Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5072. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.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; ------------------- 3-5-2 TS opt QST2 3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34558 0.82891 1.94207 H 3.02636 0.02699 2.13791 H 2.7319 1.7385 2.35231 C 1.01465 0.39136 2.58718 H 0.67646 1.06277 3.34859 H 1.21557 -0.56832 3.01561 C -0.32832 1.00037 -0.00893 H -1.20669 1.44788 -0.42498 C 0.87888 1.39724 -0.59406 H 0.78916 2.10402 -1.39238 C -0.54454 0.1523 1.08364 H -1.50166 0.4313 1.47221 H -0.55239 -0.88008 0.80253 C 2.18847 1.05078 -0.24106 H 2.49482 0.12169 -0.67447 H 2.80057 1.84566 -0.6131 Add virtual bond connecting atoms C11 and C4 Dist= 4.12D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.99929 0.99574 1.71471 H 2.80453 0.68746 2.34831 H 1.85913 2.05383 1.79033 C 0.7124 0.29106 2.18298 H 0.35905 0.88732 2.99815 H 0.88225 -0.71349 2.50998 C -0.17061 1.27868 -0.00928 H -1.00238 1.83348 -0.39041 C 1.10251 1.44806 -0.48691 H 1.27971 2.03928 -1.36096 C -0.3308 0.18069 1.04193 H -1.29967 0.17506 1.49598 H -0.17611 -0.72636 0.49582 C 2.28526 0.7553 0.25152 H 2.35684 -0.28509 0.01203 H 3.206 1.23234 -0.01224 Iteration 1 RMS(Cart)= 0.09003038 RMS(Int)= 0.62458674 Iteration 2 RMS(Cart)= 0.06267526 RMS(Int)= 0.63365547 Iteration 3 RMS(Cart)= 0.04536279 RMS(Int)= 0.64209762 Iteration 4 RMS(Cart)= 0.01374268 RMS(Int)= 0.64584143 Iteration 5 RMS(Cart)= 0.00221497 RMS(Int)= 0.64700044 Iteration 6 RMS(Cart)= 0.00067167 RMS(Int)= 0.64736353 Iteration 7 RMS(Cart)= 0.00021684 RMS(Int)= 0.64748063 Iteration 8 RMS(Cart)= 0.00007405 RMS(Int)= 0.64751948 Iteration 9 RMS(Cart)= 0.00002634 RMS(Int)= 0.64753271 Iteration 10 RMS(Cart)= 0.00000963 RMS(Int)= 0.64753732 Iteration 11 RMS(Cart)= 0.00000359 RMS(Int)= 0.64753895 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.64753954 Iteration 13 RMS(Cart)= 0.00000051 RMS(Int)= 0.64753975 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.64753983 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64753986 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64753987 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64753988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64753988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64753988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64753988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64753988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64753988 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0220 2.0220 0.0000 0.0000 2 2.0220 2.0220 0.0000 0.0000 3 2.9147 2.9141 -0.0022 -0.0006 4 4.1574 3.5174 -0.6518 -0.6400 0.9819 5 2.0220 2.0220 0.0000 0.0000 6 2.0220 2.0220 0.0000 0.0000 7 4.1181 3.5094 -0.5945 -0.6087 1.0238 8 2.0220 2.0220 0.0000 0.0000 9 2.6437 2.6175 -0.0271 -0.0262 0.9664 10 2.6454 2.7492 0.1215 0.1038 0.8546 11 2.0220 2.0220 0.0000 0.0000 12 2.6454 2.8115 0.1484 0.1661 1.1193 13 2.0220 2.0220 0.0000 0.0000 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 1.9148 1.9164 0.0023 0.0016 18 1.8337 1.8444 0.0298 0.0107 0.3598 19 1.8783 1.9328 0.0441 0.0545 1.2371 20 1.9740 1.9457 -0.0379 -0.0283 0.7468 21 1.8971 1.8259 -0.0364 -0.0711 1.9538 22 1.9628 1.9997 -0.0011 0.0369 23 1.9740 1.8864 -0.0739 -0.0876 1.1849 24 1.8337 1.9089 0.0688 0.0752 1.0937 25 1.9390 1.9555 0.0060 0.0165 26 1.9148 1.9186 0.0029 0.0039 27 1.9110 1.9550 0.0239 0.0440 1.8432 28 1.8883 1.8390 -0.0247 -0.0493 1.9971 29 2.0121 2.0752 0.0610 0.0631 1.0346 30 2.0153 2.0750 0.0606 0.0596 0.9848 31 2.2544 2.1319 -0.1218 -0.1225 1.0055 32 2.0121 2.0448 0.0452 0.0328 0.7258 33 2.2544 2.2012 -0.0883 -0.0532 0.6020 34 2.0153 2.0333 0.0438 0.0180 0.4094 35 1.9407 1.9775 0.0124 0.0368 2.9581 36 1.9400 1.9104 -0.0336 -0.0296 0.8800 37 1.8675 1.8757 0.0245 0.0082 0.3357 38 1.8376 1.9056 0.0672 0.0680 1.0117 39 1.9612 1.8723 -0.0726 -0.0890 1.2252 40 1.9182 1.9217 0.0014 0.0035 41 1.9198 1.8739 -0.0508 -0.0460 0.9040 42 1.8691 1.9255 0.0481 0.0563 1.1716 43 1.9596 1.9203 -0.0258 -0.0393 1.5222 44 1.9612 1.9807 -0.0018 0.0194 45 1.8376 1.8546 0.0392 0.0170 0.4343 46 1.9182 1.9073 -0.0104 -0.0109 1.0457 47 2.0880 1.7639 -0.3253 -0.3241 0.9962 48 0.0000 -0.3246 -0.3258 -0.3246 0.9964 49 -2.0380 -2.3571 -0.3420 -0.3191 0.9331 50 0.0000 -0.3172 -0.3250 -0.3172 0.9761 51 -2.0880 -2.4058 -0.3254 -0.3178 0.9764 52 2.1572 1.8450 -0.3416 -0.3122 0.9139 53 -2.1572 -2.3866 -0.2517 -0.2294 0.9114 54 2.0380 1.8081 -0.2521 -0.2299 0.9118 55 0.0000 -0.2244 -0.2683 -0.2244 0.8362 56 2.5109 2.8425 -2.7581 0.3315 -0.1202 57 0.3748 0.6760 0.3888 0.3012 0.7746 58 -1.7322 -1.4296 0.3869 0.3026 0.7819 59 -1.6997 -1.3772 0.3890 0.3225 0.8291 60 2.4474 2.7396 -2.7473 0.2922 -0.1064 61 0.3404 0.6340 0.3924 0.2936 0.7480 62 0.4997 0.7585 0.3168 0.2588 0.8170 63 -1.6363 -1.4079 0.3221 0.2285 0.7094 64 2.5398 2.7697 -2.8214 0.2298 -0.0815 65 -0.5040 -0.4646 0.0221 0.0395 1.7877 66 -2.5452 -2.5958 -0.0478 -0.0506 1.0601 67 1.6436 1.6006 -0.0443 -0.0430 0.9696 68 1.6887 1.6588 -0.0515 -0.0300 0.5819 69 -0.3524 -0.4725 -0.1213 -0.1201 0.9895 70 -2.4468 -2.5592 -0.1179 -0.1124 0.9535 71 -2.5083 -2.5388 -0.0495 -0.0305 0.6159 72 1.7338 1.6132 -0.1194 -0.1206 1.0104 73 -0.3606 -0.4736 -0.1160 -0.1130 0.9743 74 0.0000 -0.0171 -0.0805 -0.0171 0.2126 75 3.0814 3.0265 -0.0446 -0.0549 1.2305 76 -3.0814 -3.1070 2.9988 -0.0256 -0.0085 77 0.0000 -0.0634 -0.1070 -0.0634 0.5930 78 -2.4611 -2.3952 0.0603 0.0659 1.0929 79 -0.3584 -0.2613 0.0717 0.0971 1.3545 80 1.7292 1.8208 0.0695 0.0916 1.3176 81 0.6202 0.6947 0.1227 0.0745 0.6071 82 2.7229 2.8286 0.1342 0.1058 0.7883 83 -1.4727 -1.3725 0.1319 0.1002 0.7593 84 -0.6079 -0.6745 -0.0774 -0.0665 0.8598 85 1.4727 1.4580 -0.0524 -0.0147 0.2802 86 -2.7229 -2.7288 -0.0406 -0.0059 0.1463 87 2.4734 2.3697 -0.0415 -0.1037 2.4996 88 -1.7292 -1.7810 -0.0165 -0.0519 3.1343 89 0.3584 0.3153 -0.0047 -0.0431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5421 1.5424 1.5401 estimate D2E/DX2 ! ! R4 R(1,14) 1.8613 2.2 1.5101 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(4,11) 1.8571 2.1792 1.55 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3851 1.399 1.3703 estimate D2E/DX2 ! ! R10 R(7,11) 1.4548 1.3999 1.5285 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(9,14) 1.4878 1.3999 1.5569 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.799 109.7078 109.9769 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.6764 105.0618 108.4783 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.7398 107.6163 112.6662 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.4777 113.1006 108.7545 estimate D2E/DX2 ! ! A5 A(3,1,14) 104.6169 108.6935 104.5206 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.5767 112.4596 112.3322 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.0834 113.1006 104.6316 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3728 105.0618 112.9452 estimate D2E/DX2 ! ! A9 A(1,4,11) 112.0396 111.0966 111.7854 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.9288 109.7078 110.0457 estimate D2E/DX2 ! ! A11 A(5,4,11) 112.0115 109.4914 112.2259 estimate D2E/DX2 ! ! A12 A(6,4,11) 105.369 108.1931 105.3648 estimate D2E/DX2 ! ! A13 A(8,7,9) 118.9001 115.2829 122.2755 estimate D2E/DX2 ! ! A14 A(8,7,11) 118.8872 115.4705 122.4095 estimate D2E/DX2 ! ! A15 A(9,7,11) 122.1478 129.1661 115.207 estimate D2E/DX2 ! ! A16 A(7,9,10) 117.1608 115.2829 120.4574 estimate D2E/DX2 ! ! A17 A(7,9,14) 126.1191 129.1661 119.044 estimate D2E/DX2 ! ! A18 A(10,9,14) 116.499 115.4705 120.4953 estimate D2E/DX2 ! ! A19 A(4,11,7) 113.3023 111.1935 112.6193 estimate D2E/DX2 ! ! A20 A(4,11,12) 109.4586 111.1524 107.3027 estimate D2E/DX2 ! ! A21 A(4,11,13) 107.4697 106.999 109.803 estimate D2E/DX2 ! ! A22 A(7,11,12) 109.1811 105.2855 112.9866 estimate D2E/DX2 ! ! A23 A(7,11,13) 107.274 112.3708 104.051 estimate D2E/DX2 ! ! A24 A(12,11,13) 110.1029 109.9028 110.0612 estimate D2E/DX2 ! ! A25 A(1,14,9) 107.3651 109.9985 104.1723 estimate D2E/DX2 ! ! A26 A(1,14,15) 110.321 107.0933 112.6033 estimate D2E/DX2 ! ! A27 A(1,14,16) 110.0249 112.278 109.3177 estimate D2E/DX2 ! ! A28 A(9,14,15) 113.4834 112.3708 112.1664 estimate D2E/DX2 ! ! A29 A(9,14,16) 106.2615 105.2855 109.7799 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.2784 109.9028 108.7086 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.0643 119.6334 82.3535 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.5987 0.0 -37.3307 estimate D2E/DX2 ! ! D3 D(2,1,4,11) -135.05 -116.7678 -155.9548 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -18.1765 0.0 -37.2423 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -137.8396 -119.6334 -156.9265 estimate D2E/DX2 ! ! D6 D(3,1,4,11) 105.7092 123.5988 84.4494 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -136.7411 -123.5988 -152.4396 estimate D2E/DX2 ! ! D8 D(14,1,4,6) 103.5959 116.7678 87.8762 estimate D2E/DX2 ! ! D9 D(14,1,4,11) -12.8554 0.0 -30.7479 estimate D2E/DX2 ! ! D10 D(2,1,14,9) 162.8605 143.865 -172.1891 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 38.7335 21.4766 66.0313 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -81.9101 -99.2451 -54.9068 estimate D2E/DX2 ! ! D13 D(3,1,14,9) -78.9063 -97.387 -52.808 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 156.9667 140.2246 -174.5876 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 36.323 19.5028 64.4743 estimate D2E/DX2 ! ! D16 D(4,1,14,9) 43.4616 28.6328 64.9312 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -80.6654 -93.7556 -56.8483 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 158.691 145.5226 -177.7865 estimate D2E/DX2 ! ! D19 D(1,4,11,7) -26.6173 -28.8792 -26.3487 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -148.7296 -145.8287 -151.3018 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 91.7096 94.1725 89.0921 estimate D2E/DX2 ! ! D22 D(5,4,11,7) 95.0412 96.758 90.8567 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -27.0711 -20.1915 -34.0964 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -146.6319 -140.1902 -153.7026 estimate D2E/DX2 ! ! D25 D(6,4,11,7) -145.4603 -143.7124 -149.3885 estimate D2E/DX2 ! ! D26 D(6,4,11,12) 92.4274 99.3381 85.6585 estimate D2E/DX2 ! ! D27 D(6,4,11,13) -27.1333 -20.6607 -33.9477 estimate D2E/DX2 ! ! D28 D(8,7,9,10) -0.9802 0.0 -9.2218 estimate D2E/DX2 ! ! D29 D(8,7,9,14) 173.4033 176.5511 171.4347 estimate D2E/DX2 ! ! D30 D(11,7,9,10) -178.0186 -176.5511 167.0831 estimate D2E/DX2 ! ! D31 D(11,7,9,14) -3.6351 0.0 -12.2605 estimate D2E/DX2 ! ! D32 D(8,7,11,4) -137.2367 -141.0126 -134.103 estimate D2E/DX2 ! ! D33 D(8,7,11,12) -14.9699 -20.5359 -12.3175 estimate D2E/DX2 ! ! D34 D(8,7,11,13) 104.323 99.0754 107.0407 estimate D2E/DX2 ! ! D35 D(9,7,11,4) 39.802 35.5331 49.5977 estimate D2E/DX2 ! ! D36 D(9,7,11,12) 162.0689 156.0098 171.3831 estimate D2E/DX2 ! ! D37 D(9,7,11,13) -78.6382 -84.3788 -69.2587 estimate D2E/DX2 ! ! D38 D(7,9,14,1) -38.6432 -34.8326 -43.6964 estimate D2E/DX2 ! ! D39 D(7,9,14,15) 83.5372 84.3788 78.372 estimate D2E/DX2 ! ! D40 D(7,9,14,16) -156.35 -156.0098 -160.6583 estimate D2E/DX2 ! ! D41 D(10,9,14,1) 135.7732 141.7131 136.9603 estimate D2E/DX2 ! ! D42 D(10,9,14,15) -102.0465 -99.0754 -100.9713 estimate D2E/DX2 ! ! D43 D(10,9,14,16) 18.0664 20.5359 19.9984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230713 0.891521 1.758558 2 1 0 3.028830 0.279265 2.123320 3 1 0 2.396856 1.910001 2.041391 4 6 0 0.946840 0.329205 2.401596 5 1 0 0.683209 0.960831 3.224060 6 1 0 1.130761 -0.665607 2.750054 7 6 0 -0.331618 1.109325 0.064962 8 1 0 -1.213280 1.614377 -0.270442 9 6 0 0.881545 1.413732 -0.530122 10 1 0 0.871193 2.138071 -1.317603 11 6 0 -0.436881 0.172415 1.172966 12 1 0 -1.373076 0.319294 1.669823 13 1 0 -0.390116 -0.813838 0.760633 14 6 0 2.217212 0.917077 -0.102534 15 1 0 2.455707 -0.051689 -0.489202 16 1 0 2.930930 1.627402 -0.464400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.750830 0.000000 4 C 1.542085 2.101098 2.175135 0.000000 5 H 2.132432 2.679197 2.288278 1.070000 0.000000 6 H 2.148861 2.210937 2.956172 1.070000 1.752222 7 C 3.079163 4.027214 3.462936 2.775410 3.321419 8 H 4.062074 5.050556 4.297098 3.668456 4.029310 9 C 2.707584 3.597026 3.025744 3.126569 3.786600 10 H 3.586773 4.466599 3.696282 4.136443 4.695523 11 C 2.824197 3.595239 3.435612 1.857094 2.466412 12 H 3.650015 4.425385 4.108625 2.432612 2.656225 13 H 3.282201 3.839398 4.102054 2.405568 3.220240 14 C 1.861316 2.453560 2.369512 2.868816 3.663511 15 H 2.447997 2.695045 3.202435 3.283058 4.237364 16 H 2.444047 2.919478 2.577612 3.719658 4.370503 6 7 8 9 10 6 H 0.000000 7 C 3.535344 0.000000 8 H 4.451545 1.070000 0.000000 9 C 3.891698 1.385119 2.120374 0.000000 10 H 4.947102 2.101561 2.390780 1.070000 0.000000 11 C 2.376340 1.454838 2.182997 2.485885 3.431879 12 H 2.899333 2.069870 2.338248 3.334796 4.155647 13 H 2.508553 2.045956 2.763501 2.871452 3.824099 14 C 3.438390 2.561552 3.504668 1.487784 2.186089 15 H 3.553189 3.069892 4.035480 2.151074 2.827009 16 H 4.339494 3.345571 4.148766 2.061541 2.287193 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.754087 0.000000 14 C 3.037373 4.048303 3.246427 0.000000 15 H 3.343664 4.411189 3.200260 1.070000 0.000000 16 H 4.017474 4.979007 4.299965 1.070000 1.745221 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 1.307087 -0.859946 -0.233562 2 1 0 2.108237 -1.301467 0.321521 3 1 0 1.367647 -1.160524 -1.258689 4 6 0 1.484622 0.664234 -0.080646 5 1 0 1.938794 1.037076 -0.974859 6 1 0 2.115254 0.865543 0.759995 7 6 0 -1.284396 0.802826 -0.208046 8 1 0 -2.067218 1.356480 -0.682975 9 6 0 -1.384211 -0.577214 -0.144168 10 1 0 -2.260519 -1.023588 -0.565753 11 6 0 -0.121261 1.518863 0.292913 12 1 0 -0.107058 2.503277 -0.126168 13 1 0 -0.215988 1.573617 1.357304 14 6 0 -0.336245 -1.510347 0.350335 15 1 0 -0.334126 -1.623954 1.414285 16 1 0 -0.538603 -2.456951 -0.105617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2738517 3.9559624 2.2750951 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 226.2691940602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4723935. 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) = -231.651576105 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0040 ********************************************************************** 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 -- -11.17857 -11.17705 -11.17686 -11.17131 -11.16348 Alpha occ. eigenvalues -- -11.16281 -1.08110 -0.99793 -0.97814 -0.85534 Alpha occ. eigenvalues -- -0.80783 -0.69631 -0.65541 -0.62728 -0.56352 Alpha occ. eigenvalues -- -0.55941 -0.53034 -0.52545 -0.50896 -0.47554 Alpha occ. eigenvalues -- -0.43921 -0.38540 -0.31885 Alpha virt. eigenvalues -- 0.17413 0.24269 0.26279 0.29785 0.31427 Alpha virt. eigenvalues -- 0.33389 0.34039 0.34363 0.35318 0.39964 Alpha virt. eigenvalues -- 0.40661 0.41903 0.43501 0.44390 0.45506 Alpha virt. eigenvalues -- 0.60231 0.62120 0.84050 0.88278 0.96838 Alpha virt. eigenvalues -- 0.99327 1.00228 1.01362 1.04151 1.06238 Alpha virt. eigenvalues -- 1.06762 1.10172 1.13898 1.16450 1.18555 Alpha virt. eigenvalues -- 1.22032 1.27236 1.28400 1.33324 1.34593 Alpha virt. eigenvalues -- 1.36139 1.38631 1.39458 1.40026 1.42041 Alpha virt. eigenvalues -- 1.44697 1.45760 1.47598 1.60123 1.71251 Alpha virt. eigenvalues -- 1.78313 1.93042 2.05468 2.20856 2.28508 Alpha virt. eigenvalues -- 2.72721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335315 0.377251 0.381534 0.239803 -0.050259 -0.050171 2 H 0.377251 0.519228 -0.029613 -0.056913 0.003075 -0.004399 3 H 0.381534 -0.029613 0.503867 -0.044990 -0.004141 0.003036 4 C 0.239803 -0.056913 -0.044990 5.337312 0.381570 0.380598 5 H -0.050259 0.003075 -0.004141 0.381570 0.501925 -0.030513 6 H -0.050171 -0.004399 0.003036 0.380598 -0.030513 0.514691 7 C -0.008104 0.000012 0.000889 -0.038857 0.000162 0.001481 8 H -0.000024 0.000001 -0.000002 0.001491 -0.000026 -0.000012 9 C -0.049828 0.001405 0.000568 -0.006496 0.000122 0.000018 10 H 0.001850 -0.000009 -0.000074 0.000014 0.000002 0.000000 11 C -0.032203 0.002270 0.001028 0.285546 -0.016774 -0.025173 12 H 0.000987 -0.000024 -0.000037 -0.017616 -0.000517 0.000167 13 H -0.000125 0.000018 0.000002 -0.023090 0.000629 -0.000410 14 C 0.292980 -0.019117 -0.026092 -0.028203 0.001718 0.001218 15 H -0.020169 -0.000243 0.000945 -0.000312 -0.000008 0.000155 16 H -0.016765 -0.000065 -0.000548 0.000908 -0.000025 -0.000023 7 8 9 10 11 12 1 C -0.008104 -0.000024 -0.049828 0.001850 -0.032203 0.000987 2 H 0.000012 0.000001 0.001405 -0.000009 0.002270 -0.000024 3 H 0.000889 -0.000002 0.000568 -0.000074 0.001028 -0.000037 4 C -0.038857 0.001491 -0.006496 0.000014 0.285546 -0.017616 5 H 0.000162 -0.000026 0.000122 0.000002 -0.016774 -0.000517 6 H 0.001481 -0.000012 0.000018 0.000000 -0.025173 0.000167 7 C 5.303136 0.404888 0.553657 -0.045001 0.259188 -0.055986 8 H 0.404888 0.450323 -0.039686 -0.001492 -0.039209 -0.003450 9 C 0.553657 -0.039686 5.281068 0.404108 -0.091820 0.004054 10 H -0.045001 -0.001492 0.404108 0.468107 0.002402 -0.000052 11 C 0.259188 -0.039209 -0.091820 0.002402 5.327037 0.385116 12 H -0.055986 -0.003450 0.004054 -0.000052 0.385116 0.507840 13 H -0.067886 0.002060 -0.002928 -0.000053 0.388450 -0.027909 14 C -0.070928 0.001737 0.272059 -0.042413 -0.007966 0.000033 15 H -0.001064 -0.000030 -0.050404 0.001633 0.000617 -0.000019 16 H 0.003506 -0.000042 -0.060033 -0.003494 -0.000004 0.000001 13 14 15 16 1 C -0.000125 0.292980 -0.020169 -0.016765 2 H 0.000018 -0.019117 -0.000243 -0.000065 3 H 0.000002 -0.026092 0.000945 -0.000548 4 C -0.023090 -0.028203 -0.000312 0.000908 5 H 0.000629 0.001718 -0.000008 -0.000025 6 H -0.000410 0.001218 0.000155 -0.000023 7 C -0.067886 -0.070928 -0.001064 0.003506 8 H 0.002060 0.001737 -0.000030 -0.000042 9 C -0.002928 0.272059 -0.050404 -0.060033 10 H -0.000053 -0.042413 0.001633 -0.003494 11 C 0.388450 -0.007966 0.000617 -0.000004 12 H -0.027909 0.000033 -0.000019 0.000001 13 H 0.500052 0.000911 0.000621 -0.000030 14 C 0.000911 5.301394 0.384254 0.383883 15 H 0.000621 0.384254 0.492231 -0.030364 16 H -0.000030 0.383883 -0.030364 0.511677 Mulliken charges: 1 1 C -0.402072 2 H 0.207124 3 H 0.213630 4 C -0.410766 5 H 0.213060 6 H 0.209338 7 C -0.239094 8 H 0.223474 9 C -0.215865 10 H 0.214471 11 C -0.438505 12 H 0.207412 13 H 0.229688 14 C -0.445470 15 H 0.222155 16 H 0.211420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018682 4 C 0.011632 7 C -0.015621 9 C -0.001394 11 C -0.001405 14 C -0.011894 Electronic spatial extent (au): = 605.0576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3460 Y= -0.0242 Z= -0.0325 Tot= 0.3484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8728 YY= -37.5307 ZZ= -39.3124 XY= 0.0732 XZ= 0.7951 YZ= -0.1936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3658 YY= 0.7079 ZZ= -1.0737 XY= 0.0732 XZ= 0.7951 YZ= -0.1936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4507 YYY= 0.5701 ZZZ= 1.9273 XYY= -3.9937 XXY= -0.2595 XXZ= -3.6439 XZZ= 2.3280 YZZ= -0.2174 YYZ= -1.2927 XYZ= 0.2154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.4459 YYYY= -356.1217 ZZZZ= -80.5964 XXXY= -0.0925 XXXZ= 11.8849 YYYX= 0.4977 YYYZ= -1.6912 ZZZX= -2.4525 ZZZY= 0.1742 XXYY= -121.6059 XXZZ= -77.0832 YYZZ= -72.5386 XXYZ= -1.6630 YYXZ= 2.3168 ZZXY= 0.1179 N-N= 2.262691940602D+02 E-N=-9.904931402670D+02 KE= 2.307238143894D+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 -0.009785238 -0.007344013 -0.063546662 2 1 0.014767827 -0.000748816 -0.008299480 3 1 0.000416009 0.007322599 -0.002159741 4 6 -0.036723450 -0.001431587 -0.063917680 5 1 -0.014977871 0.003004186 0.002229308 6 1 -0.003916206 -0.007586469 0.001884941 7 6 0.080713213 0.033982127 -0.038721923 8 1 -0.002263863 0.000769682 -0.002535664 9 6 -0.070777805 -0.010096166 0.027811489 10 1 0.000197411 0.002435566 -0.003912666 11 6 0.040955255 0.004083460 0.050759467 12 1 -0.004131534 -0.004865186 0.011593110 13 1 0.004483626 -0.014692348 0.008899336 14 6 -0.014769982 0.004363601 0.068763932 15 1 0.001322047 -0.011026072 0.004476945 16 1 0.014490562 0.001829435 0.006675291 ------------------------------------------------------------------- Cartesian Forces: Max 0.080713213 RMS 0.027195146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077857623 RMS 0.015050878 Search for a saddle point. Step number 1 out of a maximum of 99 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 --- 0.00537 0.01344 0.01456 0.01755 0.02779 Eigenvalues --- 0.03108 0.03866 0.04234 0.04768 0.04872 Eigenvalues --- 0.05273 0.05776 0.05884 0.07471 0.08056 Eigenvalues --- 0.08424 0.08575 0.08735 0.09607 0.10292 Eigenvalues --- 0.11346 0.12281 0.12830 0.15936 0.15982 Eigenvalues --- 0.20291 0.20800 0.21826 0.27642 0.32352 Eigenvalues --- 0.36133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.465731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D27 D23 D26 D22 1 0.29746 0.28652 0.28521 0.27427 0.26850 D25 D21 D20 D19 D7 1 0.25756 0.25184 0.23958 0.22288 -0.18843 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.00000 -0.06115 0.04234 2 R2 0.00000 0.00000 0.00040 0.01344 3 R3 -0.00057 0.00057 0.00108 0.01456 4 R4 -0.37479 0.37479 0.00055 0.01755 5 R5 0.00000 0.00000 -0.00158 0.02779 6 R6 0.00000 0.00000 0.00140 0.03108 7 R7 -0.34564 0.34564 0.00014 0.03866 8 R8 0.00000 0.00000 -0.00195 0.00537 9 R9 -0.01621 0.01621 -0.00135 0.04768 10 R10 0.06800 -0.06800 -0.00166 0.04872 11 R11 0.00000 0.00000 -0.00044 0.05273 12 R12 0.08744 -0.08744 -0.00447 0.05776 13 R13 0.00000 0.00000 -0.00227 0.05884 14 R14 0.00000 0.00000 -0.00908 0.07471 15 R15 0.00000 0.00000 0.00608 0.08056 16 R16 0.00000 0.00000 -0.00291 0.08424 17 A1 0.00189 -0.00189 -0.02965 0.08575 18 A2 0.01329 -0.01329 0.01537 0.08735 19 A3 0.02493 -0.02493 -0.01483 0.09607 20 A4 -0.02136 0.02136 -0.03094 0.10292 21 A5 -0.02478 0.02478 -0.00191 0.11346 22 A6 0.00622 -0.00622 -0.00158 0.12281 23 A7 -0.04415 0.04415 0.00071 0.12830 24 A8 0.03972 -0.03972 0.00010 0.15936 25 A9 0.00670 -0.00670 0.00054 0.15982 26 A10 0.00246 -0.00246 0.00974 0.20291 27 A11 0.01532 -0.01532 -0.00138 0.20800 28 A12 -0.01731 0.01731 -0.00396 0.21826 29 A13 0.03558 -0.03558 0.00134 0.27642 30 A14 0.03496 -0.03496 -0.00250 0.32352 31 A15 -0.06932 0.06932 0.00789 0.36133 32 A16 0.02474 -0.02474 0.00323 0.37230 33 A17 -0.04618 0.04618 0.00226 0.37230 34 A18 0.02223 -0.02223 0.00359 0.37230 35 A19 0.01050 -0.01050 0.00431 0.37230 36 A20 -0.01954 0.01954 0.00151 0.37230 37 A21 0.01190 -0.01190 0.00433 0.37230 38 A22 0.03818 -0.03818 0.00515 0.37230 39 A23 -0.04336 0.04336 0.00431 0.37230 40 A24 0.00130 -0.00130 0.00350 0.37230 41 A25 -0.02707 0.02707 0.00417 0.37230 42 A26 0.02884 -0.02884 -0.03623 0.46573 43 A27 -0.01752 0.01752 0.000001000.00000 44 A28 0.00086 -0.00086 0.000001000.00000 45 A29 0.01902 -0.01902 0.000001000.00000 46 A30 -0.00572 0.00572 0.000001000.00000 47 D1 -0.18847 0.18847 0.000001000.00000 48 D2 -0.18824 0.18824 0.000001000.00000 49 D3 -0.19581 0.19581 0.000001000.00000 50 D4 -0.18724 0.18724 0.000001000.00000 51 D5 -0.18701 0.18701 0.000001000.00000 52 D6 -0.19458 0.19458 0.000001000.00000 53 D7 -0.14362 0.14362 0.000001000.00000 54 D8 -0.14339 0.14339 0.000001000.00000 55 D9 -0.15096 0.15096 0.000001000.00000 56 D10 0.21526 -0.21526 0.000001000.00000 57 D11 0.21392 -0.21392 0.000001000.00000 58 D12 0.21382 -0.21382 0.000001000.00000 59 D13 0.21582 -0.21582 0.000001000.00000 60 D14 0.21447 -0.21447 0.000001000.00000 61 D15 0.21437 -0.21437 0.000001000.00000 62 D16 0.17528 -0.17528 0.000001000.00000 63 D17 0.17394 -0.17394 0.000001000.00000 64 D18 0.17384 -0.17384 0.000001000.00000 65 D19 0.01360 -0.01360 0.000001000.00000 66 D20 -0.02851 0.02851 0.000001000.00000 67 D21 -0.02605 0.02605 0.000001000.00000 68 D22 -0.02781 0.02781 0.000001000.00000 69 D23 -0.06993 0.06993 0.000001000.00000 70 D24 -0.06746 0.06746 0.000001000.00000 71 D25 -0.02723 0.02723 0.000001000.00000 72 D26 -0.06935 0.06935 0.000001000.00000 73 D27 -0.06688 0.06688 0.000001000.00000 74 D28 -0.03886 0.03886 0.000001000.00000 75 D29 -0.02734 0.02734 0.000001000.00000 76 D30 -0.06796 0.06796 0.000001000.00000 77 D31 -0.05644 0.05644 0.000001000.00000 78 D32 0.03505 -0.03505 0.000001000.00000 79 D33 0.04494 -0.04494 0.000001000.00000 80 D34 0.04270 -0.04270 0.000001000.00000 81 D35 0.06416 -0.06416 0.000001000.00000 82 D36 0.07406 -0.07406 0.000001000.00000 83 D37 0.07181 -0.07181 0.000001000.00000 84 D38 -0.04353 0.04353 0.000001000.00000 85 D39 -0.02570 0.02570 0.000001000.00000 86 D40 -0.01950 0.01950 0.000001000.00000 87 D41 -0.03192 0.03192 0.000001000.00000 88 D42 -0.01409 0.01409 0.000001000.00000 89 D43 -0.00789 0.00789 0.000001000.00000 RFO step: Lambda0=8.588503013D-02 Lambda=-2.49722319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.09232416 RMS(Int)= 0.00529745 Iteration 2 RMS(Cart)= 0.00550441 RMS(Int)= 0.00119378 Iteration 3 RMS(Cart)= 0.00002239 RMS(Int)= 0.00119356 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00861 0.00000 0.00636 0.00636 2.02837 R2 2.02201 0.00646 0.00000 0.00477 0.00477 2.02678 R3 2.91412 -0.00010 0.00000 0.00373 0.00353 2.91764 R4 3.51738 -0.07786 0.00000 0.17007 0.16933 3.68670 R5 2.02201 0.00718 0.00000 0.00530 0.00530 2.02731 R6 2.02201 0.00699 0.00000 0.00516 0.00516 2.02717 R7 3.50940 -0.07765 0.00000 0.14625 0.14692 3.65632 R8 2.02201 0.00302 0.00000 0.00223 0.00223 2.02424 R9 2.61750 -0.07177 0.00000 -0.03032 -0.03017 2.58732 R10 2.74924 0.02620 0.00000 -0.03815 -0.03703 2.71221 R11 2.02201 0.00453 0.00000 0.00334 0.00334 2.02535 R12 2.81151 0.00685 0.00000 -0.07098 -0.07190 2.73960 R13 2.02201 0.00833 0.00000 0.00615 0.00615 2.02816 R14 2.02201 0.01031 0.00000 0.00761 0.00761 2.02962 R15 2.02201 0.00866 0.00000 0.00639 0.00639 2.02840 R16 2.02201 0.00862 0.00000 0.00637 0.00637 2.02837 A1 1.91635 -0.00042 0.00000 -0.00143 -0.00217 1.91419 A2 1.84440 0.00830 0.00000 0.00533 0.00623 1.85063 A3 1.93277 -0.00568 0.00000 -0.04740 -0.04715 1.88562 A4 1.94565 0.00388 0.00000 0.02701 0.02791 1.97357 A5 1.82591 -0.00305 0.00000 0.01621 0.01848 1.84439 A6 1.99974 -0.00327 0.00000 -0.00083 -0.00591 1.99383 A7 1.88641 0.00494 0.00000 0.05644 0.05897 1.94538 A8 1.90892 0.00180 0.00000 -0.03255 -0.03276 1.87616 A9 1.95546 0.00645 0.00000 0.01217 0.00910 1.96456 A10 1.91862 0.00153 0.00000 -0.00151 -0.00188 1.91674 A11 1.95497 -0.00902 0.00000 -0.04146 -0.04210 1.91287 A12 1.83904 -0.00578 0.00000 0.00403 0.00577 1.84480 A13 2.07520 -0.00317 0.00000 -0.03305 -0.03336 2.04184 A14 2.07497 -0.00132 0.00000 -0.02963 -0.02995 2.04503 A15 2.13188 0.00458 0.00000 0.06164 0.06199 2.19387 A16 2.04484 0.00276 0.00000 -0.01425 -0.01349 2.03135 A17 2.20119 -0.00469 0.00000 0.02676 0.02494 2.22613 A18 2.03329 0.00194 0.00000 -0.01311 -0.01213 2.02116 A19 1.97750 -0.00820 0.00000 -0.01925 -0.02104 1.95646 A20 1.91041 -0.00308 0.00000 0.00510 0.00582 1.91623 A21 1.87570 -0.00778 0.00000 -0.03026 -0.03011 1.84559 A22 1.90557 0.00959 0.00000 -0.01727 -0.01808 1.88749 A23 1.87228 0.01065 0.00000 0.06752 0.06924 1.94152 A24 1.92166 -0.00119 0.00000 -0.00478 -0.00515 1.91651 A25 1.87387 0.00373 0.00000 0.03096 0.02801 1.90189 A26 1.92547 -0.00573 0.00000 -0.04211 -0.04238 1.88309 A27 1.92030 -0.00908 0.00000 -0.00428 -0.00273 1.91757 A28 1.98066 0.00346 0.00000 0.00710 0.00828 1.98894 A29 1.85461 0.00498 0.00000 0.00214 0.00301 1.85762 A30 1.90727 0.00254 0.00000 0.00785 0.00710 1.91437 D1 1.76391 0.00863 0.00000 0.21036 0.21043 1.97434 D2 -0.32461 0.00284 0.00000 0.19759 0.19767 -0.12694 D3 -2.35707 0.00499 0.00000 0.20581 0.20574 -2.15132 D4 -0.31724 0.00199 0.00000 0.19420 0.19346 -0.12378 D5 -2.40575 -0.00381 0.00000 0.18144 0.18070 -2.22506 D6 1.84497 -0.00166 0.00000 0.18965 0.18878 2.03375 D7 -2.38658 0.00539 0.00000 0.15383 0.15227 -2.23431 D8 1.80809 -0.00041 0.00000 0.14107 0.13951 1.94760 D9 -0.22437 0.00175 0.00000 0.14928 0.14758 -0.07678 D10 2.84245 0.00598 0.00000 -0.19439 -0.19542 2.64703 D11 0.67603 0.00284 0.00000 -0.19711 -0.19683 0.47920 D12 -1.42960 0.00923 0.00000 -0.17703 -0.17758 -1.60718 D13 -1.37718 0.00091 0.00000 -0.21051 -0.21114 -1.58832 D14 2.73958 -0.00223 0.00000 -0.21323 -0.21255 2.52704 D15 0.63396 0.00416 0.00000 -0.19316 -0.19330 0.44065 D16 0.75855 0.00165 0.00000 -0.16574 -0.16614 0.59241 D17 -1.40788 -0.00149 0.00000 -0.16846 -0.16754 -1.57542 D18 2.76968 0.00490 0.00000 -0.14839 -0.14830 2.62138 D19 -0.46456 0.00040 0.00000 -0.02394 -0.02591 -0.49047 D20 -2.59582 -0.00407 0.00000 0.00780 0.00712 -2.58870 D21 1.60063 0.00363 0.00000 0.02837 0.02738 1.62801 D22 1.65878 0.00496 0.00000 0.02817 0.02623 1.68501 D23 -0.47248 0.00049 0.00000 0.05992 0.05927 -0.41321 D24 -2.55921 0.00819 0.00000 0.08048 0.07952 -2.47969 D25 -2.53876 -0.00169 0.00000 0.00627 0.00518 -2.53358 D26 1.61316 -0.00616 0.00000 0.03802 0.03822 1.65138 D27 -0.47357 0.00154 0.00000 0.05858 0.05847 -0.41510 D28 -0.01711 -0.00004 0.00000 0.03717 0.03758 0.02047 D29 3.02646 0.00019 0.00000 0.02864 0.02835 3.05481 D30 -3.10701 -0.00221 0.00000 0.06182 0.06352 -3.04349 D31 -0.06344 -0.00198 0.00000 0.05329 0.05429 -0.00916 D32 -2.39523 -0.00248 0.00000 -0.04014 -0.04031 -2.43554 D33 -0.26127 -0.00505 0.00000 -0.05933 -0.05940 -0.32068 D34 1.82078 0.00494 0.00000 -0.03585 -0.03550 1.78528 D35 0.69468 -0.00037 0.00000 -0.06488 -0.06639 0.62829 D36 2.82864 -0.00293 0.00000 -0.08407 -0.08548 2.74316 D37 -1.37250 0.00705 0.00000 -0.06059 -0.06158 -1.43408 D38 -0.67445 -0.00185 0.00000 0.04163 0.04400 -0.63045 D39 1.45800 -0.00423 0.00000 0.01488 0.01551 1.47351 D40 -2.72882 0.00430 0.00000 0.03022 0.03138 -2.69744 D41 2.36969 -0.00157 0.00000 0.03307 0.03473 2.40442 D42 -1.78105 -0.00395 0.00000 0.00632 0.00624 -1.77481 D43 0.31532 0.00458 0.00000 0.02166 0.02212 0.33743 Item Value Threshold Converged? Maximum Force 0.077858 0.000450 NO RMS Force 0.015051 0.000300 NO Maximum Displacement 0.355714 0.001800 NO RMS Displacement 0.092258 0.001200 NO Predicted change in Energy= 2.886417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271263 0.850222 1.800687 2 1 0 3.010060 0.114866 2.056705 3 1 0 2.585091 1.814347 2.150380 4 6 0 0.952471 0.372293 2.445789 5 1 0 0.635593 1.034532 3.228053 6 1 0 1.126063 -0.607455 2.846680 7 6 0 -0.315538 1.042908 0.030172 8 1 0 -1.199583 1.512002 -0.351725 9 6 0 0.875066 1.401059 -0.543211 10 1 0 0.827360 2.139732 -1.318307 11 6 0 -0.473080 0.164460 1.154195 12 1 0 -1.417109 0.379945 1.617066 13 1 0 -0.443293 -0.865290 0.850446 14 6 0 2.206855 0.990188 -0.144139 15 1 0 2.512555 0.045993 -0.553035 16 1 0 2.875048 1.761579 -0.476695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073365 0.000000 3 H 1.072525 1.754311 0.000000 4 C 1.543951 2.109817 2.198234 0.000000 5 H 2.178706 2.802844 2.360092 1.072804 0.000000 6 H 2.128475 2.166853 2.911824 1.072732 1.755598 7 C 3.140604 4.003461 3.674785 2.809409 3.336340 8 H 4.137342 5.047139 4.547053 3.708956 4.051007 9 C 2.783280 3.601674 3.217207 3.162036 3.796594 10 H 3.670942 4.500552 3.902215 4.160278 4.682695 11 C 2.901662 3.598507 3.614820 1.934841 2.507403 12 H 3.722764 4.456835 4.284803 2.510329 2.690232 13 H 3.348844 3.787006 4.247516 2.454565 3.228983 14 C 1.950920 2.501008 2.467209 2.943297 3.720552 15 H 2.499002 2.657629 3.231220 3.396068 4.335530 16 H 2.526182 3.024567 2.643554 3.763951 4.389636 6 7 8 9 10 6 H 0.000000 7 C 3.568561 0.000000 8 H 4.486705 1.071181 0.000000 9 C 3.948227 1.369153 2.086419 0.000000 10 H 4.998338 2.080297 2.331700 1.071768 0.000000 11 C 2.453084 1.435242 2.147433 2.495569 3.421420 12 H 2.992430 2.042355 2.281449 3.311124 4.092788 13 H 2.552314 2.080959 2.769243 2.969291 3.917679 14 C 3.558873 2.528958 3.452419 1.449736 2.145490 15 H 3.729265 3.054845 3.996207 2.125481 2.794507 16 H 4.440280 3.309568 4.084179 2.033304 2.245960 11 12 13 14 15 11 C 0.000000 12 H 1.073254 0.000000 13 H 1.074027 1.756882 0.000000 14 C 3.090235 4.075212 3.384565 0.000000 15 H 3.441320 4.501458 3.396650 1.073383 0.000000 16 H 4.052228 4.971454 4.435440 1.073368 1.755125 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 1.382873 -0.861225 -0.169759 2 1 0 2.085252 -1.243088 0.546451 3 1 0 1.597645 -1.268206 -1.138546 4 6 0 1.513129 0.676310 -0.116809 5 1 0 1.916298 1.067785 -1.030653 6 1 0 2.164728 0.916806 0.700709 7 6 0 -1.293843 0.781512 -0.167979 8 1 0 -2.105650 1.317940 -0.615911 9 6 0 -1.386533 -0.584379 -0.149868 10 1 0 -2.259196 -1.008673 -0.604975 11 6 0 -0.167146 1.550484 0.278290 12 1 0 -0.202042 2.507102 -0.207033 13 1 0 -0.183561 1.682266 1.344076 14 6 0 -0.387090 -1.531814 0.303139 15 1 0 -0.401184 -1.707359 1.361976 16 1 0 -0.580632 -2.449904 -0.218179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2188821 3.8260053 2.1955304 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 224.4232831489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.003208 0.006215 -0.003802 Ang= 0.91 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=4723751. 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) = -231.627272889 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0040 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 -0.013735044 -0.004035036 -0.063236784 2 1 0.010996615 0.000291926 -0.009628198 3 1 -0.001164529 0.006190032 -0.003884429 4 6 -0.035483527 -0.004137595 -0.060915472 5 1 -0.009837264 0.004158362 -0.001864620 6 1 -0.008635093 -0.006262206 0.001143943 7 6 0.061603567 0.037747354 -0.043963137 8 1 -0.002748032 0.001778826 -0.001526933 9 6 -0.072412707 -0.005873570 0.018221097 10 1 -0.000921082 0.001337047 -0.004120252 11 6 0.044098531 -0.004276261 0.061180163 12 1 -0.001398689 -0.005104408 0.013486812 13 1 0.004992273 -0.008479951 0.006682050 14 6 0.007796000 -0.004520094 0.074148083 15 1 0.002217464 -0.008297183 0.005922040 16 1 0.014631519 -0.000517243 0.008355638 ------------------------------------------------------------------- Cartesian Forces: Max 0.074148083 RMS 0.026816009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081129088 RMS 0.014986885 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- 0.00538 0.01368 0.01432 0.01755 0.02629 Eigenvalues --- 0.03008 0.03864 0.04703 0.04772 0.04855 Eigenvalues --- 0.05228 0.05821 0.05960 0.06729 0.07880 Eigenvalues --- 0.08128 0.08446 0.08732 0.09263 0.10094 Eigenvalues --- 0.11403 0.12296 0.12824 0.15927 0.15967 Eigenvalues --- 0.20722 0.21122 0.21622 0.27711 0.32418 Eigenvalues --- 0.36189 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.466291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D27 D23 D26 D22 1 0.29623 0.28679 0.28598 0.27654 0.26730 D25 D21 D20 D19 D7 1 0.25786 0.25047 0.24022 0.22154 -0.19300 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00546 -0.00546 -0.09696 0.04772 2 R2 0.00409 -0.00409 -0.00186 0.01368 3 R3 0.00312 -0.00312 0.00135 0.01432 4 R4 -0.51321 0.51321 -0.00039 0.01755 5 R5 0.00455 -0.00455 -0.00053 0.02629 6 R6 0.00443 -0.00443 0.00381 0.03008 7 R7 -0.49683 0.49683 -0.00055 0.03864 8 R8 0.00192 -0.00192 -0.00390 0.04703 9 R9 -0.05399 0.05399 -0.00305 0.00538 10 R10 0.07723 -0.07723 0.00121 0.04855 11 R11 0.00287 -0.00287 0.00047 0.05228 12 R12 0.10539 -0.10539 -0.00618 0.05821 13 R13 0.00528 -0.00528 0.00050 0.05960 14 R14 0.00653 -0.00653 -0.03041 0.06729 15 R15 0.00549 -0.00549 -0.01897 0.07880 16 R16 0.00546 -0.00546 -0.00327 0.08128 17 A1 0.00033 -0.00033 -0.00464 0.08446 18 A2 0.01802 -0.01802 0.00206 0.08732 19 A3 0.01153 -0.01153 -0.00592 0.09263 20 A4 -0.00767 0.00767 0.01415 0.10094 21 A5 -0.05216 0.05216 0.00192 0.11403 22 A6 0.03093 -0.03093 -0.00025 0.12296 23 A7 -0.03780 0.03780 0.00017 0.12824 24 A8 0.04737 -0.04737 0.00072 0.15927 25 A9 0.02650 -0.02650 0.00059 0.15967 26 A10 0.00248 -0.00248 0.00630 0.20722 27 A11 0.00457 -0.00457 0.00020 0.21122 28 A12 -0.04261 0.04261 -0.00165 0.21622 29 A13 0.03610 -0.03610 -0.00198 0.27711 30 A14 0.03602 -0.03602 0.00576 0.32418 31 A15 -0.07252 0.07252 0.01261 0.36189 32 A16 0.02411 -0.02411 0.00432 0.37223 33 A17 -0.03935 0.03935 0.00000 0.37230 34 A18 0.01223 -0.01223 0.00000 0.37230 35 A19 0.01641 -0.01641 0.00000 0.37230 36 A20 -0.02678 0.02678 0.00000 0.37230 37 A21 -0.01525 0.01525 0.00000 0.37230 38 A22 0.05375 -0.05375 0.00000 0.37230 39 A23 -0.02915 0.02915 0.00000 0.37230 40 A24 -0.00159 0.00159 0.00000 0.37230 41 A25 -0.02207 0.02207 0.00550 0.37236 42 A26 0.02016 -0.02016 -0.02670 0.46629 43 A27 -0.04150 0.04150 0.000001000.00000 44 A28 0.02243 -0.02243 0.000001000.00000 45 A29 0.02273 -0.02273 0.000001000.00000 46 A30 -0.00506 0.00506 0.000001000.00000 47 D1 -0.15322 0.15322 0.000001000.00000 48 D2 -0.16409 0.16409 0.000001000.00000 49 D3 -0.15611 0.15611 0.000001000.00000 50 D4 -0.16107 0.16107 0.000001000.00000 51 D5 -0.17194 0.17194 0.000001000.00000 52 D6 -0.16396 0.16396 0.000001000.00000 53 D7 -0.10900 0.10900 0.000001000.00000 54 D8 -0.11987 0.11987 0.000001000.00000 55 D9 -0.11189 0.11189 0.000001000.00000 56 D10 0.18181 -0.18181 0.000001000.00000 57 D11 0.15524 -0.15524 0.000001000.00000 58 D12 0.17320 -0.17320 0.000001000.00000 59 D13 0.16108 -0.16108 0.000001000.00000 60 D14 0.13451 -0.13451 0.000001000.00000 61 D15 0.15247 -0.15247 0.000001000.00000 62 D16 0.13271 -0.13271 0.000001000.00000 63 D17 0.10615 -0.10615 0.000001000.00000 64 D18 0.12411 -0.12411 0.000001000.00000 65 D19 0.01461 -0.01461 0.000001000.00000 66 D20 -0.04570 0.04570 0.000001000.00000 67 D21 -0.02146 0.02146 0.000001000.00000 68 D22 -0.01202 0.01202 0.000001000.00000 69 D23 -0.07234 0.07234 0.000001000.00000 70 D24 -0.04810 0.04810 0.000001000.00000 71 D25 -0.03044 0.03044 0.000001000.00000 72 D26 -0.09076 0.09076 0.000001000.00000 73 D27 -0.06652 0.06652 0.000001000.00000 74 D28 0.00353 -0.00353 0.000001000.00000 75 D29 -0.03078 0.03078 0.000001000.00000 76 D30 0.00777 -0.00777 0.000001000.00000 77 D31 -0.02654 0.02654 0.000001000.00000 78 D32 0.03158 -0.03158 0.000001000.00000 79 D33 0.04460 -0.04460 0.000001000.00000 80 D34 0.05955 -0.05955 0.000001000.00000 81 D35 0.02732 -0.02732 0.000001000.00000 82 D36 0.04035 -0.04035 0.000001000.00000 83 D37 0.05529 -0.05529 0.000001000.00000 84 D38 -0.03338 0.03338 0.000001000.00000 85 D39 -0.00863 0.00863 0.000001000.00000 86 D40 0.01455 -0.01455 0.000001000.00000 87 D41 -0.06687 0.06687 0.000001000.00000 88 D42 -0.04212 0.04212 0.000001000.00000 89 D43 -0.01894 0.01894 0.000001000.00000 RFO step: Lambda0=1.237074608D-01 Lambda=-2.03833897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.06451830 RMS(Int)= 0.00198861 Iteration 2 RMS(Cart)= 0.00209537 RMS(Int)= 0.00049882 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00049882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00507 0.00000 -0.00068 -0.00068 2.02769 R2 2.02678 0.00396 0.00000 -0.00039 -0.00039 2.02639 R3 2.91764 -0.00424 0.00000 -0.00489 -0.00487 2.91278 R4 3.68670 -0.08113 0.00000 0.19828 0.19807 3.88478 R5 2.02731 0.00411 0.00000 -0.00065 -0.00065 2.02665 R6 2.02717 0.00475 0.00000 -0.00006 -0.00006 2.02711 R7 3.65632 -0.08059 0.00000 0.18899 0.18921 3.84553 R8 2.02424 0.00359 0.00000 0.00116 0.00116 2.02540 R9 2.58732 -0.05634 0.00000 0.00626 0.00624 2.59356 R10 2.71221 0.03531 0.00000 -0.02546 -0.02492 2.68729 R11 2.02535 0.00394 0.00000 0.00063 0.00063 2.02598 R12 2.73960 0.02599 0.00000 -0.04558 -0.04614 2.69346 R13 2.02816 0.00602 0.00000 0.00021 0.00021 2.02836 R14 2.02962 0.00638 0.00000 -0.00057 -0.00057 2.02905 R15 2.02840 0.00567 0.00000 -0.00024 -0.00024 2.02816 R16 2.02837 0.00615 0.00000 0.00015 0.00015 2.02852 A1 1.91419 0.00076 0.00000 0.00282 0.00284 1.91703 A2 1.85063 0.00609 0.00000 0.00005 0.00010 1.85073 A3 1.88562 -0.00735 0.00000 -0.02789 -0.02836 1.85726 A4 1.97357 0.00276 0.00000 0.00936 0.00946 1.98303 A5 1.84439 -0.00434 0.00000 0.02512 0.02625 1.87064 A6 1.99383 0.00157 0.00000 -0.01142 -0.01283 1.98100 A7 1.94538 0.00258 0.00000 0.03020 0.03120 1.97657 A8 1.87616 0.00275 0.00000 -0.02196 -0.02237 1.85379 A9 1.96456 0.00831 0.00000 -0.00323 -0.00409 1.96047 A10 1.91674 0.00204 0.00000 0.00144 0.00149 1.91823 A11 1.91287 -0.00797 0.00000 -0.02046 -0.02084 1.89203 A12 1.84480 -0.00805 0.00000 0.01317 0.01401 1.85881 A13 2.04184 0.00020 0.00000 -0.02059 -0.02083 2.02100 A14 2.04503 0.00119 0.00000 -0.01980 -0.02001 2.02501 A15 2.19387 -0.00141 0.00000 0.04050 0.04093 2.23480 A16 2.03135 0.00220 0.00000 -0.01144 -0.01121 2.02014 A17 2.22613 -0.00576 0.00000 0.01588 0.01499 2.24112 A18 2.02116 0.00347 0.00000 -0.00187 -0.00160 2.01956 A19 1.95646 -0.00510 0.00000 -0.01486 -0.01550 1.94096 A20 1.91623 -0.00548 0.00000 0.00157 0.00174 1.91796 A21 1.84559 -0.00654 0.00000 -0.00195 -0.00210 1.84348 A22 1.88749 0.00873 0.00000 -0.02051 -0.02116 1.86633 A23 1.94152 0.00823 0.00000 0.03507 0.03599 1.97751 A24 1.91651 -0.00030 0.00000 0.00145 0.00152 1.91802 A25 1.90189 0.00198 0.00000 0.01725 0.01608 1.91796 A26 1.88309 -0.00721 0.00000 -0.03032 -0.03022 1.85287 A27 1.91757 -0.00854 0.00000 0.01097 0.01131 1.92888 A28 1.98894 0.00491 0.00000 -0.00731 -0.00713 1.98181 A29 1.85762 0.00684 0.00000 0.00664 0.00687 1.86449 A30 1.91437 0.00165 0.00000 0.00436 0.00431 1.91867 D1 1.97434 0.00733 0.00000 0.13571 0.13567 2.11001 D2 -0.12694 0.00152 0.00000 0.13001 0.12996 0.00302 D3 -2.15132 0.00502 0.00000 0.12931 0.12882 -2.02250 D4 -0.12378 0.00077 0.00000 0.12677 0.12652 0.00275 D5 -2.22506 -0.00504 0.00000 0.12108 0.12082 -2.10424 D6 2.03375 -0.00154 0.00000 0.12037 0.11968 2.15343 D7 -2.23431 0.00323 0.00000 0.09461 0.09379 -2.14052 D8 1.94760 -0.00258 0.00000 0.08892 0.08809 2.03569 D9 -0.07678 0.00091 0.00000 0.08822 0.08695 0.01016 D10 2.64703 0.00536 0.00000 -0.12444 -0.12487 2.52216 D11 0.47920 0.00268 0.00000 -0.10698 -0.10688 0.37232 D12 -1.60718 0.00992 0.00000 -0.10043 -0.10042 -1.70760 D13 -1.58832 0.00046 0.00000 -0.12184 -0.12238 -1.71070 D14 2.52704 -0.00222 0.00000 -0.10437 -0.10439 2.42265 D15 0.44065 0.00502 0.00000 -0.09782 -0.09793 0.34273 D16 0.59241 0.00178 0.00000 -0.09865 -0.09908 0.49333 D17 -1.57542 -0.00091 0.00000 -0.08118 -0.08109 -1.65651 D18 2.62138 0.00634 0.00000 -0.07463 -0.07463 2.54676 D19 -0.49047 -0.00133 0.00000 -0.02189 -0.02309 -0.51356 D20 -2.58870 -0.00529 0.00000 0.01262 0.01206 -2.57663 D21 1.62801 0.00156 0.00000 0.01119 0.01056 1.63857 D22 1.68501 0.00202 0.00000 -0.00032 -0.00119 1.68383 D23 -0.41321 -0.00194 0.00000 0.03418 0.03396 -0.37925 D24 -2.47969 0.00491 0.00000 0.03276 0.03246 -2.44723 D25 -2.53358 -0.00412 0.00000 -0.00176 -0.00248 -2.53606 D26 1.65138 -0.00808 0.00000 0.03274 0.03267 1.68405 D27 -0.41510 -0.00123 0.00000 0.03132 0.03117 -0.38393 D28 0.02047 -0.00093 0.00000 -0.00979 -0.00981 0.01066 D29 3.05481 -0.00167 0.00000 0.02014 0.01979 3.07459 D30 -3.04349 -0.00062 0.00000 -0.01040 -0.00991 -3.05340 D31 -0.00916 -0.00137 0.00000 0.01953 0.01969 0.01054 D32 -2.43554 -0.00149 0.00000 -0.02522 -0.02550 -2.46105 D33 -0.32068 -0.00566 0.00000 -0.04639 -0.04640 -0.36707 D34 1.78528 0.00464 0.00000 -0.03642 -0.03652 1.74875 D35 0.62829 -0.00183 0.00000 -0.02463 -0.02543 0.60286 D36 2.74316 -0.00601 0.00000 -0.04581 -0.04633 2.69683 D37 -1.43408 0.00430 0.00000 -0.03583 -0.03645 -1.47053 D38 -0.63045 0.00114 0.00000 0.03008 0.03078 -0.59967 D39 1.47351 -0.00342 0.00000 -0.00112 -0.00105 1.47245 D40 -2.69744 0.00641 0.00000 0.00450 0.00473 -2.69271 D41 2.40442 0.00033 0.00000 0.05935 0.05986 2.46428 D42 -1.77481 -0.00422 0.00000 0.02814 0.02803 -1.74678 D43 0.33743 0.00560 0.00000 0.03377 0.03382 0.37125 Item Value Threshold Converged? Maximum Force 0.081129 0.000450 NO RMS Force 0.014987 0.000300 NO Maximum Displacement 0.220285 0.001800 NO RMS Displacement 0.064247 0.001200 NO Predicted change in Energy= 3.743775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307961 0.824724 1.857481 2 1 0 2.997165 0.022720 2.039504 3 1 0 2.701661 1.739920 2.254068 4 6 0 0.975126 0.395336 2.501701 5 1 0 0.629970 1.076649 3.254595 6 1 0 1.149317 -0.570312 2.935135 7 6 0 -0.312900 1.008825 0.007360 8 1 0 -1.197878 1.453238 -0.402586 9 6 0 0.872021 1.402545 -0.562357 10 1 0 0.792175 2.122414 -1.352809 11 6 0 -0.505453 0.153245 1.126798 12 1 0 -1.452327 0.413648 1.560075 13 1 0 -0.495018 -0.889555 0.871171 14 6 0 2.198667 1.044726 -0.183523 15 1 0 2.527700 0.113004 -0.602465 16 1 0 2.840638 1.840253 -0.511088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073007 0.000000 3 H 1.072318 1.755601 0.000000 4 C 1.541376 2.107394 2.202306 0.000000 5 H 2.197964 2.861962 2.394346 1.072459 0.000000 6 H 2.109483 2.137378 2.865449 1.072699 1.756205 7 C 3.213371 4.007311 3.830115 2.873521 3.382033 8 H 4.218274 5.060491 4.727198 3.778358 4.105828 9 C 2.872528 3.631781 3.375448 3.227004 3.838479 10 H 3.779890 4.558342 4.099024 4.227709 4.727379 11 C 2.983300 3.621933 3.751514 2.034965 2.582515 12 H 3.794364 4.492288 4.415455 2.603752 2.765308 13 H 3.430488 3.793757 4.364092 2.543796 3.288201 14 C 2.055734 2.573702 2.584211 3.021455 3.779218 15 H 2.570246 2.684874 3.291944 3.482248 4.405327 16 H 2.631570 3.135832 2.770463 3.826854 4.432890 6 7 8 9 10 6 H 0.000000 7 C 3.633679 0.000000 8 H 4.554608 1.071794 0.000000 9 C 4.025109 1.372455 2.076675 0.000000 10 H 5.075902 2.076374 2.304567 1.072101 0.000000 11 C 2.555754 1.422053 2.123311 2.512256 3.421975 12 H 3.102824 2.015801 2.235516 3.299277 4.054943 13 H 2.658138 2.093606 2.757743 3.029443 3.959155 14 C 3.665448 2.519066 3.428029 1.425320 2.122937 15 H 3.857651 3.040295 3.964355 2.098999 2.759129 16 H 4.532972 3.302251 4.058468 2.017341 2.232557 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 1.073725 1.757659 0.000000 14 C 3.134317 4.094893 3.479908 0.000000 15 H 3.491703 4.539558 3.509068 1.073257 0.000000 16 H 4.089619 4.975385 4.526487 1.073447 1.757745 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 1.468040 -0.844466 -0.129760 2 1 0 2.094329 -1.173829 0.676854 3 1 0 1.788142 -1.297597 -1.047405 4 6 0 1.556920 0.694329 -0.136955 5 1 0 1.924687 1.092806 -1.062229 6 1 0 2.219245 0.959856 0.663985 7 6 0 -1.315798 0.760361 -0.152898 8 1 0 -2.149165 1.277368 -0.585270 9 6 0 -1.394741 -0.609809 -0.158670 10 1 0 -2.277650 -1.023535 -0.604432 11 6 0 -0.231104 1.573893 0.275869 12 1 0 -0.310719 2.504890 -0.252349 13 1 0 -0.227430 1.753558 1.334449 14 6 0 -0.418683 -1.554804 0.272411 15 1 0 -0.446254 -1.748674 1.327653 16 1 0 -0.602988 -2.461868 -0.271239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1634679 3.6334480 2.1082011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9308982683 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= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002193 0.005543 -0.007555 Ang= 1.10 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=4723609. 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) = -231.590988962 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0040 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 -0.020653271 -0.003348379 -0.060619654 2 1 0.010420947 0.000231873 -0.011161640 3 1 -0.001240127 0.007723753 -0.006577492 4 6 -0.029969965 -0.004882610 -0.060242643 5 1 -0.008837022 0.005440733 -0.003761612 6 1 -0.012798358 -0.007450902 0.000176297 7 6 0.060651792 0.041105415 -0.052415461 8 1 -0.002882624 0.002983978 -0.001145668 9 6 -0.084726447 -0.008220017 0.017100225 10 1 -0.001221647 0.003071818 -0.002660391 11 6 0.042649162 -0.004941579 0.066796383 12 1 -0.001290637 -0.006194358 0.016328028 13 1 0.007473416 -0.007307113 0.006697724 14 6 0.022515141 -0.008948286 0.073973967 15 1 0.004320741 -0.008692946 0.008249086 16 1 0.015588901 -0.000571378 0.009262852 ------------------------------------------------------------------- Cartesian Forces: Max 0.084726447 RMS 0.028265784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083515170 RMS 0.015993069 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00311 0.01280 0.01388 0.01740 0.01918 Eigenvalues --- 0.02861 0.03448 0.03971 0.04755 0.04896 Eigenvalues --- 0.05247 0.05882 0.05970 0.07594 0.08063 Eigenvalues --- 0.08429 0.08610 0.08759 0.09103 0.09887 Eigenvalues --- 0.11406 0.12261 0.12825 0.15957 0.15973 Eigenvalues --- 0.20904 0.21265 0.21453 0.27772 0.32473 Eigenvalues --- 0.36152 0.37200 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.463531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D23 D27 D24 D7 1 0.25187 0.25084 0.24851 0.24748 -0.24052 D1 D25 D22 D20 D21 1 -0.23169 0.23145 0.23042 0.22122 0.21787 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01261 -0.01261 -0.13810 0.08610 2 R2 0.00972 -0.00972 -0.00071 0.01280 3 R3 -0.00356 0.00356 -0.00028 0.01388 4 R4 -0.65044 0.65044 -0.00084 0.01740 5 R5 0.01031 -0.01031 -0.00096 0.01918 6 R6 0.01132 -0.01132 0.00304 0.02861 7 R7 -0.64700 0.64700 0.00566 0.03448 8 R8 0.00753 -0.00753 0.00431 0.03971 9 R9 -0.11415 0.11415 0.00224 0.04755 10 R10 0.10020 -0.10020 0.00038 0.04896 11 R11 0.00881 -0.00881 -0.00119 0.05247 12 R12 0.11746 -0.11746 0.00165 0.05882 13 R13 0.01411 -0.01411 0.00047 0.05970 14 R14 0.01562 -0.01562 0.00243 0.07594 15 R15 0.01366 -0.01366 0.00121 0.08063 16 R16 0.01446 -0.01446 -0.00048 0.08429 17 A1 0.00437 -0.00437 0.00277 0.00311 18 A2 0.03890 -0.03890 -0.00208 0.08759 19 A3 -0.04404 0.04404 -0.00163 0.09103 20 A4 0.01723 -0.01723 0.00160 0.09887 21 A5 -0.06362 0.06362 0.00161 0.11406 22 A6 0.04428 -0.04428 -0.00074 0.12261 23 A7 -0.00093 0.00093 -0.00007 0.12825 24 A8 0.05003 -0.05003 -0.00046 0.15957 25 A9 0.05126 -0.05126 -0.00101 0.15973 26 A10 0.00696 -0.00696 0.00227 0.20904 27 A11 -0.04067 0.04067 0.00004 0.21265 28 A12 -0.06965 0.06965 -0.00129 0.21453 29 A13 0.02505 -0.02505 -0.00450 0.27772 30 A14 0.02665 -0.02665 0.01114 0.32473 31 A15 -0.05385 0.05385 0.01413 0.36152 32 A16 0.02106 -0.02106 0.00397 0.37200 33 A17 -0.03569 0.03569 -0.00009 0.37229 34 A18 0.01237 -0.01237 0.00000 0.37230 35 A19 0.00220 -0.00220 0.00000 0.37230 36 A20 -0.05177 0.05177 0.00000 0.37230 37 A21 -0.05167 0.05167 0.00000 0.37230 38 A22 0.06904 -0.06904 0.00000 0.37230 39 A23 0.02976 -0.02976 0.00000 0.37230 40 A24 -0.00211 0.00211 0.00000 0.37230 41 A25 -0.00620 0.00620 0.00029 0.37231 42 A26 -0.03310 0.03310 -0.02134 0.46353 43 A27 -0.07081 0.07081 0.000001000.00000 44 A28 0.04530 -0.04530 0.000001000.00000 45 A29 0.06143 -0.06143 0.000001000.00000 46 A30 -0.00141 0.00141 0.000001000.00000 47 D1 0.02554 -0.02554 0.000001000.00000 48 D2 -0.01617 0.01617 0.000001000.00000 49 D3 0.01065 -0.01065 0.000001000.00000 50 D4 -0.01657 0.01657 0.000001000.00000 51 D5 -0.05829 0.05829 0.000001000.00000 52 D6 -0.03146 0.03146 0.000001000.00000 53 D7 0.02027 -0.02027 0.000001000.00000 54 D8 -0.02145 0.02145 0.000001000.00000 55 D9 0.00538 -0.00538 0.000001000.00000 56 D10 0.05275 -0.05275 0.000001000.00000 57 D11 0.02201 -0.02201 0.000001000.00000 58 D12 0.08152 -0.08152 0.000001000.00000 59 D13 0.00436 -0.00436 0.000001000.00000 60 D14 -0.02638 0.02638 0.000001000.00000 61 D15 0.03314 -0.03314 0.000001000.00000 62 D16 0.00908 -0.00908 0.000001000.00000 63 D17 -0.02166 0.02166 0.000001000.00000 64 D18 0.03785 -0.03785 0.000001000.00000 65 D19 -0.01844 0.01844 0.000001000.00000 66 D20 -0.07245 0.07245 0.000001000.00000 67 D21 -0.01421 0.01421 0.000001000.00000 68 D22 -0.01377 0.01377 0.000001000.00000 69 D23 -0.06778 0.06778 0.000001000.00000 70 D24 -0.00954 0.00954 0.000001000.00000 71 D25 -0.06392 0.06392 0.000001000.00000 72 D26 -0.11793 0.11793 0.000001000.00000 73 D27 -0.05969 0.05969 0.000001000.00000 74 D28 0.01798 -0.01798 0.000001000.00000 75 D29 -0.01823 0.01823 0.000001000.00000 76 D30 0.05156 -0.05156 0.000001000.00000 77 D31 0.01535 -0.01535 0.000001000.00000 78 D32 0.00431 -0.00431 0.000001000.00000 79 D33 -0.01439 0.01439 0.000001000.00000 80 D34 0.04885 -0.04885 0.000001000.00000 81 D35 -0.02941 0.02941 0.000001000.00000 82 D36 -0.04811 0.04811 0.000001000.00000 83 D37 0.01514 -0.01514 0.000001000.00000 84 D38 0.01226 -0.01226 0.000001000.00000 85 D39 -0.00460 0.00460 0.000001000.00000 86 D40 0.06438 -0.06438 0.000001000.00000 87 D41 -0.02362 0.02362 0.000001000.00000 88 D42 -0.04047 0.04047 0.000001000.00000 89 D43 0.02851 -0.02851 0.000001000.00000 RFO step: Lambda0=1.877101367D-01 Lambda=-4.98767171D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.04934117 RMS(Int)= 0.00061220 Iteration 2 RMS(Cart)= 0.00081862 RMS(Int)= 0.00014963 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02769 0.00463 0.00000 -0.00306 -0.00306 2.02463 R2 2.02639 0.00370 0.00000 -0.00232 -0.00232 2.02407 R3 2.91278 -0.00789 0.00000 -0.00112 -0.00094 2.91184 R4 3.88478 -0.08352 0.00000 0.20262 0.20268 4.08746 R5 2.02665 0.00366 0.00000 -0.00253 -0.00253 2.02412 R6 2.02711 0.00470 0.00000 -0.00260 -0.00260 2.02451 R7 3.84553 -0.08301 0.00000 0.20303 0.20309 4.04862 R8 2.02540 0.00406 0.00000 -0.00149 -0.00149 2.02391 R9 2.59356 -0.05641 0.00000 0.02606 0.02589 2.61945 R10 2.68729 0.04211 0.00000 -0.02251 -0.02272 2.66457 R11 2.02598 0.00412 0.00000 -0.00191 -0.00191 2.02407 R12 2.69346 0.03947 0.00000 -0.02986 -0.02987 2.66360 R13 2.02836 0.00623 0.00000 -0.00315 -0.00315 2.02522 R14 2.02905 0.00557 0.00000 -0.00383 -0.00383 2.02521 R15 2.02816 0.00565 0.00000 -0.00314 -0.00314 2.02502 R16 2.02852 0.00607 0.00000 -0.00331 -0.00331 2.02521 A1 1.91703 0.00179 0.00000 0.00062 0.00049 1.91752 A2 1.85073 0.00582 0.00000 -0.01545 -0.01572 1.83501 A3 1.85726 -0.00918 0.00000 0.00414 0.00399 1.86125 A4 1.98303 0.00279 0.00000 -0.00193 -0.00181 1.98122 A5 1.87064 -0.00688 0.00000 0.02594 0.02565 1.89630 A6 1.98100 0.00503 0.00000 -0.01345 -0.01318 1.96782 A7 1.97657 0.00210 0.00000 0.00563 0.00552 1.98209 A8 1.85379 0.00465 0.00000 -0.02122 -0.02112 1.83267 A9 1.96047 0.00855 0.00000 -0.01374 -0.01339 1.94708 A10 1.91823 0.00254 0.00000 -0.00013 -0.00027 1.91796 A11 1.89203 -0.00814 0.00000 0.00916 0.00916 1.90119 A12 1.85881 -0.01020 0.00000 0.02097 0.02052 1.87933 A13 2.02100 0.00119 0.00000 -0.00978 -0.00965 2.01136 A14 2.02501 0.00259 0.00000 -0.00945 -0.00931 2.01570 A15 2.23480 -0.00390 0.00000 0.02026 0.01987 2.25467 A16 2.02014 0.00139 0.00000 -0.00714 -0.00716 2.01299 A17 2.24112 -0.00484 0.00000 0.01102 0.01081 2.25193 A18 2.01956 0.00332 0.00000 -0.00244 -0.00244 2.01711 A19 1.94096 -0.00388 0.00000 -0.00224 -0.00232 1.93864 A20 1.91796 -0.00738 0.00000 0.01340 0.01331 1.93128 A21 1.84348 -0.00771 0.00000 0.01563 0.01556 1.85905 A22 1.86633 0.00961 0.00000 -0.02648 -0.02639 1.83994 A23 1.97751 0.00822 0.00000 -0.00143 -0.00150 1.97601 A24 1.91802 0.00046 0.00000 0.00248 0.00218 1.92020 A25 1.91796 -0.00102 0.00000 0.00152 0.00143 1.91940 A26 1.85287 -0.00849 0.00000 0.00442 0.00430 1.85717 A27 1.92888 -0.00871 0.00000 0.02436 0.02446 1.95334 A28 1.98181 0.00753 0.00000 -0.01502 -0.01488 1.96693 A29 1.86449 0.00877 0.00000 -0.01633 -0.01652 1.84797 A30 1.91867 0.00133 0.00000 0.00266 0.00231 1.92099 D1 2.11001 0.00789 0.00000 -0.01039 -0.01045 2.09956 D2 0.00302 0.00036 0.00000 0.00071 0.00076 0.00378 D3 -2.02250 0.00534 0.00000 -0.00456 -0.00450 -2.02700 D4 0.00275 0.00004 0.00000 0.00049 0.00052 0.00327 D5 -2.10424 -0.00749 0.00000 0.01158 0.01173 -2.09251 D6 2.15343 -0.00251 0.00000 0.00631 0.00647 2.15990 D7 -2.14052 0.00309 0.00000 -0.02229 -0.02213 -2.16264 D8 2.03569 -0.00444 0.00000 -0.01120 -0.01092 2.02476 D9 0.01016 0.00054 0.00000 -0.01647 -0.01618 -0.00602 D10 2.52216 0.00570 0.00000 -0.01795 -0.01782 2.50434 D11 0.37232 0.00244 0.00000 -0.00336 -0.00329 0.36903 D12 -1.70760 0.01057 0.00000 -0.02233 -0.02238 -1.72998 D13 -1.71070 -0.00022 0.00000 -0.00236 -0.00215 -1.71285 D14 2.42265 -0.00348 0.00000 0.01222 0.01238 2.43503 D15 0.34273 0.00465 0.00000 -0.00675 -0.00670 0.33602 D16 0.49333 0.00167 0.00000 0.00556 0.00579 0.49912 D17 -1.65651 -0.00160 0.00000 0.02015 0.02033 -1.63618 D18 2.54676 0.00654 0.00000 0.00118 0.00124 2.54799 D19 -0.51356 -0.00151 0.00000 0.02106 0.02107 -0.49249 D20 -2.57663 -0.00633 0.00000 0.04674 0.04679 -2.52985 D21 1.63857 0.00126 0.00000 0.02811 0.02801 1.66659 D22 1.68383 0.00117 0.00000 0.02545 0.02549 1.70932 D23 -0.37925 -0.00365 0.00000 0.05113 0.05121 -0.32804 D24 -2.44723 0.00395 0.00000 0.03251 0.03244 -2.41479 D25 -2.53606 -0.00550 0.00000 0.04127 0.04143 -2.49463 D26 1.68405 -0.01032 0.00000 0.06695 0.06715 1.75120 D27 -0.38393 -0.00273 0.00000 0.04832 0.04838 -0.33555 D28 0.01066 -0.00043 0.00000 -0.01920 -0.01913 -0.00847 D29 3.07459 -0.00234 0.00000 0.00420 0.00414 3.07873 D30 -3.05340 0.00131 0.00000 -0.03554 -0.03544 -3.08884 D31 0.01054 -0.00060 0.00000 -0.01215 -0.01217 -0.00163 D32 -2.46105 -0.00071 0.00000 -0.01008 -0.01016 -2.47121 D33 -0.36707 -0.00592 0.00000 -0.01157 -0.01155 -0.37862 D34 1.74875 0.00634 0.00000 -0.02758 -0.02750 1.72126 D35 0.60286 -0.00250 0.00000 0.00629 0.00617 0.60903 D36 2.69683 -0.00772 0.00000 0.00480 0.00478 2.70161 D37 -1.47053 0.00454 0.00000 -0.01121 -0.01117 -1.48169 D38 -0.59967 0.00221 0.00000 0.00099 0.00110 -0.59857 D39 1.47245 -0.00438 0.00000 -0.00213 -0.00209 1.47037 D40 -2.69271 0.00804 0.00000 -0.01945 -0.01922 -2.71192 D41 2.46428 0.00023 0.00000 0.02420 0.02425 2.48853 D42 -1.74678 -0.00636 0.00000 0.02108 0.02105 -1.72572 D43 0.37125 0.00606 0.00000 0.00377 0.00393 0.37518 Item Value Threshold Converged? Maximum Force 0.083515 0.000450 NO RMS Force 0.015993 0.000300 NO Maximum Displacement 0.155463 0.001800 NO RMS Displacement 0.049883 0.001200 NO Predicted change in Energy= 4.609497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335096 0.832022 1.921983 2 1 0 3.017027 0.025360 2.101263 3 1 0 2.726845 1.738707 2.336335 4 6 0 1.006973 0.386329 2.563661 5 1 0 0.659626 1.046957 3.331917 6 1 0 1.210006 -0.580325 2.978497 7 6 0 -0.320883 1.004723 -0.006413 8 1 0 -1.200824 1.449016 -0.425174 9 6 0 0.874356 1.400495 -0.586234 10 1 0 0.783242 2.099466 -1.392691 11 6 0 -0.537039 0.153531 1.096736 12 1 0 -1.487191 0.443678 1.498684 13 1 0 -0.552133 -0.884967 0.832483 14 6 0 2.192748 1.057366 -0.224522 15 1 0 2.508469 0.125160 -0.648346 16 1 0 2.812506 1.853862 -0.585119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071389 0.000000 3 H 1.071090 1.753574 0.000000 4 C 1.540877 2.093902 2.199674 0.000000 5 H 2.200297 2.848773 2.396476 1.071119 0.000000 6 H 2.092074 2.098027 2.844483 1.071322 1.753816 7 C 3.286755 4.067321 3.913547 2.958191 3.479602 8 H 4.288654 5.118588 4.810035 3.864817 4.211729 9 C 2.957714 3.701983 3.476710 3.311791 3.939924 10 H 3.873207 4.636748 4.220590 4.317131 4.842002 11 C 3.064398 3.695522 3.834361 2.142437 2.688169 12 H 3.865213 4.563559 4.487412 2.712623 2.886783 13 H 3.531452 3.895819 4.460598 2.654050 3.383469 14 C 2.162990 2.674649 2.703234 3.103276 3.872832 15 H 2.671386 2.798025 3.399933 3.555234 4.484465 16 H 2.749116 3.256055 2.924977 3.915152 4.541933 6 7 8 9 10 6 H 0.000000 7 C 3.710213 0.000000 8 H 4.638459 1.071005 0.000000 9 C 4.091896 1.386155 2.081985 0.000000 10 H 5.144968 2.083105 2.301237 1.071091 0.000000 11 C 2.670530 1.410031 2.105969 2.525736 3.424479 12 H 3.242422 1.985035 2.189507 3.292307 4.031942 13 H 2.793441 2.080421 2.729465 3.044827 3.954930 14 C 3.729228 2.523626 3.421985 1.409515 2.106490 15 H 3.916338 3.031657 3.944775 2.073804 2.725498 16 H 4.603545 3.297585 4.036867 1.990469 2.197818 11 12 13 14 15 11 C 0.000000 12 H 1.071699 0.000000 13 H 1.071697 1.755977 0.000000 14 C 3.164550 4.109502 3.524811 0.000000 15 H 3.510161 4.547141 3.546900 1.071593 0.000000 16 H 4.115727 4.981792 4.564162 1.071697 1.756372 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 1.538551 -0.838301 -0.130182 2 1 0 2.151846 -1.155849 0.688907 3 1 0 1.888927 -1.281177 -1.040309 4 6 0 1.622585 0.700266 -0.122972 5 1 0 2.016522 1.111877 -1.029992 6 1 0 2.269713 0.938850 0.696805 7 6 0 -1.334779 0.757198 -0.163614 8 1 0 -2.170943 1.261161 -0.603959 9 6 0 -1.411396 -0.626837 -0.164399 10 1 0 -2.301238 -1.036376 -0.597636 11 6 0 -0.285118 1.591064 0.273498 12 1 0 -0.397964 2.503586 -0.277054 13 1 0 -0.314994 1.791417 1.325876 14 6 0 -0.457461 -1.568789 0.270881 15 1 0 -0.507088 -1.750278 1.325827 16 1 0 -0.669076 -2.470814 -0.267732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1159794 3.4219037 2.0233353 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 219.3043592544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000576 0.005402 -0.002755 Ang= 0.70 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=4723463. 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) = -231.547829400 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0040 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 -0.027950364 -0.006581281 -0.051565675 2 1 0.012303337 -0.000218769 -0.014518959 3 1 -0.000999707 0.010085668 -0.009808120 4 6 -0.018884219 -0.001870264 -0.060610881 5 1 -0.011306294 0.006732572 -0.004870860 6 1 -0.016769984 -0.010226011 -0.001166251 7 6 0.071780481 0.045165741 -0.062029969 8 1 -0.003077111 0.004944461 -0.001140407 9 6 -0.101450392 -0.011808315 0.021425045 10 1 -0.001972599 0.005961054 -0.001362663 11 6 0.035392012 -0.005164623 0.065789941 12 1 -0.002666809 -0.007972423 0.020520446 13 1 0.010587946 -0.009512422 0.009757656 14 6 0.028158176 -0.008447309 0.066733748 15 1 0.007343896 -0.011035090 0.012193455 16 1 0.019511631 -0.000052988 0.010653493 ------------------------------------------------------------------- Cartesian Forces: Max 0.101450392 RMS 0.030001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082997328 RMS 0.017338733 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00351 0.00679 0.01381 0.01578 0.01761 Eigenvalues --- 0.02451 0.03057 0.03903 0.04703 0.04912 Eigenvalues --- 0.04953 0.05293 0.05808 0.05892 0.07420 Eigenvalues --- 0.07900 0.08373 0.08744 0.09136 0.09791 Eigenvalues --- 0.11386 0.12205 0.12824 0.15973 0.15977 Eigenvalues --- 0.20917 0.21255 0.21289 0.27733 0.32265 Eigenvalues --- 0.35899 0.37163 0.37229 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.457461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D24 D27 D23 1 0.42627 0.42524 0.26730 0.24899 0.22613 D21 D22 D26 D25 D20 1 0.22581 0.21228 0.20782 0.19396 0.18463 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01854 -0.01854 -0.12279 0.04912 2 R2 0.01454 -0.01454 0.00055 0.00679 3 R3 -0.02013 0.02013 0.00009 0.01381 4 R4 -0.50832 0.50832 -0.01106 0.01578 5 R5 0.01493 -0.01493 -0.00335 0.01761 6 R6 0.01764 -0.01764 0.00089 0.02451 7 R7 -0.50388 0.50388 0.00028 0.03057 8 R8 0.01342 -0.01342 -0.00013 0.03903 9 R9 -0.17225 0.17225 0.00140 0.04703 10 R10 0.13788 -0.13788 -0.03203 -0.00351 11 R11 0.01455 -0.01455 0.00143 0.04953 12 R12 0.13183 -0.13183 0.00727 0.05293 13 R13 0.02267 -0.02267 -0.00030 0.05808 14 R14 0.02265 -0.02265 -0.00008 0.05892 15 R15 0.02126 -0.02126 0.00710 0.07420 16 R16 0.02265 -0.02265 0.01458 0.07900 17 A1 0.01926 -0.01926 0.00624 0.08373 18 A2 0.00997 -0.00997 -0.01460 0.08744 19 A3 -0.11934 0.11934 -0.00342 0.09136 20 A4 0.04977 -0.04977 -0.00429 0.09791 21 A5 -0.00699 0.00699 -0.00014 0.11386 22 A6 0.03654 -0.03654 -0.00201 0.12205 23 A7 0.05542 -0.05542 -0.00030 0.12824 24 A8 -0.00545 0.00545 -0.00228 0.15973 25 A9 0.05808 -0.05808 0.00069 0.15977 26 A10 0.02220 -0.02220 0.00089 0.20917 27 A11 -0.06923 0.06923 0.00390 0.21255 28 A12 -0.06438 0.06438 0.00238 0.21289 29 A13 -0.00337 0.00337 -0.00865 0.27733 30 A14 0.00421 -0.00421 0.01805 0.32265 31 A15 -0.00112 0.00112 0.01639 0.35899 32 A16 0.00762 -0.00762 0.00294 0.37163 33 A17 -0.01947 0.01947 -0.00035 0.37229 34 A18 0.01360 -0.01360 0.00009 0.37229 35 A19 -0.01414 0.01414 0.00000 0.37230 36 A20 -0.06230 0.06230 0.00000 0.37230 37 A21 -0.05905 0.05905 0.00000 0.37230 38 A22 0.01802 -0.01802 0.00000 0.37230 39 A23 0.10248 -0.10248 0.00000 0.37230 40 A24 0.01361 -0.01361 0.00000 0.37230 41 A25 -0.00371 0.00371 -0.00040 0.37230 42 A26 -0.08346 0.08346 -0.02114 0.45746 43 A27 -0.04536 0.04536 0.000001000.00000 44 A28 0.03970 -0.03970 0.000001000.00000 45 A29 0.07414 -0.07414 0.000001000.00000 46 A30 0.01894 -0.01894 0.000001000.00000 47 D1 0.07414 -0.07414 0.000001000.00000 48 D2 0.01931 -0.01931 0.000001000.00000 49 D3 0.06990 -0.06990 0.000001000.00000 50 D4 0.01578 -0.01578 0.000001000.00000 51 D5 -0.03904 0.03904 0.000001000.00000 52 D6 0.01154 -0.01154 0.000001000.00000 53 D7 -0.04419 0.04419 0.000001000.00000 54 D8 -0.09902 0.09902 0.000001000.00000 55 D9 -0.04843 0.04843 0.000001000.00000 56 D10 -0.03777 0.03777 0.000001000.00000 57 D11 -0.03225 0.03225 0.000001000.00000 58 D12 0.02394 -0.02394 0.000001000.00000 59 D13 -0.08379 0.08379 0.000001000.00000 60 D14 -0.07827 0.07827 0.000001000.00000 61 D15 -0.02208 0.02208 0.000001000.00000 62 D16 0.00279 -0.00279 0.000001000.00000 63 D17 0.00831 -0.00831 0.000001000.00000 64 D18 0.06449 -0.06449 0.000001000.00000 65 D19 0.08238 -0.08238 0.000001000.00000 66 D20 0.10753 -0.10753 0.000001000.00000 67 D21 0.16122 -0.16122 0.000001000.00000 68 D22 0.14410 -0.14410 0.000001000.00000 69 D23 0.16925 -0.16925 0.000001000.00000 70 D24 0.22294 -0.22294 0.000001000.00000 71 D25 0.09542 -0.09542 0.000001000.00000 72 D26 0.12057 -0.12057 0.000001000.00000 73 D27 0.17426 -0.17426 0.000001000.00000 74 D28 -0.06172 0.06172 0.000001000.00000 75 D29 -0.01981 0.01981 0.000001000.00000 76 D30 -0.05596 0.05596 0.000001000.00000 77 D31 -0.01404 0.01404 0.000001000.00000 78 D32 -0.06977 0.06977 0.000001000.00000 79 D33 -0.14129 0.14129 0.000001000.00000 80 D34 -0.05426 0.05426 0.000001000.00000 81 D35 -0.07577 0.07577 0.000001000.00000 82 D36 -0.14729 0.14729 0.000001000.00000 83 D37 -0.06026 0.06026 0.000001000.00000 84 D38 0.06421 -0.06421 0.000001000.00000 85 D39 -0.01793 0.01793 0.000001000.00000 86 D40 0.07644 -0.07644 0.000001000.00000 87 D41 0.10605 -0.10605 0.000001000.00000 88 D42 0.02391 -0.02391 0.000001000.00000 89 D43 0.11828 -0.11828 0.000001000.00000 RFO step: Lambda0=1.497854671D-01 Lambda=-3.91736450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.07889635 RMS(Int)= 0.00358830 Iteration 2 RMS(Cart)= 0.00366695 RMS(Int)= 0.00077638 Iteration 3 RMS(Cart)= 0.00001150 RMS(Int)= 0.00077628 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02463 0.00557 0.00000 -0.00829 -0.00829 2.01634 R2 2.02407 0.00438 0.00000 -0.00646 -0.00646 2.01761 R3 2.91184 -0.01193 0.00000 0.01694 0.01736 2.92919 R4 4.08746 -0.08300 0.00000 0.13428 0.13470 4.22216 R5 2.02412 0.00433 0.00000 -0.00649 -0.00649 2.01763 R6 2.02451 0.00560 0.00000 -0.00810 -0.00810 2.01640 R7 4.04862 -0.08279 0.00000 0.13202 0.13185 4.18047 R8 2.02391 0.00503 0.00000 -0.00694 -0.00694 2.01697 R9 2.61945 -0.06459 0.00000 0.07315 0.07276 2.69222 R10 2.66457 0.04932 0.00000 -0.05836 -0.05830 2.60627 R11 2.02407 0.00508 0.00000 -0.00720 -0.00720 2.01687 R12 2.66360 0.04956 0.00000 -0.05516 -0.05570 2.60790 R13 2.02522 0.00790 0.00000 -0.01131 -0.01131 2.01391 R14 2.02521 0.00666 0.00000 -0.01001 -0.01001 2.01521 R15 2.02502 0.00694 0.00000 -0.01005 -0.01005 2.01496 R16 2.02521 0.00766 0.00000 -0.01108 -0.01108 2.01413 A1 1.91752 0.00278 0.00000 -0.01493 -0.01533 1.90219 A2 1.83501 0.00778 0.00000 0.00570 0.00536 1.84037 A3 1.86125 -0.01181 0.00000 0.09454 0.09346 1.95471 A4 1.98122 0.00387 0.00000 -0.04542 -0.04703 1.93419 A5 1.89630 -0.00907 0.00000 -0.01245 -0.01346 1.88284 A6 1.96782 0.00601 0.00000 -0.01748 -0.01817 1.94965 A7 1.98209 0.00272 0.00000 -0.05009 -0.04893 1.93317 A8 1.83267 0.00668 0.00000 0.01507 0.01503 1.84770 A9 1.94708 0.00967 0.00000 -0.02959 -0.02976 1.91732 A10 1.91796 0.00365 0.00000 -0.01650 -0.01783 1.90013 A11 1.90119 -0.01025 0.00000 0.04554 0.04354 1.94473 A12 1.87933 -0.01273 0.00000 0.03832 0.03892 1.91826 A13 2.01136 0.00005 0.00000 0.01626 0.01666 2.02802 A14 2.01570 0.00299 0.00000 0.00743 0.00786 2.02357 A15 2.25467 -0.00317 0.00000 -0.02349 -0.02435 2.23032 A16 2.01299 -0.00017 0.00000 0.00749 0.00796 2.02095 A17 2.25193 -0.00318 0.00000 -0.00667 -0.00848 2.24345 A18 2.01711 0.00323 0.00000 -0.00279 -0.00231 2.01480 A19 1.93864 -0.00550 0.00000 0.00749 0.00571 1.94435 A20 1.93128 -0.00922 0.00000 0.04020 0.04032 1.97160 A21 1.85905 -0.01047 0.00000 0.03883 0.03844 1.89748 A22 1.83994 0.01263 0.00000 0.00586 0.00506 1.84500 A23 1.97601 0.01118 0.00000 -0.08041 -0.07927 1.89674 A24 1.92020 0.00118 0.00000 -0.01117 -0.01325 1.90695 A25 1.91940 -0.00390 0.00000 0.00555 0.00540 1.92479 A26 1.85717 -0.01080 0.00000 0.06494 0.06472 1.92189 A27 1.95334 -0.01049 0.00000 0.01734 0.01706 1.97040 A28 1.96693 0.01113 0.00000 -0.02635 -0.02763 1.93930 A29 1.84797 0.01214 0.00000 -0.04795 -0.04774 1.80023 A30 1.92099 0.00186 0.00000 -0.01427 -0.01648 1.90451 D1 2.09956 0.01039 0.00000 -0.04696 -0.04733 2.05223 D2 0.00378 -0.00002 0.00000 -0.00847 -0.00860 -0.00482 D3 -2.02700 0.00642 0.00000 -0.04782 -0.04812 -2.07513 D4 0.00327 -0.00035 0.00000 -0.00672 -0.00684 -0.00357 D5 -2.09251 -0.01077 0.00000 0.03178 0.03189 -2.06062 D6 2.15990 -0.00432 0.00000 -0.00758 -0.00764 2.15226 D7 -2.16264 0.00395 0.00000 0.06066 0.05900 -2.10364 D8 2.02476 -0.00647 0.00000 0.09915 0.09773 2.12249 D9 -0.00602 -0.00003 0.00000 0.05980 0.05821 0.05219 D10 2.50434 0.00670 0.00000 0.05718 0.05699 2.56132 D11 0.36903 0.00213 0.00000 0.04584 0.04589 0.41492 D12 -1.72998 0.01279 0.00000 0.01188 0.01155 -1.71842 D13 -1.71285 -0.00119 0.00000 0.08463 0.08425 -1.62860 D14 2.43503 -0.00576 0.00000 0.07328 0.07316 2.50819 D15 0.33602 0.00490 0.00000 0.03932 0.03882 0.37484 D16 0.49912 0.00127 0.00000 0.00266 0.00216 0.50128 D17 -1.63618 -0.00330 0.00000 -0.00868 -0.00894 -1.64512 D18 2.54799 0.00736 0.00000 -0.04264 -0.04328 2.50472 D19 -0.49249 -0.00106 0.00000 -0.10657 -0.10696 -0.59945 D20 -2.52985 -0.00755 0.00000 -0.14340 -0.14329 -2.67314 D21 1.66659 0.00245 0.00000 -0.17560 -0.17633 1.49025 D22 1.70932 0.00176 0.00000 -0.15863 -0.15972 1.54960 D23 -0.32804 -0.00473 0.00000 -0.19546 -0.19605 -0.52409 D24 -2.41479 0.00527 0.00000 -0.22766 -0.22909 -2.64388 D25 -2.49463 -0.00683 0.00000 -0.13117 -0.13111 -2.62574 D26 1.75120 -0.01332 0.00000 -0.16800 -0.16744 1.58377 D27 -0.33555 -0.00332 0.00000 -0.20020 -0.20048 -0.53603 D28 -0.00847 0.00008 0.00000 0.06301 0.06280 0.05433 D29 3.07873 -0.00265 0.00000 0.01657 0.01616 3.09489 D30 -3.08884 0.00265 0.00000 0.05841 0.05861 -3.03023 D31 -0.00163 -0.00009 0.00000 0.01197 0.01196 0.01033 D32 -2.47121 -0.00022 0.00000 0.07148 0.07129 -2.39992 D33 -0.37862 -0.00664 0.00000 0.12729 0.12658 -0.25205 D34 1.72126 0.00949 0.00000 0.07156 0.07187 1.79312 D35 0.60903 -0.00288 0.00000 0.07635 0.07574 0.68477 D36 2.70161 -0.00930 0.00000 0.13216 0.13103 2.83264 D37 -1.48169 0.00683 0.00000 0.07643 0.07632 -1.40538 D38 -0.59857 0.00209 0.00000 -0.05983 -0.05942 -0.65799 D39 1.47037 -0.00700 0.00000 0.00881 0.00784 1.47821 D40 -2.71192 0.00958 0.00000 -0.05509 -0.05465 -2.76657 D41 2.48853 -0.00074 0.00000 -0.10609 -0.10566 2.38287 D42 -1.72572 -0.00983 0.00000 -0.03746 -0.03839 -1.76412 D43 0.37518 0.00675 0.00000 -0.10135 -0.10089 0.27429 Item Value Threshold Converged? Maximum Force 0.082997 0.000450 NO RMS Force 0.017339 0.000300 NO Maximum Displacement 0.276800 0.001800 NO RMS Displacement 0.079191 0.001200 NO Predicted change in Energy= 4.717743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364786 0.792423 1.953734 2 1 0 3.043227 0.011819 2.216170 3 1 0 2.729060 1.715936 2.346608 4 6 0 1.016332 0.406593 2.613659 5 1 0 0.722970 1.139984 3.332006 6 1 0 1.191638 -0.518111 3.116407 7 6 0 -0.346398 1.009049 0.005437 8 1 0 -1.228100 1.473401 -0.376894 9 6 0 0.884541 1.412372 -0.587670 10 1 0 0.814909 2.180732 -1.325138 11 6 0 -0.531798 0.135870 1.056778 12 1 0 -1.518387 0.320700 1.414864 13 1 0 -0.473394 -0.862295 0.686007 14 6 0 2.166280 1.019509 -0.260086 15 1 0 2.424490 0.106710 -0.746977 16 1 0 2.768668 1.806690 -0.651846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067004 0.000000 3 H 1.067672 1.737736 0.000000 4 C 1.550063 2.102890 2.172357 0.000000 5 H 2.171634 2.810949 2.308058 1.067682 0.000000 6 H 2.108455 2.125942 2.819082 1.067035 1.736494 7 C 3.345640 4.167897 3.929277 3.003799 3.496677 8 H 4.336402 5.206192 4.809928 3.888311 4.204019 9 C 3.005693 3.805652 3.479136 3.358194 3.932449 10 H 3.883364 4.712796 4.166741 4.324611 4.772903 11 C 3.102545 3.760369 3.846228 2.212210 2.785560 12 H 3.948662 4.641747 4.566797 2.805225 3.061101 13 H 3.521432 3.933459 4.434026 2.746853 3.527281 14 C 2.234271 2.813595 2.756191 3.155386 3.873084 15 H 2.787043 3.028545 3.500378 3.656052 4.538825 16 H 2.825049 3.394475 3.000089 3.961626 4.527743 6 7 8 9 10 6 H 0.000000 7 C 3.791557 0.000000 8 H 4.693016 1.067332 0.000000 9 C 4.188228 1.424660 2.124006 0.000000 10 H 5.210854 2.119411 2.360799 1.067279 0.000000 11 C 2.764053 1.379179 2.080683 2.517872 3.415934 12 H 3.308034 1.958026 2.150205 3.312997 4.051123 13 H 2.966081 1.995302 2.674848 2.939447 3.868390 14 C 3.836001 2.526690 3.426584 1.380039 2.075808 15 H 4.103177 3.009678 3.917425 2.025235 2.688231 16 H 4.700155 3.282056 4.020055 1.926017 2.100096 11 12 13 14 15 11 C 0.000000 12 H 1.065714 0.000000 13 H 1.066402 1.738597 0.000000 14 C 3.129629 4.107379 3.377004 0.000000 15 H 3.463238 4.501736 3.374929 1.066273 0.000000 16 H 4.074815 4.985810 4.407301 1.065834 1.737079 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 1.593362 -0.827741 -0.095580 2 1 0 2.269767 -1.116856 0.677327 3 1 0 1.921346 -1.249525 -1.019944 4 6 0 1.657684 0.720269 -0.142717 5 1 0 2.020599 1.055355 -1.089266 6 1 0 2.352912 1.006529 0.614435 7 6 0 -1.345403 0.768713 -0.186703 8 1 0 -2.155573 1.277273 -0.660187 9 6 0 -1.405709 -0.654648 -0.194585 10 1 0 -2.231150 -1.081571 -0.719437 11 6 0 -0.335549 1.569050 0.305018 12 1 0 -0.487411 2.527971 -0.134477 13 1 0 -0.445083 1.645666 1.363010 14 6 0 -0.482461 -1.557105 0.292953 15 1 0 -0.623030 -1.724465 1.336585 16 1 0 -0.713926 -2.451607 -0.238358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1253289 3.2860650 1.9899201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2847096137 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= 6.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000993 0.004794 -0.004699 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723318. 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) = -231.503830039 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0034 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 -0.043533747 -0.005613398 -0.034791352 2 1 0.014092620 -0.006864689 -0.019657073 3 1 0.001872493 0.013606009 -0.013072135 4 6 0.001450030 0.001887702 -0.061882090 5 1 -0.018672042 0.008983646 -0.005480511 6 1 -0.016820880 -0.015430037 -0.003425741 7 6 0.096648190 0.072003623 -0.082748996 8 1 -0.002462112 0.010544937 -0.002065465 9 6 -0.144293093 -0.009985927 0.033789903 10 1 -0.005923692 0.007133371 -0.003058456 11 6 0.023962968 -0.020790182 0.064903619 12 1 -0.005810691 -0.007811248 0.025052720 13 1 0.015186140 -0.020095863 0.018494796 14 6 0.042363948 -0.009153318 0.055313238 15 1 0.012252690 -0.019803169 0.016967238 16 1 0.029687178 0.001388544 0.011660305 ------------------------------------------------------------------- Cartesian Forces: Max 0.144293093 RMS 0.037168791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087930023 RMS 0.021231985 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.02753 0.00465 0.00738 0.01473 0.01630 Eigenvalues --- 0.01784 0.02775 0.03401 0.04078 0.04678 Eigenvalues --- 0.04867 0.05321 0.05547 0.05728 0.07495 Eigenvalues --- 0.07867 0.08176 0.09386 0.09838 0.10159 Eigenvalues --- 0.11295 0.12095 0.12825 0.15947 0.16010 Eigenvalues --- 0.20624 0.21030 0.21268 0.27856 0.32881 Eigenvalues --- 0.36526 0.37223 0.37229 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37274 0.465481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 D37 1 0.60452 0.58944 0.15393 -0.15043 0.13104 D39 D23 D32 D20 D33 1 -0.11421 -0.10831 0.10628 -0.10420 0.10206 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7599 Tangent TS vect // Eig F Eigenval 1 R1 -0.00934 -0.00267 -0.04386 0.00465 2 R2 -0.00726 -0.00320 -0.08020 -0.02753 3 R3 0.02411 -0.01847 -0.01403 0.00738 4 R4 0.04650 0.24776 0.00306 0.01473 5 R5 -0.00722 -0.00389 0.03025 0.01630 6 R6 -0.00924 -0.00146 0.00119 0.01784 7 R7 0.04620 0.25366 0.00506 0.02775 8 R8 -0.00831 0.00296 -0.00815 0.03401 9 R9 0.07697 -0.00374 0.00371 0.04078 10 R10 -0.05428 -0.02114 -0.00420 0.04678 11 R11 -0.00848 0.00166 0.00311 0.04867 12 R12 -0.04724 -0.02078 0.01544 0.05321 13 R13 -0.01336 0.00141 -0.00297 0.05547 14 R14 -0.01121 -0.00900 -0.00428 0.05728 15 R15 -0.01162 -0.00338 -0.00534 0.07495 16 R16 -0.01298 -0.00274 0.02149 0.07867 17 A1 -0.02027 0.01103 0.03066 0.08176 18 A2 0.01179 0.01023 -0.01216 0.09386 19 A3 0.12984 -0.06617 0.00330 0.09838 20 A4 -0.07117 0.02971 -0.08088 0.10159 21 A5 -0.03010 0.01237 -0.00462 0.11295 22 A6 -0.02025 0.00313 -0.00915 0.12095 23 A7 -0.07473 0.02764 -0.00023 0.12825 24 A8 0.03010 0.00757 0.00657 0.15947 25 A9 -0.03391 0.01745 0.01696 0.16010 26 A10 -0.02500 0.01011 0.00432 0.20624 27 A11 0.05677 -0.02958 0.00973 0.21030 28 A12 0.04605 -0.03183 0.02083 0.21268 29 A13 0.03292 -0.02692 -0.03144 0.27856 30 A14 0.02014 -0.04682 0.06470 0.32881 31 A15 -0.05259 0.07097 0.07534 0.36526 32 A16 0.01837 -0.02976 -0.00722 0.37223 33 A17 -0.02609 0.05497 0.00203 0.37229 34 A18 0.00264 -0.03650 -0.00074 0.37229 35 A19 0.00619 0.02698 0.00005 0.37230 36 A20 0.04847 -0.01463 -0.00002 0.37230 37 A21 0.05146 -0.02247 0.00001 0.37230 38 A22 0.01846 -0.00392 0.00000 0.37230 39 A23 -0.11335 0.00513 -0.00006 0.37230 40 A24 -0.02029 0.01033 0.00170 0.37230 41 A25 0.00566 0.01593 0.04054 0.37274 42 A26 0.09103 -0.04510 -0.09260 0.46548 43 A27 0.01394 0.00450 0.000001000.00000 44 A28 -0.03804 0.02958 0.000001000.00000 45 A29 -0.05889 -0.01809 0.000001000.00000 46 A30 -0.02528 0.01695 0.000001000.00000 47 D1 -0.08993 -0.00868 0.000001000.00000 48 D2 -0.03861 -0.03952 0.000001000.00000 49 D3 -0.09252 -0.01521 0.000001000.00000 50 D4 -0.03617 -0.04289 0.000001000.00000 51 D5 0.01515 -0.07373 0.000001000.00000 52 D6 -0.03876 -0.04942 0.000001000.00000 53 D7 0.06434 -0.08102 0.000001000.00000 54 D8 0.11565 -0.11186 0.000001000.00000 55 D9 0.06175 -0.08755 0.000001000.00000 56 D10 0.12061 -0.09712 0.000001000.00000 57 D11 0.10307 -0.11465 0.000001000.00000 58 D12 0.05950 -0.10674 0.000001000.00000 59 D13 0.15445 -0.11544 0.000001000.00000 60 D14 0.13691 -0.13297 0.000001000.00000 61 D15 0.09334 -0.12506 0.000001000.00000 62 D16 0.03274 -0.06811 0.000001000.00000 63 D17 0.01520 -0.08564 0.000001000.00000 64 D18 -0.02836 -0.07773 0.000001000.00000 65 D19 -0.15369 0.22589 0.000001000.00000 66 D20 -0.21465 0.22201 0.000001000.00000 67 D21 -0.25694 0.23431 0.000001000.00000 68 D22 -0.23385 0.25310 0.000001000.00000 69 D23 -0.29481 0.24922 0.000001000.00000 70 D24 -0.33711 0.26153 0.000001000.00000 71 D25 -0.19716 0.22505 0.000001000.00000 72 D26 -0.25811 0.22116 0.000001000.00000 73 D27 -0.30041 0.23347 0.000001000.00000 74 D28 0.08188 0.07587 0.000001000.00000 75 D29 0.01795 -0.06986 0.000001000.00000 76 D30 0.07041 0.13917 0.000001000.00000 77 D31 0.00648 -0.00656 0.000001000.00000 78 D32 0.10663 -0.11102 0.000001000.00000 79 D33 0.18171 -0.11557 0.000001000.00000 80 D34 0.11226 -0.10309 0.000001000.00000 81 D35 0.11844 -0.17364 0.000001000.00000 82 D36 0.19352 -0.17819 0.000001000.00000 83 D37 0.12407 -0.16570 0.000001000.00000 84 D38 -0.09042 0.13482 0.000001000.00000 85 D39 0.00322 0.10871 0.000001000.00000 86 D40 -0.07603 0.13200 0.000001000.00000 87 D41 -0.15338 -0.01017 0.000001000.00000 88 D42 -0.05975 -0.03628 0.000001000.00000 89 D43 -0.13899 -0.01299 0.000001000.00000 RFO step: Lambda0=4.624527585D-02 Lambda=-1.42180840D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.07606089 RMS(Int)= 0.00251969 Iteration 2 RMS(Cart)= 0.00315582 RMS(Int)= 0.00076277 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00076276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01634 0.00915 0.00000 0.00614 0.00614 2.02249 R2 2.01761 0.00760 0.00000 0.00430 0.00430 2.02191 R3 2.92919 -0.02084 0.00000 -0.01213 -0.01170 2.91749 R4 4.22216 -0.07886 0.00000 -0.17805 -0.17756 4.04460 R5 2.01763 0.00761 0.00000 0.00419 0.00419 2.02182 R6 2.01640 0.00899 0.00000 0.00628 0.00628 2.02269 R7 4.18047 -0.07951 0.00000 -0.17137 -0.17153 4.00894 R8 2.01697 0.00736 0.00000 0.00632 0.00632 2.02329 R9 2.69222 -0.08793 0.00000 -0.07524 -0.07567 2.61655 R10 2.60627 0.07547 0.00000 0.04989 0.04972 2.65599 R11 2.01687 0.00764 0.00000 0.00628 0.00628 2.02314 R12 2.60790 0.07686 0.00000 0.04815 0.04778 2.65567 R13 2.01391 0.01244 0.00000 0.00903 0.00903 2.02294 R14 2.01521 0.01321 0.00000 0.00467 0.00467 2.01987 R15 2.01496 0.01217 0.00000 0.00649 0.00649 2.02145 R16 2.01413 0.01352 0.00000 0.00706 0.00706 2.02120 A1 1.90219 0.00582 0.00000 0.00859 0.00767 1.90986 A2 1.84037 0.00746 0.00000 0.01318 0.01385 1.85422 A3 1.95471 -0.01505 0.00000 -0.05811 -0.05870 1.89602 A4 1.93419 0.00688 0.00000 0.02301 0.02256 1.95676 A5 1.88284 -0.01266 0.00000 -0.00423 -0.00401 1.87883 A6 1.94965 0.00821 0.00000 0.01804 0.01743 1.96707 A7 1.93317 0.00508 0.00000 0.01920 0.02033 1.95350 A8 1.84770 0.00621 0.00000 0.00982 0.01024 1.85794 A9 1.91732 0.01190 0.00000 0.03285 0.03170 1.94902 A10 1.90013 0.00684 0.00000 0.00956 0.00821 1.90834 A11 1.94473 -0.01336 0.00000 -0.03144 -0.03234 1.91239 A12 1.91826 -0.01594 0.00000 -0.03866 -0.03807 1.88018 A13 2.02802 -0.00482 0.00000 -0.00540 -0.00450 2.02352 A14 2.02357 0.00594 0.00000 -0.01796 -0.01701 2.00655 A15 2.23032 -0.00119 0.00000 0.02183 0.01951 2.24983 A16 2.02095 -0.00512 0.00000 -0.00517 -0.00471 2.01624 A17 2.24345 -0.00085 0.00000 0.01266 0.00956 2.25301 A18 2.01480 0.00588 0.00000 -0.01335 -0.01285 2.00195 A19 1.94435 -0.01140 0.00000 0.01421 0.01156 1.95591 A20 1.97160 -0.01119 0.00000 -0.02721 -0.02638 1.94523 A21 1.89748 -0.01627 0.00000 -0.02578 -0.02566 1.87183 A22 1.84500 0.01681 0.00000 0.01352 0.01412 1.85912 A23 1.89674 0.02096 0.00000 0.01936 0.02068 1.91742 A24 1.90695 0.00347 0.00000 0.00883 0.00772 1.91468 A25 1.92479 -0.00960 0.00000 0.01180 0.01097 1.93576 A26 1.92189 -0.01523 0.00000 -0.03755 -0.03757 1.88432 A27 1.97040 -0.01340 0.00000 -0.01962 -0.01951 1.95088 A28 1.93930 0.01806 0.00000 0.02542 0.02544 1.96474 A29 1.80023 0.01900 0.00000 0.00983 0.01055 1.81078 A30 1.90451 0.00394 0.00000 0.01444 0.01346 1.91797 D1 2.05223 0.01551 0.00000 0.00252 0.00249 2.05471 D2 -0.00482 0.00112 0.00000 -0.02456 -0.02463 -0.02945 D3 -2.07513 0.01028 0.00000 -0.00146 -0.00194 -2.07707 D4 -0.00357 0.00079 0.00000 -0.02705 -0.02722 -0.03079 D5 -2.06062 -0.01360 0.00000 -0.05413 -0.05433 -2.11496 D6 2.15226 -0.00444 0.00000 -0.03103 -0.03165 2.12061 D7 -2.10364 0.00664 0.00000 -0.04956 -0.05039 -2.15403 D8 2.12249 -0.00775 0.00000 -0.07664 -0.07750 2.04499 D9 0.05219 0.00141 0.00000 -0.05354 -0.05482 -0.00263 D10 2.56132 0.00683 0.00000 -0.03836 -0.03927 2.52206 D11 0.41492 0.00084 0.00000 -0.05297 -0.05303 0.36190 D12 -1.71842 0.01624 0.00000 -0.03048 -0.03112 -1.74955 D13 -1.62860 -0.00334 0.00000 -0.06565 -0.06607 -1.69467 D14 2.50819 -0.00932 0.00000 -0.08025 -0.07983 2.42836 D15 0.37484 0.00608 0.00000 -0.05777 -0.05793 0.31691 D16 0.50128 0.00190 0.00000 -0.02844 -0.02914 0.47214 D17 -1.64512 -0.00408 0.00000 -0.04304 -0.04289 -1.68802 D18 2.50472 0.01132 0.00000 -0.02056 -0.02099 2.48372 D19 -0.59945 -0.00279 0.00000 0.12926 0.12870 -0.47075 D20 -2.67314 -0.00874 0.00000 0.12051 0.12071 -2.55243 D21 1.49025 0.00566 0.00000 0.14531 0.14460 1.63486 D22 1.54960 0.00289 0.00000 0.15527 0.15420 1.70380 D23 -0.52409 -0.00307 0.00000 0.14652 0.14621 -0.37787 D24 -2.64388 0.01133 0.00000 0.17133 0.17011 -2.47377 D25 -2.62574 -0.00797 0.00000 0.12072 0.12082 -2.50492 D26 1.58377 -0.01393 0.00000 0.11196 0.11282 1.69659 D27 -0.53603 0.00047 0.00000 0.13677 0.13672 -0.39931 D28 0.05433 -0.00146 0.00000 0.03386 0.03371 0.08804 D29 3.09489 -0.00225 0.00000 -0.04111 -0.04154 3.05335 D30 -3.03023 0.00002 0.00000 0.06860 0.06901 -2.96122 D31 0.01033 -0.00077 0.00000 -0.00637 -0.00624 0.00409 D32 -2.39992 0.00115 0.00000 -0.07624 -0.07654 -2.47645 D33 -0.25205 -0.00836 0.00000 -0.09240 -0.09282 -0.34486 D34 1.79312 0.01475 0.00000 -0.06555 -0.06537 1.72776 D35 0.68477 -0.00062 0.00000 -0.11056 -0.11122 0.57355 D36 2.83264 -0.01014 0.00000 -0.12672 -0.12750 2.70514 D37 -1.40538 0.01298 0.00000 -0.09987 -0.10005 -1.50543 D38 -0.65799 0.00075 0.00000 0.08774 0.08806 -0.56992 D39 1.47821 -0.01292 0.00000 0.06553 0.06527 1.54348 D40 -2.76657 0.01038 0.00000 0.09937 0.09951 -2.66706 D41 2.38287 -0.00057 0.00000 0.01338 0.01370 2.39657 D42 -1.76412 -0.01423 0.00000 -0.00883 -0.00909 -1.77321 D43 0.27429 0.00907 0.00000 0.02502 0.02515 0.29944 Item Value Threshold Converged? Maximum Force 0.087930 0.000450 NO RMS Force 0.021232 0.000300 NO Maximum Displacement 0.245976 0.001800 NO RMS Displacement 0.075912 0.001200 NO Predicted change in Energy=-4.634530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338546 0.811300 1.906522 2 1 0 3.038687 0.030092 2.118568 3 1 0 2.702821 1.734076 2.307239 4 6 0 1.004279 0.382818 2.554344 5 1 0 0.690545 1.068184 3.313643 6 1 0 1.175228 -0.578390 2.993122 7 6 0 -0.319921 0.983626 -0.015022 8 1 0 -1.203197 1.425732 -0.428198 9 6 0 0.877422 1.366628 -0.595408 10 1 0 0.804500 2.129807 -1.342686 11 6 0 -0.534787 0.169052 1.110013 12 1 0 -1.488129 0.447257 1.509638 13 1 0 -0.553167 -0.858472 0.816172 14 6 0 2.190492 1.039258 -0.216456 15 1 0 2.535218 0.134021 -0.670303 16 1 0 2.770286 1.866391 -0.568129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070255 0.000000 3 H 1.069947 1.746987 0.000000 4 C 1.543872 2.110244 2.184492 0.000000 5 H 2.182175 2.831891 2.346385 1.069902 0.000000 6 H 2.113113 2.146525 2.855079 1.070359 1.746097 7 C 3.284734 4.091660 3.884976 2.952307 3.479684 8 H 4.286303 5.140759 4.778563 3.854371 4.208975 9 C 2.950073 3.717937 3.448545 3.302259 3.924879 10 H 3.827416 4.623924 4.133059 4.275363 4.777178 11 C 3.050074 3.715670 3.790086 2.121441 2.676912 12 H 3.864387 4.586598 4.456022 2.703268 2.895963 13 H 3.512692 3.922651 4.421091 2.643422 3.390602 14 C 2.140308 2.681452 2.667262 3.084696 3.835659 15 H 2.671594 2.835856 3.384379 3.578271 4.488575 16 H 2.724612 3.265328 2.879200 3.881959 4.475557 6 7 8 9 10 6 H 0.000000 7 C 3.704631 0.000000 8 H 4.623726 1.070677 0.000000 9 C 4.092594 1.384618 2.088164 0.000000 10 H 5.125524 2.083445 2.315784 1.070601 0.000000 11 C 2.651211 1.405490 2.095736 2.517336 3.413793 12 H 3.216543 1.994239 2.189476 3.297315 4.027763 13 H 2.793726 2.034358 2.681153 2.998368 3.928580 14 C 3.734827 2.519096 3.422181 1.405322 2.092527 15 H 3.972125 3.050089 3.962686 2.067176 2.725922 16 H 4.604744 3.261070 4.000291 1.957918 2.129235 11 12 13 14 15 11 C 0.000000 12 H 1.070495 0.000000 13 H 1.068871 1.749279 0.000000 14 C 3.153399 4.106351 3.492186 0.000000 15 H 3.549039 4.586674 3.568301 1.069705 0.000000 16 H 4.076840 4.946226 4.515142 1.069571 1.751229 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 1.539764 -0.825318 -0.117313 2 1 0 2.186550 -1.152322 0.670204 3 1 0 1.869444 -1.243477 -1.045342 4 6 0 1.606616 0.717106 -0.118497 5 1 0 1.999908 1.099263 -1.037174 6 1 0 2.255411 0.993034 0.686859 7 6 0 -1.345420 0.744481 -0.147726 8 1 0 -2.182213 1.248136 -0.586425 9 6 0 -1.404277 -0.638884 -0.145521 10 1 0 -2.241604 -1.065774 -0.658194 11 6 0 -0.293037 1.583852 0.256439 12 1 0 -0.415668 2.504002 -0.276708 13 1 0 -0.356636 1.765346 1.307867 14 6 0 -0.431476 -1.566496 0.264510 15 1 0 -0.500099 -1.800069 1.306144 16 1 0 -0.648118 -2.436582 -0.318585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1435951 3.4528392 2.0349396 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 219.9831288830 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= 7.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000009 -0.004914 -0.000425 Ang= 0.57 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=4723463. 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) = -231.550214302 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0037 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 -0.030284760 -0.003571745 -0.052274071 2 1 0.011381147 -0.002811956 -0.014885381 3 1 0.000364166 0.010591299 -0.009541303 4 6 -0.019957309 -0.001362831 -0.061729753 5 1 -0.013509717 0.007182305 -0.003890304 6 1 -0.014234096 -0.010578221 -0.002206736 7 6 0.070248078 0.052649338 -0.062656562 8 1 -0.002267302 0.006311599 -0.002541802 9 6 -0.107446267 -0.004920314 0.026290112 10 1 -0.004257946 0.001258324 -0.006195509 11 6 0.037964170 -0.013081844 0.064800425 12 1 -0.002509350 -0.005638038 0.020034379 13 1 0.009572286 -0.015366319 0.014081042 14 6 0.031744633 -0.008386493 0.067028596 15 1 0.008583473 -0.012833066 0.011927037 16 1 0.024608796 0.000557963 0.011759831 ------------------------------------------------------------------- Cartesian Forces: Max 0.107446267 RMS 0.031117750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084292228 RMS 0.018259967 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02877 0.00709 0.00737 0.01394 0.01745 Eigenvalues --- 0.02171 0.02600 0.03095 0.04025 0.04570 Eigenvalues --- 0.04889 0.05345 0.05741 0.05839 0.07622 Eigenvalues --- 0.08118 0.08332 0.09329 0.09916 0.10006 Eigenvalues --- 0.11583 0.12236 0.12867 0.15853 0.15993 Eigenvalues --- 0.20994 0.21368 0.21500 0.27882 0.33189 Eigenvalues --- 0.36743 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37372 0.465751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 D37 1 0.61231 0.59858 0.15071 -0.14739 0.13100 D39 D32 D1 D23 D33 1 -0.11772 0.10499 0.10124 -0.09676 0.09665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00148 -0.00129 -0.09354 -0.02877 2 R2 -0.00031 -0.00026 0.02271 0.00709 3 R3 0.00820 -0.04282 -0.04676 0.00737 4 R4 -0.37973 0.61231 0.00792 0.01394 5 R5 -0.00057 -0.00094 -0.00457 0.01745 6 R6 0.00209 -0.00018 -0.00946 0.02171 7 R7 -0.36639 0.59858 0.00617 0.02600 8 R8 0.00393 0.00200 -0.00488 0.03095 9 R9 -0.08464 0.04324 0.00291 0.04025 10 R10 0.03807 -0.00914 -0.00319 0.04570 11 R11 0.00349 0.00098 0.00240 0.04889 12 R12 0.04025 0.00770 0.01638 0.05345 13 R13 0.00287 0.00319 -0.00363 0.05741 14 R14 -0.00655 0.00200 -0.00368 0.05839 15 R15 -0.00171 0.00307 0.00704 0.07622 16 R16 -0.00249 0.00476 0.01869 0.08118 17 A1 -0.01399 0.02599 0.02175 0.08332 18 A2 0.06319 0.01509 -0.00914 0.09329 19 A3 0.05632 -0.00871 -0.01026 0.09916 20 A4 -0.05539 0.02205 -0.06401 0.10006 21 A5 -0.05954 -0.02882 -0.00844 0.11583 22 A6 0.01414 -0.02406 -0.00550 0.12236 23 A7 -0.06772 0.02724 0.00128 0.12867 24 A8 0.07874 0.01338 0.00646 0.15853 25 A9 0.03190 -0.03367 0.01271 0.15993 26 A10 -0.01922 0.02453 0.00258 0.20994 27 A11 0.00611 -0.01808 0.00054 0.21368 28 A12 -0.02806 -0.01259 -0.01798 0.21500 29 A13 0.03796 -0.04420 -0.02172 0.27882 30 A14 -0.02429 0.00510 0.04858 0.33189 31 A15 -0.02042 0.03786 0.05315 0.36743 32 A16 0.00868 -0.04989 0.00615 0.37225 33 A17 -0.01183 0.03804 0.00022 0.37229 34 A18 -0.04502 0.00850 0.00050 0.37230 35 A19 0.04720 -0.03870 0.00001 0.37230 36 A20 0.01234 -0.00273 -0.00001 0.37230 37 A21 0.01531 -0.04559 -0.00001 0.37230 38 A22 0.06952 0.02774 -0.00001 0.37230 39 A23 -0.13906 0.05441 0.00079 0.37230 40 A24 -0.01029 0.00750 0.01039 0.37235 41 A25 0.04862 -0.03909 0.04027 0.37372 42 A26 0.04797 -0.04892 -0.06670 0.46575 43 A27 -0.02880 -0.00003 0.000001000.00000 44 A28 0.00889 0.05480 0.000001000.00000 45 A29 -0.08124 0.03517 0.000001000.00000 46 A30 -0.00073 0.00236 0.000001000.00000 47 D1 -0.11932 0.10124 0.000001000.00000 48 D2 -0.10710 0.04755 0.000001000.00000 49 D3 -0.13772 0.07277 0.000001000.00000 50 D4 -0.11092 0.04761 0.000001000.00000 51 D5 -0.09870 -0.00608 0.000001000.00000 52 D6 -0.12932 0.01914 0.000001000.00000 53 D7 -0.00223 0.08669 0.000001000.00000 54 D8 0.00999 0.03300 0.000001000.00000 55 D9 -0.02063 0.05822 0.000001000.00000 56 D10 0.05519 -0.01365 0.000001000.00000 57 D11 -0.01976 -0.02384 0.000001000.00000 58 D12 -0.03274 0.00557 0.000001000.00000 59 D13 0.03615 -0.00354 0.000001000.00000 60 D14 -0.03880 -0.01373 0.000001000.00000 61 D15 -0.05179 0.01568 0.000001000.00000 62 D16 -0.06789 -0.01233 0.000001000.00000 63 D17 -0.14284 -0.02252 0.000001000.00000 64 D18 -0.15582 0.00689 0.000001000.00000 65 D19 0.10493 -0.08764 0.000001000.00000 66 D20 -0.02410 -0.09489 0.000001000.00000 67 D21 -0.02844 -0.07356 0.000001000.00000 68 D22 0.04475 -0.08951 0.000001000.00000 69 D23 -0.08428 -0.09676 0.000001000.00000 70 D24 -0.08862 -0.07543 0.000001000.00000 71 D25 0.00877 -0.07753 0.000001000.00000 72 D26 -0.12026 -0.08478 0.000001000.00000 73 D27 -0.12460 -0.06345 0.000001000.00000 74 D28 0.26708 0.01569 0.000001000.00000 75 D29 -0.08857 -0.00925 0.000001000.00000 76 D30 0.36250 0.03335 0.000001000.00000 77 D31 0.00684 0.00841 0.000001000.00000 78 D32 -0.04398 0.10499 0.000001000.00000 79 D33 0.04606 0.09665 0.000001000.00000 80 D34 -0.00084 0.15071 0.000001000.00000 81 D35 -0.13588 0.08527 0.000001000.00000 82 D36 -0.04584 0.07693 0.000001000.00000 83 D37 -0.09275 0.13100 0.000001000.00000 84 D38 0.11120 -0.06493 0.000001000.00000 85 D39 0.21397 -0.11772 0.000001000.00000 86 D40 0.16818 -0.06570 0.000001000.00000 87 D41 -0.23761 -0.09461 0.000001000.00000 88 D42 -0.13483 -0.14739 0.000001000.00000 89 D43 -0.18063 -0.09538 0.000001000.00000 RFO step: Lambda0=8.025739332D-02 Lambda=-8.80664261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.05700419 RMS(Int)= 0.00225614 Iteration 2 RMS(Cart)= 0.00231913 RMS(Int)= 0.00103263 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00103263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02249 0.00655 0.00000 0.00650 0.00650 2.02898 R2 2.02191 0.00569 0.00000 0.00585 0.00585 2.02776 R3 2.91749 -0.01250 0.00000 -0.03427 -0.03446 2.88303 R4 4.04460 -0.08421 0.00000 0.14482 0.14501 4.18960 R5 2.02182 0.00580 0.00000 0.00558 0.00558 2.02741 R6 2.02269 0.00632 0.00000 0.00687 0.00687 2.02955 R7 4.00894 -0.08429 0.00000 0.13586 0.13550 4.14444 R8 2.02329 0.00546 0.00000 0.00581 0.00581 2.02909 R9 2.61655 -0.06384 0.00000 -0.03441 -0.03420 2.58235 R10 2.65599 0.05626 0.00000 0.05307 0.05323 2.70922 R11 2.02314 0.00551 0.00000 0.00577 0.00577 2.02891 R12 2.65567 0.05825 0.00000 0.06447 0.06457 2.72025 R13 2.02294 0.00825 0.00000 0.01039 0.01039 2.03333 R14 2.01987 0.01074 0.00000 0.01125 0.01125 2.03112 R15 2.02145 0.00857 0.00000 0.01074 0.01074 2.03218 R16 2.02120 0.00990 0.00000 0.01206 0.01206 2.03326 A1 1.90986 0.00368 0.00000 0.02770 0.02578 1.93563 A2 1.85422 0.00550 0.00000 0.02527 0.02560 1.87982 A3 1.89602 -0.01189 0.00000 -0.03538 -0.03536 1.86066 A4 1.95676 0.00493 0.00000 0.02732 0.02667 1.98343 A5 1.87883 -0.01014 0.00000 -0.04408 -0.04350 1.83532 A6 1.96707 0.00762 0.00000 -0.00043 -0.00120 1.96587 A7 1.95350 0.00337 0.00000 0.03091 0.03086 1.98436 A8 1.85794 0.00472 0.00000 0.02083 0.02086 1.87881 A9 1.94902 0.01139 0.00000 -0.00237 -0.00372 1.94530 A10 1.90834 0.00454 0.00000 0.02752 0.02560 1.93394 A11 1.91239 -0.01114 0.00000 -0.03772 -0.03737 1.87502 A12 1.88018 -0.01309 0.00000 -0.03916 -0.03855 1.84163 A13 2.02352 -0.00183 0.00000 -0.02441 -0.02391 1.99961 A14 2.00655 0.00529 0.00000 0.01737 0.01790 2.02445 A15 2.24983 -0.00353 0.00000 0.00530 0.00406 2.25388 A16 2.01624 -0.00219 0.00000 -0.02761 -0.02697 1.98928 A17 2.25301 -0.00300 0.00000 0.00510 0.00375 2.25676 A18 2.00195 0.00527 0.00000 0.01849 0.01888 2.02084 A19 1.95591 -0.00773 0.00000 -0.03485 -0.03538 1.92053 A20 1.94523 -0.00912 0.00000 -0.02834 -0.02758 1.91764 A21 1.87183 -0.01238 0.00000 -0.05994 -0.05910 1.81272 A22 1.85912 0.01232 0.00000 0.04693 0.04597 1.90509 A23 1.91742 0.01607 0.00000 0.07043 0.06881 1.98623 A24 1.91468 0.00154 0.00000 0.00904 0.00496 1.91963 A25 1.93576 -0.00637 0.00000 -0.02897 -0.02889 1.90687 A26 1.88432 -0.01119 0.00000 -0.06240 -0.06154 1.82278 A27 1.95088 -0.01170 0.00000 -0.03026 -0.03025 1.92064 A28 1.96474 0.01240 0.00000 0.05945 0.05723 2.02197 A29 1.81078 0.01595 0.00000 0.06091 0.06036 1.87114 A30 1.91797 0.00173 0.00000 0.00613 0.00173 1.91969 D1 2.05471 0.01113 0.00000 0.11439 0.11523 2.16995 D2 -0.02945 0.00073 0.00000 0.05030 0.05018 0.02073 D3 -2.07707 0.00752 0.00000 0.08618 0.08616 -1.99091 D4 -0.03079 0.00039 0.00000 0.04928 0.04924 0.01845 D5 -2.11496 -0.01001 0.00000 -0.01482 -0.01581 -2.13076 D6 2.12061 -0.00322 0.00000 0.02106 0.02017 2.14078 D7 -2.15403 0.00441 0.00000 0.08706 0.08756 -2.06647 D8 2.04499 -0.00600 0.00000 0.02296 0.02251 2.06750 D9 -0.00263 0.00079 0.00000 0.05885 0.05849 0.05586 D10 2.52206 0.00527 0.00000 0.00327 0.00288 2.52494 D11 0.36190 0.00145 0.00000 -0.01014 -0.01044 0.35146 D12 -1.74955 0.01392 0.00000 0.04217 0.04126 -1.70829 D13 -1.69467 -0.00245 0.00000 -0.00757 -0.00741 -1.70208 D14 2.42836 -0.00628 0.00000 -0.02098 -0.02073 2.40763 D15 0.31691 0.00619 0.00000 0.03133 0.03097 0.34788 D16 0.47214 0.00161 0.00000 -0.00487 -0.00529 0.46686 D17 -1.68802 -0.00222 0.00000 -0.01828 -0.01861 -1.70662 D18 2.48372 0.01025 0.00000 0.03403 0.03309 2.51681 D19 -0.47075 -0.00322 0.00000 -0.09538 -0.09518 -0.56594 D20 -2.55243 -0.00744 0.00000 -0.11216 -0.11159 -2.66402 D21 1.63486 0.00387 0.00000 -0.06860 -0.06848 1.56638 D22 1.70380 0.00105 0.00000 -0.08474 -0.08512 1.61868 D23 -0.37787 -0.00317 0.00000 -0.10151 -0.10153 -0.47940 D24 -2.47377 0.00814 0.00000 -0.05796 -0.05842 -2.53219 D25 -2.50492 -0.00737 0.00000 -0.09565 -0.09544 -2.60036 D26 1.69659 -0.01159 0.00000 -0.11242 -0.11185 1.58474 D27 -0.39931 -0.00028 0.00000 -0.06887 -0.06874 -0.46805 D28 0.08804 -0.00238 0.00000 0.01056 0.01016 0.09820 D29 3.05335 -0.00126 0.00000 -0.01744 -0.01734 3.03601 D30 -2.96122 -0.00161 0.00000 0.03422 0.03337 -2.92785 D31 0.00409 -0.00049 0.00000 0.00622 0.00587 0.00996 D32 -2.47645 0.00004 0.00000 0.09610 0.09554 -2.38091 D33 -0.34486 -0.00773 0.00000 0.07118 0.06961 -0.27526 D34 1.72776 0.00981 0.00000 0.14670 0.14857 1.87632 D35 0.57355 -0.00104 0.00000 0.07080 0.07021 0.64376 D36 2.70514 -0.00880 0.00000 0.04588 0.04428 2.74942 D37 -1.50543 0.00874 0.00000 0.12140 0.12324 -1.38219 D38 -0.56992 0.00124 0.00000 -0.05008 -0.05026 -0.62018 D39 1.54348 -0.00909 0.00000 -0.10975 -0.11181 1.43167 D40 -2.66706 0.00898 0.00000 -0.03520 -0.03401 -2.70107 D41 2.39657 0.00173 0.00000 -0.08173 -0.08199 2.31458 D42 -1.77321 -0.00859 0.00000 -0.14139 -0.14354 -1.91675 D43 0.29944 0.00948 0.00000 -0.06685 -0.06575 0.23369 Item Value Threshold Converged? Maximum Force 0.084292 0.000450 NO RMS Force 0.018260 0.000300 NO Maximum Displacement 0.213798 0.001800 NO RMS Displacement 0.056752 0.001200 NO Predicted change in Energy=-1.661949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346549 0.795949 1.937026 2 1 0 3.036249 -0.007923 2.112864 3 1 0 2.745462 1.727025 2.291129 4 6 0 1.016802 0.415653 2.581006 5 1 0 0.655964 1.140166 3.285207 6 1 0 1.144386 -0.541903 3.050335 7 6 0 -0.332347 1.006018 -0.036481 8 1 0 -1.202185 1.506454 -0.418424 9 6 0 0.845454 1.398001 -0.607889 10 1 0 0.746406 2.219736 -1.291755 11 6 0 -0.550565 0.126510 1.074473 12 1 0 -1.514540 0.334120 1.505064 13 1 0 -0.477185 -0.915987 0.823357 14 6 0 2.193506 1.029935 -0.262317 15 1 0 2.538873 0.090907 -0.656529 16 1 0 2.835993 1.826722 -0.594005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073692 0.000000 3 H 1.073044 1.768158 0.000000 4 C 1.525635 2.115831 2.189062 0.000000 5 H 2.189556 2.891064 2.387173 1.072857 0.000000 6 H 2.115302 2.177873 2.878867 1.073993 1.767223 7 C 3.333968 4.122523 3.925625 3.003326 3.468192 8 H 4.318157 5.163824 4.793147 3.887201 4.159780 9 C 3.015352 3.765462 3.481753 3.341170 3.906223 10 H 3.874617 4.668755 4.132318 4.280900 4.703427 11 C 3.096032 3.736517 3.860790 2.193144 2.714876 12 H 3.912530 4.603922 4.550352 2.751725 2.920566 13 H 3.484891 3.851186 4.418748 2.663568 3.401837 14 C 2.217043 2.725591 2.703826 3.137906 3.867959 15 H 2.694550 2.815437 3.377610 3.592185 4.492613 16 H 2.776359 3.276151 2.888276 3.921896 4.502462 6 7 8 9 10 6 H 0.000000 7 C 3.755692 0.000000 8 H 4.662022 1.073749 0.000000 9 C 4.151529 1.366518 2.059243 0.000000 10 H 5.161277 2.052446 2.251329 1.073653 0.000000 11 C 2.687687 1.433657 2.134854 2.529012 3.415079 12 H 3.197681 2.055575 2.274147 3.341555 4.060742 13 H 2.780083 2.110545 2.817067 3.025290 3.975378 14 C 3.813789 2.536042 3.432515 1.439493 2.137632 15 H 4.010721 3.076653 4.006992 2.139750 2.854533 16 H 4.664025 3.320055 4.054662 2.036232 2.237787 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074823 1.761703 0.000000 14 C 3.183254 4.166222 3.478202 0.000000 15 H 3.541506 4.600196 3.507208 1.075385 0.000000 16 H 4.140449 5.055798 4.528634 1.075954 1.762170 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 1.587156 -0.804218 -0.112588 2 1 0 2.206802 -1.123483 0.704066 3 1 0 1.891072 -1.271789 -1.029342 4 6 0 1.630449 0.720079 -0.159553 5 1 0 1.941419 1.113558 -1.107970 6 1 0 2.285567 1.051504 0.624308 7 6 0 -1.372862 0.729163 -0.161324 8 1 0 -2.193112 1.209681 -0.660553 9 6 0 -1.422949 -0.636400 -0.171352 10 1 0 -2.225857 -1.039239 -0.759393 11 6 0 -0.327432 1.592947 0.303785 12 1 0 -0.422823 2.551973 -0.174681 13 1 0 -0.308660 1.715297 1.371456 14 6 0 -0.446998 -1.588037 0.291299 15 1 0 -0.452066 -1.788897 1.347748 16 1 0 -0.606518 -2.499812 -0.257241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0724996 3.3197702 1.9914728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6178967628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000085 -0.001020 -0.003914 Ang= 0.46 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=4723272. 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) = -231.549937153 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0046 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 -0.029266014 -0.002614296 -0.045025453 2 1 0.008237038 -0.000141457 -0.013970894 3 1 -0.000681674 0.006474846 -0.009015457 4 6 -0.014753217 -0.003310792 -0.055291370 5 1 -0.010263576 0.004362605 -0.005968269 6 1 -0.013665310 -0.006446823 -0.002597570 7 6 0.040869386 0.025621519 -0.028799856 8 1 -0.002657227 0.003800761 0.002942483 9 6 -0.050434076 -0.005480379 0.022980164 10 1 0.001745169 0.000497269 -0.004439361 11 6 0.036421756 -0.001335941 0.042869322 12 1 0.001470412 -0.003411750 0.011994906 13 1 0.011146300 -0.005268125 0.009573052 14 6 0.008459194 -0.003621582 0.053247854 15 1 0.000449696 -0.007356741 0.012186745 16 1 0.012922144 -0.001769113 0.009313703 ------------------------------------------------------------------- Cartesian Forces: Max 0.055291370 RMS 0.020522528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077430906 RMS 0.013699343 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02635 0.00409 0.00773 0.01007 0.01558 Eigenvalues --- 0.01941 0.02667 0.03152 0.04150 0.04725 Eigenvalues --- 0.04878 0.05040 0.05988 0.06135 0.07019 Eigenvalues --- 0.07580 0.08143 0.08783 0.08912 0.09688 Eigenvalues --- 0.11379 0.12113 0.12804 0.15822 0.16292 Eigenvalues --- 0.20897 0.21194 0.21513 0.27605 0.34140 Eigenvalues --- 0.37130 0.37220 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37254 Eigenvalues --- 0.40778 0.469321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 D39 1 0.58001 0.56323 0.19322 -0.18256 -0.17236 D37 D1 D32 D3 D33 1 0.15752 0.14906 0.12805 0.10730 0.09929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01200 -0.00327 -0.07748 -0.02635 2 R2 0.00989 -0.00294 -0.06029 0.00409 3 R3 -0.05538 -0.07959 0.03059 0.00773 4 R4 -0.00290 0.58001 0.00101 0.01007 5 R5 0.00928 -0.00365 -0.00389 0.01558 6 R6 0.01297 -0.00201 0.00518 0.01941 7 R7 -0.00966 0.56323 -0.00727 0.02667 8 R8 0.01218 0.00151 -0.01361 0.03152 9 R9 -0.10734 0.03619 0.00934 0.04150 10 R10 0.11987 -0.04764 -0.02306 0.04725 11 R11 0.01187 0.00079 -0.00278 0.04878 12 R12 0.14383 -0.05193 -0.02136 0.05040 13 R13 0.01947 -0.00154 0.01272 0.05988 14 R14 0.01567 -0.00579 0.00937 0.06135 15 R15 0.01750 -0.00464 0.03533 0.07019 16 R16 0.01935 -0.00115 0.00973 0.07580 17 A1 0.03361 0.03561 0.00526 0.08143 18 A2 0.08092 0.02638 -0.00873 0.08783 19 A3 -0.02594 -0.05022 -0.02144 0.08912 20 A4 0.01110 0.04616 -0.00471 0.09688 21 A5 -0.11172 -0.03692 -0.00430 0.11379 22 A6 0.00699 -0.02748 -0.00209 0.12113 23 A7 0.00922 0.05034 0.00073 0.12804 24 A8 0.08488 0.02533 0.00074 0.15822 25 A9 0.01194 -0.03692 0.00288 0.16292 26 A10 0.02978 0.03499 0.00218 0.20897 27 A11 -0.05856 -0.03852 0.00220 0.21194 28 A12 -0.08427 -0.04168 0.00714 0.21513 29 A13 -0.01656 -0.02317 -0.02243 0.27605 30 A14 0.02048 -0.01352 0.00271 0.34140 31 A15 -0.01203 0.03365 0.00161 0.37130 32 A16 -0.04081 -0.02089 0.00342 0.37220 33 A17 -0.00515 0.03067 0.00046 0.37229 34 A18 0.00695 -0.01091 0.00038 0.37230 35 A19 -0.03193 -0.04308 0.00007 0.37230 36 A20 -0.04199 -0.00820 0.00000 0.37230 37 A21 -0.09250 -0.06182 0.00000 0.37230 38 A22 0.12212 0.01277 0.00000 0.37230 39 A23 0.03197 0.06658 0.00005 0.37230 40 A24 -0.00182 0.02872 0.00084 0.37254 41 A25 -0.02270 -0.03998 0.01704 0.40778 42 A26 -0.07533 -0.07349 -0.04096 0.46932 43 A27 -0.07157 0.00300 0.000001000.00000 44 A28 0.10235 0.05559 0.000001000.00000 45 A29 0.05850 0.02458 0.000001000.00000 46 A30 -0.00346 0.02645 0.000001000.00000 47 D1 0.11244 0.14906 0.000001000.00000 48 D2 0.00607 0.05220 0.000001000.00000 49 D3 0.05125 0.10730 0.000001000.00000 50 D4 0.00267 0.05325 0.000001000.00000 51 D5 -0.10370 -0.04361 0.000001000.00000 52 D6 -0.05852 0.01148 0.000001000.00000 53 D7 0.13592 0.08842 0.000001000.00000 54 D8 0.02955 -0.00843 0.000001000.00000 55 D9 0.07473 0.04666 0.000001000.00000 56 D10 0.05945 -0.00995 0.000001000.00000 57 D11 -0.00500 -0.01010 0.000001000.00000 58 D12 0.07527 -0.00206 0.000001000.00000 59 D13 0.03217 -0.01030 0.000001000.00000 60 D14 -0.03228 -0.01045 0.000001000.00000 61 D15 0.04799 -0.00241 0.000001000.00000 62 D16 -0.02674 0.00487 0.000001000.00000 63 D17 -0.09119 0.00472 0.000001000.00000 64 D18 -0.01092 0.01276 0.000001000.00000 65 D19 -0.10300 -0.08789 0.000001000.00000 66 D20 -0.20739 -0.07133 0.000001000.00000 67 D21 -0.13597 -0.06766 0.000001000.00000 68 D22 -0.12459 -0.07583 0.000001000.00000 69 D23 -0.22898 -0.05927 0.000001000.00000 70 D24 -0.15756 -0.05560 0.000001000.00000 71 D25 -0.16117 -0.07516 0.000001000.00000 72 D26 -0.26556 -0.05860 0.000001000.00000 73 D27 -0.19414 -0.05493 0.000001000.00000 74 D28 0.16021 -0.01352 0.000001000.00000 75 D29 -0.08066 -0.02273 0.000001000.00000 76 D30 0.24799 0.02129 0.000001000.00000 77 D31 0.00713 0.01208 0.000001000.00000 78 D32 0.14298 0.12805 0.000001000.00000 79 D33 0.14837 0.09929 0.000001000.00000 80 D34 0.26081 0.19322 0.000001000.00000 81 D35 0.05208 0.09235 0.000001000.00000 82 D36 0.05747 0.06358 0.000001000.00000 83 D37 0.16991 0.15752 0.000001000.00000 84 D38 -0.02966 -0.08470 0.000001000.00000 85 D39 -0.07686 -0.17236 0.000001000.00000 86 D40 0.03470 -0.08037 0.000001000.00000 87 D41 -0.27875 -0.09489 0.000001000.00000 88 D42 -0.32594 -0.18256 0.000001000.00000 89 D43 -0.21438 -0.09057 0.000001000.00000 RFO step: Lambda0=6.541841412D-02 Lambda=-8.25340228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.06593242 RMS(Int)= 0.00348131 Iteration 2 RMS(Cart)= 0.00334571 RMS(Int)= 0.00163686 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00163685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02898 0.00311 0.00000 0.00156 0.00156 2.03054 R2 2.02776 0.00239 0.00000 0.00019 0.00019 2.02795 R3 2.88303 -0.01748 0.00000 -0.08032 -0.08057 2.80246 R4 4.18960 -0.07719 0.00000 0.07839 0.07848 4.26808 R5 2.02741 0.00248 0.00000 -0.00013 -0.00013 2.02727 R6 2.02955 0.00299 0.00000 0.00220 0.00220 2.03176 R7 4.14444 -0.07743 0.00000 0.06592 0.06561 4.21005 R8 2.02909 0.00288 0.00000 0.00314 0.00314 2.03223 R9 2.58235 -0.03904 0.00000 -0.02760 -0.02732 2.55502 R10 2.70922 0.01909 0.00000 -0.02007 -0.01983 2.68939 R11 2.02891 0.00305 0.00000 0.00358 0.00358 2.03249 R12 2.72025 0.01531 0.00000 -0.04114 -0.04104 2.67921 R13 2.03333 0.00282 0.00000 0.00058 0.00058 2.03391 R14 2.03112 0.00363 0.00000 -0.00349 -0.00349 2.02763 R15 2.03218 0.00210 0.00000 -0.00330 -0.00330 2.02888 R16 2.03326 0.00353 0.00000 0.00003 0.00003 2.03329 A1 1.93563 0.00192 0.00000 0.03898 0.03271 1.96835 A2 1.87982 0.00541 0.00000 0.03826 0.03647 1.91629 A3 1.86066 -0.00984 0.00000 -0.08898 -0.08862 1.77204 A4 1.98343 0.00514 0.00000 0.06062 0.05913 2.04256 A5 1.83532 -0.00785 0.00000 -0.05212 -0.05096 1.78436 A6 1.96587 0.00406 0.00000 -0.00712 -0.00809 1.95778 A7 1.98436 0.00372 0.00000 0.06277 0.06152 2.04588 A8 1.87881 0.00540 0.00000 0.03569 0.03384 1.91265 A9 1.94530 0.00650 0.00000 -0.01009 -0.01129 1.93401 A10 1.93394 0.00252 0.00000 0.03947 0.03323 1.96718 A11 1.87502 -0.00805 0.00000 -0.06101 -0.06005 1.81497 A12 1.84163 -0.01113 0.00000 -0.07657 -0.07569 1.76595 A13 1.99961 0.00376 0.00000 0.00856 0.00883 2.00844 A14 2.02445 0.00053 0.00000 -0.01110 -0.01071 2.01374 A15 2.25388 -0.00440 0.00000 -0.00227 -0.00406 2.24982 A16 1.98928 0.00433 0.00000 0.01572 0.01649 2.00576 A17 2.25676 -0.00387 0.00000 -0.00668 -0.00832 2.24844 A18 2.02084 -0.00037 0.00000 -0.01223 -0.01155 2.00929 A19 1.92053 -0.00313 0.00000 -0.03408 -0.03485 1.88568 A20 1.91764 -0.00669 0.00000 -0.03509 -0.03447 1.88317 A21 1.81272 -0.00941 0.00000 -0.07745 -0.07586 1.73686 A22 1.90509 0.00637 0.00000 0.02187 0.01980 1.92489 A23 1.98623 0.00973 0.00000 0.08055 0.07798 2.06420 A24 1.91963 0.00183 0.00000 0.03642 0.03164 1.95127 A25 1.90687 -0.00120 0.00000 -0.02209 -0.02255 1.88432 A26 1.82278 -0.00934 0.00000 -0.09359 -0.09249 1.73029 A27 1.92064 -0.00804 0.00000 -0.02380 -0.02337 1.89727 A28 2.02197 0.00707 0.00000 0.05521 0.05165 2.07362 A29 1.87114 0.00794 0.00000 0.03991 0.03900 1.91013 A30 1.91969 0.00226 0.00000 0.03769 0.03315 1.95285 D1 2.16995 0.01034 0.00000 0.18238 0.18500 2.35495 D2 0.02073 0.00068 0.00000 0.06393 0.06389 0.08462 D3 -1.99091 0.00741 0.00000 0.14047 0.14136 -1.84955 D4 0.01845 0.00048 0.00000 0.06387 0.06394 0.08239 D5 -2.13076 -0.00918 0.00000 -0.05458 -0.05717 -2.18793 D6 2.14078 -0.00245 0.00000 0.02196 0.02030 2.16108 D7 -2.06647 0.00404 0.00000 0.09344 0.09460 -1.97187 D8 2.06750 -0.00562 0.00000 -0.02500 -0.02651 2.04099 D9 0.05586 0.00111 0.00000 0.05153 0.05096 0.10682 D10 2.52494 0.00542 0.00000 0.00415 0.00379 2.52873 D11 0.35146 0.00325 0.00000 0.00666 0.00572 0.35718 D12 -1.70829 0.00965 0.00000 0.02562 0.02439 -1.68390 D13 -1.70208 -0.00072 0.00000 -0.01761 -0.01642 -1.71850 D14 2.40763 -0.00289 0.00000 -0.01510 -0.01450 2.39313 D15 0.34788 0.00351 0.00000 0.00386 0.00417 0.35205 D16 0.46686 0.00275 0.00000 0.01754 0.01716 0.48402 D17 -1.70662 0.00058 0.00000 0.02005 0.01909 -1.68753 D18 2.51681 0.00698 0.00000 0.03901 0.03776 2.55457 D19 -0.56594 -0.00320 0.00000 -0.09994 -0.09967 -0.66560 D20 -2.66402 -0.00488 0.00000 -0.08332 -0.08264 -2.74666 D21 1.56638 0.00118 0.00000 -0.06763 -0.06721 1.49917 D22 1.61868 0.00014 0.00000 -0.07025 -0.07125 1.54743 D23 -0.47940 -0.00153 0.00000 -0.05363 -0.05422 -0.53362 D24 -2.53219 0.00452 0.00000 -0.03794 -0.03879 -2.57098 D25 -2.60036 -0.00647 0.00000 -0.09295 -0.09241 -2.69278 D26 1.58474 -0.00815 0.00000 -0.07633 -0.07539 1.50935 D27 -0.46805 -0.00209 0.00000 -0.06064 -0.05996 -0.52800 D28 0.09820 -0.00227 0.00000 -0.02110 -0.02140 0.07679 D29 3.03601 -0.00165 0.00000 -0.04178 -0.04223 2.99378 D30 -2.92785 -0.00113 0.00000 0.03246 0.03241 -2.89544 D31 0.00996 -0.00051 0.00000 0.01177 0.01158 0.02154 D32 -2.38091 0.00088 0.00000 0.13236 0.13125 -2.24967 D33 -0.27526 -0.00529 0.00000 0.08179 0.08002 -0.19523 D34 1.87632 0.00876 0.00000 0.20247 0.20464 2.08096 D35 0.64376 -0.00010 0.00000 0.07925 0.07838 0.72214 D36 2.74942 -0.00626 0.00000 0.02868 0.02716 2.77657 D37 -1.38219 0.00778 0.00000 0.14936 0.15177 -1.23041 D38 -0.62018 0.00038 0.00000 -0.07173 -0.07148 -0.69166 D39 1.43167 -0.00793 0.00000 -0.17245 -0.17475 1.25692 D40 -2.70107 0.00609 0.00000 -0.05406 -0.05291 -2.75398 D41 2.31458 0.00145 0.00000 -0.09002 -0.08963 2.22495 D42 -1.91675 -0.00686 0.00000 -0.19074 -0.19290 -2.10966 D43 0.23369 0.00716 0.00000 -0.07235 -0.07106 0.16263 Item Value Threshold Converged? Maximum Force 0.077431 0.000450 NO RMS Force 0.013699 0.000300 NO Maximum Displacement 0.260019 0.001800 NO RMS Displacement 0.066086 0.001200 NO Predicted change in Energy=-9.076325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326907 0.799450 1.955254 2 1 0 2.999958 -0.033650 2.042060 3 1 0 2.778615 1.730025 2.240956 4 6 0 1.025903 0.461430 2.581684 5 1 0 0.581515 1.200816 3.219416 6 1 0 1.091046 -0.504699 3.048931 7 6 0 -0.322522 1.013507 -0.031666 8 1 0 -1.192991 1.568770 -0.332453 9 6 0 0.838790 1.421074 -0.591406 10 1 0 0.760508 2.296781 -1.210932 11 6 0 -0.526713 0.086389 1.028592 12 1 0 -1.491020 0.242593 1.480401 13 1 0 -0.339589 -0.952823 0.838052 14 6 0 2.162764 1.015496 -0.286959 15 1 0 2.482301 0.032357 -0.576839 16 1 0 2.853352 1.773867 -0.612029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074517 0.000000 3 H 1.073143 1.788603 0.000000 4 C 1.482998 2.105515 2.190304 0.000000 5 H 2.192166 2.959550 2.462660 1.072788 0.000000 6 H 2.103398 2.208986 2.914568 1.075159 1.788146 7 C 3.318606 4.054103 3.910916 2.992096 3.379631 8 H 4.267920 5.078078 4.735197 3.826472 3.987485 9 C 3.014364 3.704323 3.446832 3.320306 3.825843 10 H 3.836710 4.585630 4.038502 4.221717 4.567403 11 C 3.083878 3.671366 3.885429 2.227861 2.696262 12 H 3.887434 4.534386 4.584832 2.756014 2.870151 13 H 3.380651 3.667027 4.346149 2.627724 3.340283 14 C 2.258571 2.688109 2.698181 3.135053 3.850890 15 H 2.650298 2.670385 3.303006 3.504493 4.403389 16 H 2.795993 3.214466 2.854300 3.906643 4.491057 6 7 8 9 10 6 H 0.000000 7 C 3.713920 0.000000 8 H 4.577101 1.075410 0.000000 9 C 4.126050 1.352060 2.053535 0.000000 10 H 5.109206 2.051930 2.262274 1.075548 0.000000 11 C 2.654863 1.423161 2.119864 2.504072 3.399742 12 H 3.112201 2.060593 2.265835 3.333050 4.065999 13 H 2.671239 2.150152 2.908059 3.011199 3.996058 14 C 3.819389 2.498364 3.401363 1.417776 2.112283 15 H 3.920488 3.021076 3.990997 2.151715 2.914492 16 H 4.658348 3.316797 4.061172 2.045323 2.238776 11 12 13 14 15 11 C 0.000000 12 H 1.076300 0.000000 13 H 1.072978 1.779727 0.000000 14 C 3.134836 4.131716 3.376640 0.000000 15 H 3.410937 4.479255 3.306896 1.073637 0.000000 16 H 4.118744 5.059311 4.442121 1.075969 1.780947 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 1.588600 -0.799632 -0.115246 2 1 0 2.123454 -1.132134 0.755364 3 1 0 1.851562 -1.348414 -0.999173 4 6 0 1.638691 0.680050 -0.200767 5 1 0 1.858154 1.109030 -1.159248 6 1 0 2.269028 1.065103 0.580499 7 6 0 -1.352751 0.736034 -0.172909 8 1 0 -2.106345 1.239245 -0.752030 9 6 0 -1.418973 -0.614207 -0.195937 10 1 0 -2.170775 -1.020017 -0.849324 11 6 0 -0.326920 1.571783 0.351096 12 1 0 -0.381497 2.551528 -0.091106 13 1 0 -0.206393 1.621463 1.416125 14 6 0 -0.494250 -1.558402 0.317356 15 1 0 -0.414361 -1.678702 1.381237 16 1 0 -0.629208 -2.500863 -0.183904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1361828 3.3217096 2.0300158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9575613816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001138 -0.000340 0.005940 Ang= 0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723459. 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) = -231.557877056 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0039 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 -0.024658270 -0.004758054 -0.034596325 2 1 0.006417221 0.002139069 -0.010020805 3 1 -0.002390457 0.004509283 -0.007617856 4 6 -0.008414794 -0.005898133 -0.044535176 5 1 -0.005749738 0.003213676 -0.006022285 6 1 -0.012129863 -0.003262264 -0.001942440 7 6 0.010744232 0.011881921 -0.011818749 8 1 -0.000696120 0.003879128 0.003395061 9 6 -0.022381339 0.003130668 0.007996362 10 1 -0.000311328 0.001154619 -0.001314398 11 6 0.027652633 0.004226266 0.032840615 12 1 0.000953159 -0.005619935 0.008246247 13 1 0.011173396 -0.001675448 0.006235680 14 6 0.010378683 -0.003710826 0.042032972 15 1 -0.001068992 -0.005452764 0.011359116 16 1 0.010481575 -0.003757207 0.005761983 ------------------------------------------------------------------- Cartesian Forces: Max 0.044535176 RMS 0.014232154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060905208 RMS 0.010378113 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.04476 0.00661 0.01003 0.01560 0.01899 Eigenvalues --- 0.02309 0.02794 0.03383 0.04280 0.04683 Eigenvalues --- 0.04770 0.05270 0.06033 0.06293 0.07360 Eigenvalues --- 0.07519 0.08216 0.08344 0.08600 0.09333 Eigenvalues --- 0.11106 0.11910 0.12729 0.15744 0.16257 Eigenvalues --- 0.20765 0.20888 0.21417 0.27539 0.34079 Eigenvalues --- 0.37120 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37254 Eigenvalues --- 0.40738 0.472371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 D39 1 0.57081 0.55528 0.20143 -0.18765 -0.18713 D37 D1 D32 D33 R3 1 0.18455 0.11791 0.11525 0.09898 -0.09893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00741 -0.00340 -0.05641 -0.04476 2 R2 0.00516 -0.00367 0.02505 0.00661 3 R3 -0.09870 -0.09893 -0.00810 0.01003 4 R4 -0.01183 0.57081 0.00484 0.01560 5 R5 0.00457 -0.00408 -0.01388 0.01899 6 R6 0.00847 -0.00267 0.02726 0.02309 7 R7 -0.02164 0.55528 0.01426 0.02794 8 R8 0.00888 0.00121 0.01839 0.03383 9 R9 -0.08090 0.05971 -0.01054 0.04280 10 R10 0.05683 -0.04521 0.01139 0.04683 11 R11 0.00911 0.00064 -0.03585 0.04770 12 R12 0.05688 -0.02966 0.00101 0.05270 13 R13 0.01034 -0.00068 0.01991 0.06033 14 R14 0.00489 -0.00343 0.00788 0.06293 15 R15 0.00597 -0.00273 0.00730 0.07360 16 R16 0.00980 0.00055 0.02885 0.07519 17 A1 0.03404 0.02433 -0.00678 0.08216 18 A2 0.07353 0.02571 -0.00140 0.08344 19 A3 -0.08253 -0.03532 0.01655 0.08600 20 A4 0.04902 0.03542 -0.00606 0.09333 21 A5 -0.10555 -0.04467 -0.00385 0.11106 22 A6 -0.00160 -0.02248 -0.00153 0.11910 23 A7 0.04456 0.03684 0.00059 0.12729 24 A8 0.07902 0.02652 0.00113 0.15744 25 A9 -0.00300 -0.03189 0.00359 0.16257 26 A10 0.03253 0.02412 0.00091 0.20765 27 A11 -0.07628 -0.03366 0.00175 0.20888 28 A12 -0.11134 -0.03965 0.00470 0.21417 29 A13 0.00785 -0.02341 -0.02086 0.27539 30 A14 0.00957 -0.00149 0.00695 0.34079 31 A15 -0.02864 0.02301 0.00032 0.37120 32 A16 -0.00111 -0.02827 0.00159 0.37221 33 A17 -0.02140 0.02489 0.00014 0.37230 34 A18 -0.00165 0.00399 -0.00020 0.37230 35 A19 -0.04453 -0.04808 0.00000 0.37230 36 A20 -0.05356 0.00067 0.00000 0.37230 37 A21 -0.10718 -0.06597 0.00000 0.37230 38 A22 0.08454 0.01996 0.00003 0.37230 39 A23 0.06700 0.05590 -0.00039 0.37231 40 A24 0.01584 0.01987 0.00052 0.37254 41 A25 -0.03385 -0.05145 0.01595 0.40738 42 A26 -0.11065 -0.07259 -0.01348 0.47237 43 A27 -0.06013 0.00426 0.000001000.00000 44 A28 0.08979 0.05811 0.000001000.00000 45 A29 0.06380 0.02786 0.000001000.00000 46 A30 0.01512 0.01585 0.000001000.00000 47 D1 0.18226 0.11791 0.000001000.00000 48 D2 0.01866 0.02436 0.000001000.00000 49 D3 0.11009 0.07400 0.000001000.00000 50 D4 0.01748 0.02591 0.000001000.00000 51 D5 -0.14612 -0.06765 0.000001000.00000 52 D6 -0.05468 -0.01801 0.000001000.00000 53 D7 0.12429 0.07766 0.000001000.00000 54 D8 -0.03931 -0.01589 0.000001000.00000 55 D9 0.05213 0.03375 0.000001000.00000 56 D10 0.07989 0.01599 0.000001000.00000 57 D11 0.04814 0.00827 0.000001000.00000 58 D12 0.10358 0.02263 0.000001000.00000 59 D13 0.05250 0.01496 0.000001000.00000 60 D14 0.02076 0.00723 0.000001000.00000 61 D15 0.07620 0.02159 0.000001000.00000 62 D16 0.04133 0.01575 0.000001000.00000 63 D17 0.00959 0.00803 0.000001000.00000 64 D18 0.06503 0.02239 0.000001000.00000 65 D19 -0.13398 -0.08902 0.000001000.00000 66 D20 -0.18013 -0.08655 0.000001000.00000 67 D21 -0.13111 -0.07937 0.000001000.00000 68 D22 -0.13163 -0.08516 0.000001000.00000 69 D23 -0.17779 -0.08268 0.000001000.00000 70 D24 -0.12876 -0.07551 0.000001000.00000 71 D25 -0.16526 -0.08576 0.000001000.00000 72 D26 -0.21141 -0.08329 0.000001000.00000 73 D27 -0.16239 -0.07611 0.000001000.00000 74 D28 0.05257 -0.01058 0.000001000.00000 75 D29 -0.08325 -0.00768 0.000001000.00000 76 D30 0.13537 0.00451 0.000001000.00000 77 D31 -0.00045 0.00741 0.000001000.00000 78 D32 0.19269 0.11525 0.000001000.00000 79 D33 0.14944 0.09898 0.000001000.00000 80 D34 0.32236 0.20143 0.000001000.00000 81 D35 0.10952 0.09837 0.000001000.00000 82 D36 0.06627 0.08210 0.000001000.00000 83 D37 0.23919 0.18455 0.000001000.00000 84 D38 -0.08746 -0.09051 0.000001000.00000 85 D39 -0.20193 -0.18713 0.000001000.00000 86 D40 -0.03153 -0.08160 0.000001000.00000 87 D41 -0.22345 -0.09104 0.000001000.00000 88 D42 -0.33793 -0.18765 0.000001000.00000 89 D43 -0.16752 -0.08213 0.000001000.00000 RFO step: Lambda0=3.830253003D-02 Lambda=-5.84989290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.08105087 RMS(Int)= 0.00624215 Iteration 2 RMS(Cart)= 0.00602881 RMS(Int)= 0.00205601 Iteration 3 RMS(Cart)= 0.00004230 RMS(Int)= 0.00205551 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00205551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03054 0.00155 0.00000 0.00055 0.00055 2.03110 R2 2.02795 0.00088 0.00000 -0.00192 -0.00192 2.02603 R3 2.80246 -0.01667 0.00000 -0.11597 -0.11593 2.68653 R4 4.26808 -0.06091 0.00000 0.05239 0.05269 4.32077 R5 2.02727 0.00102 0.00000 -0.00170 -0.00170 2.02558 R6 2.03176 0.00135 0.00000 0.00024 0.00024 2.03199 R7 4.21005 -0.06069 0.00000 0.04192 0.04158 4.25163 R8 2.03223 0.00162 0.00000 0.00152 0.00152 2.03375 R9 2.55502 -0.01131 0.00000 0.02504 0.02505 2.58008 R10 2.68939 0.01021 0.00000 -0.02359 -0.02343 2.66595 R11 2.03249 0.00172 0.00000 0.00239 0.00239 2.03488 R12 2.67921 0.01455 0.00000 -0.00926 -0.00942 2.66979 R13 2.03391 0.00179 0.00000 0.00117 0.00117 2.03508 R14 2.02763 0.00246 0.00000 -0.00067 -0.00067 2.02696 R15 2.02888 0.00161 0.00000 -0.00072 -0.00072 2.02816 R16 2.03329 0.00234 0.00000 0.00177 0.00177 2.03505 A1 1.96835 0.00053 0.00000 0.02501 0.01873 1.98707 A2 1.91629 0.00328 0.00000 0.03782 0.03681 1.95311 A3 1.77204 -0.00765 0.00000 -0.06864 -0.06800 1.70403 A4 2.04256 0.00347 0.00000 0.05054 0.04872 2.09128 A5 1.78436 -0.00674 0.00000 -0.07084 -0.06889 1.71547 A6 1.95778 0.00505 0.00000 0.00055 -0.00115 1.95663 A7 2.04588 0.00223 0.00000 0.04707 0.04593 2.09181 A8 1.91265 0.00363 0.00000 0.04007 0.03835 1.95100 A9 1.93401 0.00660 0.00000 -0.00480 -0.00703 1.92698 A10 1.96718 0.00097 0.00000 0.02605 0.02003 1.98721 A11 1.81497 -0.00640 0.00000 -0.05468 -0.05337 1.76159 A12 1.76595 -0.00897 0.00000 -0.07966 -0.07798 1.68797 A13 2.00844 0.00306 0.00000 0.00940 0.01051 2.01895 A14 2.01374 0.00181 0.00000 0.01025 0.01154 2.02528 A15 2.24982 -0.00511 0.00000 -0.02420 -0.02721 2.22261 A16 2.00576 0.00219 0.00000 0.00273 0.00427 2.01004 A17 2.24844 -0.00435 0.00000 -0.01906 -0.02224 2.22621 A18 2.00929 0.00209 0.00000 0.01411 0.01555 2.02484 A19 1.88568 -0.00221 0.00000 -0.04357 -0.04539 1.84029 A20 1.88317 -0.00389 0.00000 -0.02065 -0.01841 1.86476 A21 1.73686 -0.00735 0.00000 -0.09094 -0.08883 1.64802 A22 1.92489 0.00412 0.00000 0.03588 0.03376 1.95865 A23 2.06420 0.00638 0.00000 0.06657 0.06180 2.12600 A24 1.95127 0.00049 0.00000 0.02679 0.02149 1.97276 A25 1.88432 -0.00235 0.00000 -0.04130 -0.04222 1.84210 A26 1.73029 -0.00739 0.00000 -0.10045 -0.09823 1.63206 A27 1.89727 -0.00478 0.00000 -0.02179 -0.02010 1.87717 A28 2.07362 0.00566 0.00000 0.06525 0.05921 2.13283 A29 1.91013 0.00580 0.00000 0.04654 0.04460 1.95473 A30 1.95285 0.00040 0.00000 0.02504 0.01897 1.97182 D1 2.35495 0.00691 0.00000 0.14489 0.14715 2.50210 D2 0.08462 -0.00001 0.00000 0.02621 0.02603 0.11065 D3 -1.84955 0.00525 0.00000 0.10195 0.10246 -1.74708 D4 0.08239 -0.00016 0.00000 0.02648 0.02645 0.10884 D5 -2.18793 -0.00708 0.00000 -0.09220 -0.09467 -2.28261 D6 2.16108 -0.00183 0.00000 -0.01645 -0.01824 2.14284 D7 -1.97187 0.00234 0.00000 0.08404 0.08506 -1.88681 D8 2.04099 -0.00458 0.00000 -0.03464 -0.03606 2.00493 D9 0.10682 0.00068 0.00000 0.04111 0.04037 0.14720 D10 2.52873 0.00503 0.00000 0.05491 0.05443 2.58316 D11 0.35718 0.00332 0.00000 0.04890 0.04716 0.40434 D12 -1.68390 0.00797 0.00000 0.07508 0.07340 -1.61050 D13 -1.71850 0.00068 0.00000 0.03429 0.03577 -1.68273 D14 2.39313 -0.00102 0.00000 0.02828 0.02850 2.42163 D15 0.35205 0.00362 0.00000 0.05446 0.05474 0.40679 D16 0.48402 0.00330 0.00000 0.04922 0.04955 0.53357 D17 -1.68753 0.00160 0.00000 0.04321 0.04228 -1.64525 D18 2.55457 0.00624 0.00000 0.06939 0.06852 2.62309 D19 -0.66560 -0.00359 0.00000 -0.12406 -0.12456 -0.79016 D20 -2.74666 -0.00511 0.00000 -0.13117 -0.13048 -2.87714 D21 1.49917 -0.00101 0.00000 -0.11304 -0.11219 1.38698 D22 1.54743 -0.00117 0.00000 -0.10543 -0.10724 1.44020 D23 -0.53362 -0.00268 0.00000 -0.11254 -0.11316 -0.64679 D24 -2.57098 0.00142 0.00000 -0.09441 -0.09487 -2.66585 D25 -2.69278 -0.00577 0.00000 -0.12650 -0.12656 -2.81933 D26 1.50935 -0.00729 0.00000 -0.13361 -0.13248 1.37687 D27 -0.52800 -0.00319 0.00000 -0.11549 -0.11419 -0.64220 D28 0.07679 -0.00180 0.00000 -0.01583 -0.01616 0.06063 D29 2.99378 -0.00180 0.00000 -0.02609 -0.02675 2.96703 D30 -2.89544 -0.00028 0.00000 0.01686 0.01690 -2.87854 D31 0.02154 -0.00028 0.00000 0.00660 0.00631 0.02785 D32 -2.24967 0.00073 0.00000 0.13767 0.13606 -2.11360 D33 -0.19523 -0.00295 0.00000 0.10730 0.10531 -0.08992 D34 2.08096 0.00800 0.00000 0.24628 0.24908 2.33004 D35 0.72214 -0.00070 0.00000 0.10482 0.10280 0.82494 D36 2.77657 -0.00437 0.00000 0.07445 0.07205 2.84862 D37 -1.23041 0.00658 0.00000 0.21343 0.21582 -1.01460 D38 -0.69166 0.00078 0.00000 -0.09439 -0.09311 -0.78476 D39 1.25692 -0.00711 0.00000 -0.21516 -0.21791 1.03901 D40 -2.75398 0.00463 0.00000 -0.07050 -0.06836 -2.82234 D41 2.22495 0.00079 0.00000 -0.10589 -0.10502 2.11993 D42 -2.10966 -0.00711 0.00000 -0.22666 -0.22983 -2.33948 D43 0.16263 0.00464 0.00000 -0.08200 -0.08027 0.08235 Item Value Threshold Converged? Maximum Force 0.060905 0.000450 NO RMS Force 0.010378 0.000300 NO Maximum Displacement 0.340644 0.001800 NO RMS Displacement 0.084365 0.001200 NO Predicted change in Energy=-1.427506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291237 0.802478 1.963373 2 1 0 2.957595 -0.040161 1.997193 3 1 0 2.769579 1.741616 2.160013 4 6 0 1.035293 0.509796 2.561737 5 1 0 0.523906 1.264701 3.125252 6 1 0 1.031813 -0.458758 3.028779 7 6 0 -0.332365 1.039652 -0.005558 8 1 0 -1.195551 1.648412 -0.211853 9 6 0 0.837759 1.462410 -0.567854 10 1 0 0.776685 2.391988 -1.107925 11 6 0 -0.497361 0.045310 0.981512 12 1 0 -1.462099 0.099548 1.457001 13 1 0 -0.159328 -0.961585 0.831796 14 6 0 2.140342 0.979288 -0.311232 15 1 0 2.412746 -0.045816 -0.475038 16 1 0 2.898572 1.672499 -0.634138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074810 0.000000 3 H 1.072128 1.799052 0.000000 4 C 1.421653 2.077596 2.164835 0.000000 5 H 2.164965 2.982955 2.490418 1.071890 0.000000 6 H 2.076525 2.224416 2.935342 1.075284 1.799330 7 C 3.288803 4.000105 3.847663 2.956729 3.253586 8 H 4.195820 4.997978 4.621330 3.737100 3.773597 9 C 2.992527 3.651149 3.354272 3.277321 3.711688 10 H 3.775351 4.507047 3.882528 4.132305 4.387990 11 C 3.051824 3.602171 3.865128 2.249864 2.669367 12 H 3.852019 4.454775 4.593225 2.761469 2.843389 13 H 3.224539 3.452880 4.201185 2.566082 3.268501 14 C 2.286451 2.652547 2.661603 3.113761 3.808378 15 H 2.584612 2.531565 3.204019 3.380546 4.271682 16 H 2.805861 3.140158 2.797981 3.877797 4.465239 6 7 8 9 10 6 H 0.000000 7 C 3.648756 0.000000 8 H 4.461279 1.076214 0.000000 9 C 4.082194 1.365317 2.072603 0.000000 10 H 5.030324 2.067369 2.290320 1.076811 0.000000 11 C 2.604565 1.410761 2.116961 2.488223 3.390551 12 H 3.000298 2.073445 2.292401 3.353622 4.104422 13 H 2.549194 2.176247 2.995838 2.971355 3.985610 14 C 3.801642 2.492260 3.403789 1.412793 2.118962 15 H 3.788698 2.989028 3.994932 2.182646 3.003353 16 H 4.630768 3.351800 4.115914 2.072554 2.290097 11 12 13 14 15 11 C 0.000000 12 H 1.076917 0.000000 13 H 1.072622 1.792790 0.000000 14 C 3.082365 4.108305 3.219003 0.000000 15 H 3.255544 4.332244 3.026882 1.073255 0.000000 16 H 4.097613 5.085518 4.293962 1.076904 1.792748 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 1.585919 -0.763466 -0.128888 2 1 0 2.077531 -1.106011 0.763411 3 1 0 1.778091 -1.371847 -0.990515 4 6 0 1.619077 0.653282 -0.242130 5 1 0 1.736327 1.108946 -1.205235 6 1 0 2.222227 1.101093 0.527228 7 6 0 -1.335911 0.744630 -0.198036 8 1 0 -2.017606 1.260661 -0.851673 9 6 0 -1.401322 -0.618694 -0.232074 10 1 0 -2.088852 -1.026277 -0.953670 11 6 0 -0.342749 1.538792 0.412850 12 1 0 -0.359721 2.555759 0.058954 13 1 0 -0.122562 1.462441 1.459849 14 6 0 -0.508448 -1.538688 0.361533 15 1 0 -0.325674 -1.557342 1.418945 16 1 0 -0.599163 -2.522562 -0.066820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1839122 3.3575493 2.0900367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5022635617 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= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000445 -0.001872 -0.000767 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723556. 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) = -231.572396848 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0034 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 -0.009257261 -0.004397567 -0.018733181 2 1 0.005753988 0.002978957 -0.008332450 3 1 -0.003395287 0.004004808 -0.007973849 4 6 -0.005284960 -0.007682510 -0.021554905 5 1 -0.004111097 0.002638290 -0.005991773 6 1 -0.011793295 -0.002046893 -0.002503827 7 6 0.003094530 -0.002402238 0.001226674 8 1 0.000934424 0.003134325 0.004461004 9 6 0.002936785 -0.002691398 0.005224649 10 1 0.001320947 0.001011713 0.001567198 11 6 0.012683074 0.010796074 0.010641824 12 1 0.001514231 -0.005704145 0.005195549 13 1 0.010812080 0.002537667 0.003833855 14 6 -0.006699484 0.004887502 0.019032303 15 1 -0.004775935 -0.002777579 0.010605700 16 1 0.006267260 -0.004287004 0.003301230 ------------------------------------------------------------------- Cartesian Forces: Max 0.021554905 RMS 0.007566819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038138101 RMS 0.006624127 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.05251 0.00888 0.01209 0.01593 0.01983 Eigenvalues --- 0.02578 0.02866 0.03619 0.03938 0.04116 Eigenvalues --- 0.04724 0.05349 0.06007 0.06246 0.07102 Eigenvalues --- 0.07734 0.08079 0.08287 0.08528 0.09074 Eigenvalues --- 0.10733 0.11675 0.12596 0.15673 0.16214 Eigenvalues --- 0.20487 0.20555 0.21267 0.27541 0.33950 Eigenvalues --- 0.37112 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37254 Eigenvalues --- 0.40839 0.472031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D39 D42 1 0.56065 0.54513 0.21275 -0.20644 -0.20222 D37 D1 D5 D32 R3 1 0.19863 0.14487 -0.10918 0.10300 -0.09631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00435 -0.00263 -0.02777 -0.05251 2 R2 0.00192 -0.00331 0.00917 0.00888 3 R3 -0.10949 -0.09631 0.00445 0.01209 4 R4 -0.09014 0.56065 0.00150 0.01593 5 R5 0.00171 -0.00356 -0.00273 0.01983 6 R6 0.00477 -0.00206 0.01467 0.02578 7 R7 -0.09398 0.54513 0.01758 0.02866 8 R8 0.00561 0.00076 0.01736 0.03619 9 R9 -0.03813 0.05711 -0.02585 0.03938 10 R10 0.03778 -0.06515 -0.02668 0.04116 11 R11 0.00615 -0.00034 0.00148 0.04724 12 R12 0.05377 -0.06203 0.01429 0.05349 13 R13 0.00625 -0.00056 -0.00869 0.06007 14 R14 0.00237 -0.00445 -0.00897 0.06246 15 R15 0.00294 -0.00449 0.00341 0.07102 16 R16 0.00624 0.00025 0.01692 0.07734 17 A1 0.01658 0.01751 0.00122 0.08079 18 A2 0.05931 0.03742 0.00429 0.08287 19 A3 -0.06742 -0.05196 0.00046 0.08528 20 A4 0.04000 0.04033 -0.00552 0.09074 21 A5 -0.09770 -0.05672 -0.00250 0.10733 22 A6 0.00051 -0.02577 -0.00068 0.11675 23 A7 0.02846 0.03913 0.00044 0.12596 24 A8 0.07121 0.04075 0.00011 0.15673 25 A9 -0.00409 -0.03385 0.00207 0.16214 26 A10 0.01639 0.01772 0.00225 0.20487 27 A11 -0.05965 -0.04676 0.00041 0.20555 28 A12 -0.10250 -0.05671 0.00285 0.21267 29 A13 0.02326 -0.02278 -0.00460 0.27541 30 A14 0.02479 -0.00419 -0.00200 0.33950 31 A15 -0.05701 0.02517 0.00390 0.37112 32 A16 0.01028 -0.02202 0.00011 0.37222 33 A17 -0.03988 0.02428 0.00021 0.37230 34 A18 0.01493 -0.00083 -0.00028 0.37230 35 A19 -0.04603 -0.05094 -0.00004 0.37230 36 A20 -0.03981 -0.00599 0.00000 0.37230 37 A21 -0.09450 -0.07681 0.00000 0.37230 38 A22 0.07115 0.02536 -0.00043 0.37230 39 A23 0.04304 0.05222 0.00100 0.37232 40 A24 0.00820 0.01658 0.00048 0.37254 41 A25 -0.04457 -0.05107 -0.00603 0.40839 42 A26 -0.09649 -0.08577 -0.00086 0.47203 43 A27 -0.04490 -0.00011 0.000001000.00000 44 A28 0.06733 0.04972 0.000001000.00000 45 A29 0.05585 0.03217 0.000001000.00000 46 A30 0.00365 0.01407 0.000001000.00000 47 D1 0.11903 0.14487 0.000001000.00000 48 D2 -0.03297 0.01653 0.000001000.00000 49 D3 0.05511 0.08121 0.000001000.00000 50 D4 -0.03264 0.01916 0.000001000.00000 51 D5 -0.18465 -0.10918 0.000001000.00000 52 D6 -0.09656 -0.04449 0.000001000.00000 53 D7 0.07074 0.08832 0.000001000.00000 54 D8 -0.08126 -0.04002 0.000001000.00000 55 D9 0.00682 0.02466 0.000001000.00000 56 D10 0.13587 0.01615 0.000001000.00000 57 D11 0.11247 0.00928 0.000001000.00000 58 D12 0.15498 0.02678 0.000001000.00000 59 D13 0.11646 0.01015 0.000001000.00000 60 D14 0.09306 0.00327 0.000001000.00000 61 D15 0.13558 0.02077 0.000001000.00000 62 D16 0.10371 0.01028 0.000001000.00000 63 D17 0.08030 0.00340 0.000001000.00000 64 D18 0.12282 0.02090 0.000001000.00000 65 D19 -0.12816 -0.07187 0.000001000.00000 66 D20 -0.16752 -0.07249 0.000001000.00000 67 D21 -0.13183 -0.06018 0.000001000.00000 68 D22 -0.13341 -0.07227 0.000001000.00000 69 D23 -0.17277 -0.07288 0.000001000.00000 70 D24 -0.13708 -0.06057 0.000001000.00000 71 D25 -0.15761 -0.07973 0.000001000.00000 72 D26 -0.19698 -0.08034 0.000001000.00000 73 D27 -0.16129 -0.06803 0.000001000.00000 74 D28 0.00710 -0.01399 0.000001000.00000 75 D29 -0.06690 -0.00742 0.000001000.00000 76 D30 0.05801 -0.00176 0.000001000.00000 77 D31 -0.01599 0.00482 0.000001000.00000 78 D32 0.17995 0.10300 0.000001000.00000 79 D33 0.14137 0.07870 0.000001000.00000 80 D34 0.31269 0.21275 0.000001000.00000 81 D35 0.12869 0.08889 0.000001000.00000 82 D36 0.09010 0.06459 0.000001000.00000 83 D37 0.26142 0.19863 0.000001000.00000 84 D38 -0.10445 -0.08347 0.000001000.00000 85 D39 -0.22836 -0.20644 0.000001000.00000 86 D40 -0.05314 -0.06965 0.000001000.00000 87 D41 -0.17960 -0.07925 0.000001000.00000 88 D42 -0.30351 -0.20222 0.000001000.00000 89 D43 -0.12829 -0.06543 0.000001000.00000 RFO step: Lambda0=1.196573281D-02 Lambda=-3.87959914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.08127545 RMS(Int)= 0.00417586 Iteration 2 RMS(Cart)= 0.00376651 RMS(Int)= 0.00211726 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00211723 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00211723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00097 0.00000 0.00163 0.00163 2.03272 R2 2.02603 0.00053 0.00000 -0.00092 -0.00092 2.02510 R3 2.68653 -0.00498 0.00000 -0.06604 -0.06623 2.62030 R4 4.32077 -0.03814 0.00000 -0.04168 -0.04166 4.27910 R5 2.02558 0.00067 0.00000 -0.00039 -0.00039 2.02519 R6 2.03199 0.00079 0.00000 0.00092 0.00092 2.03291 R7 4.25163 -0.03785 0.00000 -0.04608 -0.04625 4.20538 R8 2.03375 0.00017 0.00000 -0.00137 -0.00137 2.03238 R9 2.58008 -0.00421 0.00000 0.01712 0.01733 2.59740 R10 2.66595 -0.00552 0.00000 -0.05967 -0.05954 2.60642 R11 2.03488 0.00001 0.00000 -0.00144 -0.00144 2.03344 R12 2.66979 -0.00833 0.00000 -0.07765 -0.07755 2.59224 R13 2.03508 0.00065 0.00000 0.00012 0.00012 2.03520 R14 2.02696 0.00049 0.00000 -0.00338 -0.00338 2.02358 R15 2.02816 -0.00018 0.00000 -0.00445 -0.00445 2.02371 R16 2.03505 0.00066 0.00000 -0.00065 -0.00065 2.03440 A1 1.98707 -0.00078 0.00000 0.01375 0.00515 1.99222 A2 1.95311 0.00363 0.00000 0.04920 0.04633 1.99943 A3 1.70403 -0.00532 0.00000 -0.08494 -0.08346 1.62058 A4 2.09128 0.00327 0.00000 0.05425 0.05091 2.14219 A5 1.71547 -0.00489 0.00000 -0.07901 -0.07672 1.63875 A6 1.95663 0.00106 0.00000 -0.00523 -0.00606 1.95057 A7 2.09181 0.00187 0.00000 0.04468 0.04156 2.13337 A8 1.95100 0.00463 0.00000 0.05813 0.05492 2.00592 A9 1.92698 0.00177 0.00000 -0.00827 -0.00911 1.91787 A10 1.98721 -0.00053 0.00000 0.01502 0.00659 1.99380 A11 1.76159 -0.00380 0.00000 -0.06549 -0.06370 1.69790 A12 1.68797 -0.00688 0.00000 -0.09562 -0.09368 1.59429 A13 2.01895 0.00174 0.00000 0.00994 0.01060 2.02955 A14 2.02528 0.00020 0.00000 0.00287 0.00359 2.02887 A15 2.22261 -0.00212 0.00000 -0.01780 -0.01968 2.20294 A16 2.01004 0.00244 0.00000 0.01609 0.01688 2.02691 A17 2.22621 -0.00204 0.00000 -0.01902 -0.02082 2.20538 A18 2.02484 -0.00047 0.00000 0.00001 0.00084 2.02568 A19 1.84029 -0.00098 0.00000 -0.03333 -0.03396 1.80633 A20 1.86476 -0.00316 0.00000 -0.02914 -0.02760 1.83716 A21 1.64802 -0.00509 0.00000 -0.08941 -0.08806 1.55997 A22 1.95865 0.00332 0.00000 0.03994 0.03774 1.99639 A23 2.12600 0.00244 0.00000 0.04271 0.03754 2.16354 A24 1.97276 0.00045 0.00000 0.02198 0.01681 1.98957 A25 1.84210 0.00017 0.00000 -0.02409 -0.02450 1.81761 A26 1.63206 -0.00571 0.00000 -0.10162 -0.10083 1.53123 A27 1.87717 -0.00348 0.00000 -0.02456 -0.02331 1.85386 A28 2.13283 0.00201 0.00000 0.03423 0.02888 2.16172 A29 1.95473 0.00315 0.00000 0.04294 0.04118 1.99591 A30 1.97182 0.00084 0.00000 0.02563 0.02054 1.99236 D1 2.50210 0.00673 0.00000 0.15977 0.16237 2.66447 D2 0.11065 -0.00053 0.00000 0.00717 0.00703 0.11768 D3 -1.74708 0.00439 0.00000 0.09590 0.09701 -1.65007 D4 0.10884 -0.00055 0.00000 0.00851 0.00844 0.11728 D5 -2.28261 -0.00781 0.00000 -0.14409 -0.14691 -2.42951 D6 2.14284 -0.00289 0.00000 -0.05536 -0.05693 2.08592 D7 -1.88681 0.00290 0.00000 0.08126 0.08261 -1.80420 D8 2.00493 -0.00436 0.00000 -0.07133 -0.07274 1.93219 D9 0.14720 0.00056 0.00000 0.01739 0.01724 0.16444 D10 2.58316 0.00406 0.00000 0.05561 0.05494 2.63810 D11 0.40434 0.00404 0.00000 0.06415 0.06252 0.46686 D12 -1.61050 0.00607 0.00000 0.08062 0.07866 -1.53184 D13 -1.68273 0.00098 0.00000 0.03340 0.03518 -1.64755 D14 2.42163 0.00096 0.00000 0.04195 0.04276 2.46439 D15 0.40679 0.00299 0.00000 0.05842 0.05890 0.46569 D16 0.53357 0.00234 0.00000 0.04627 0.04676 0.58033 D17 -1.64525 0.00232 0.00000 0.05482 0.05433 -1.59092 D18 2.62309 0.00435 0.00000 0.07128 0.07047 2.69357 D19 -0.79016 -0.00175 0.00000 -0.07374 -0.07399 -0.86415 D20 -2.87714 -0.00354 0.00000 -0.08874 -0.08786 -2.96500 D21 1.38698 -0.00139 0.00000 -0.07216 -0.07147 1.31551 D22 1.44020 -0.00093 0.00000 -0.06550 -0.06733 1.37287 D23 -0.64679 -0.00272 0.00000 -0.08050 -0.08120 -0.72798 D24 -2.66585 -0.00057 0.00000 -0.06391 -0.06480 -2.73065 D25 -2.81933 -0.00421 0.00000 -0.09058 -0.09009 -2.90943 D26 1.37687 -0.00600 0.00000 -0.10557 -0.10396 1.27291 D27 -0.64220 -0.00385 0.00000 -0.08899 -0.08757 -0.72977 D28 0.06063 -0.00104 0.00000 -0.01462 -0.01463 0.04600 D29 2.96703 -0.00137 0.00000 -0.02928 -0.02958 2.93745 D30 -2.87854 0.00004 0.00000 0.01527 0.01554 -2.86300 D31 0.02785 -0.00029 0.00000 0.00060 0.00059 0.02845 D32 -2.11360 0.00151 0.00000 0.09990 0.09917 -2.01443 D33 -0.08992 -0.00116 0.00000 0.06573 0.06435 -0.02557 D34 2.33004 0.00752 0.00000 0.21723 0.21915 2.54919 D35 0.82494 0.00057 0.00000 0.07061 0.06970 0.89465 D36 2.84862 -0.00209 0.00000 0.03644 0.03489 2.88352 D37 -1.01460 0.00658 0.00000 0.18795 0.18968 -0.82491 D38 -0.78476 -0.00036 0.00000 -0.06507 -0.06431 -0.84908 D39 1.03901 -0.00656 0.00000 -0.19558 -0.19710 0.84191 D40 -2.82234 0.00207 0.00000 -0.04356 -0.04229 -2.86463 D41 2.11993 -0.00037 0.00000 -0.07802 -0.07740 2.04253 D42 -2.33948 -0.00656 0.00000 -0.20853 -0.21019 -2.54967 D43 0.08235 0.00207 0.00000 -0.05652 -0.05538 0.02697 Item Value Threshold Converged? Maximum Force 0.038138 0.000450 NO RMS Force 0.006624 0.000300 NO Maximum Displacement 0.303571 0.001800 NO RMS Displacement 0.082297 0.001200 NO Predicted change in Energy=-1.860013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256995 0.814415 1.946635 2 1 0 2.929124 -0.024286 1.903128 3 1 0 2.745567 1.763033 2.045792 4 6 0 1.028744 0.539083 2.528242 5 1 0 0.448526 1.292543 3.022358 6 1 0 0.942665 -0.440860 2.963654 7 6 0 -0.319208 1.048261 0.036053 8 1 0 -1.172661 1.689838 -0.093085 9 6 0 0.857461 1.479589 -0.528411 10 1 0 0.827406 2.441194 -1.010382 11 6 0 -0.457073 0.026921 0.952680 12 1 0 -1.408833 0.006931 1.456311 13 1 0 0.001314 -0.935335 0.849575 14 6 0 2.105474 0.954476 -0.308348 15 1 0 2.327311 -0.092527 -0.345746 16 1 0 2.916011 1.588106 -0.625398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 H 1.071639 1.802374 0.000000 4 C 1.386606 2.078363 2.162936 0.000000 5 H 2.157857 3.023256 2.539969 1.071683 0.000000 6 H 2.082668 2.290037 2.991667 1.075770 1.803415 7 C 3.215872 3.897176 3.734005 2.878758 3.093075 8 H 4.085262 4.873163 4.464601 3.611340 3.534413 9 C 2.920104 3.530695 3.204966 3.202658 3.579130 10 H 3.665254 4.357103 3.671436 4.022490 4.210218 11 C 2.995707 3.517428 3.803404 2.225390 2.589494 12 H 3.785597 4.361019 4.548673 2.715512 2.748652 13 H 3.058310 3.242229 4.030266 2.459155 3.143950 14 C 2.264404 2.554800 2.570108 3.062375 3.735421 15 H 2.466273 2.329006 3.055731 3.216367 4.097850 16 H 2.765548 2.998904 2.682332 3.821999 4.413838 6 7 8 9 10 6 H 0.000000 7 C 3.518615 0.000000 8 H 4.284638 1.075491 0.000000 9 C 3.986213 1.374486 2.086890 0.000000 10 H 4.910445 2.085668 2.325131 1.076050 0.000000 11 C 2.494414 1.379256 2.090689 2.455987 3.366335 12 H 2.828805 2.070938 2.299691 3.353197 4.124436 13 H 2.366426 2.167765 3.026278 2.909242 3.942437 14 C 3.742336 2.450814 3.366491 1.371753 2.082460 15 H 3.604263 2.907100 3.935793 2.159948 3.018476 16 H 4.570787 3.345981 4.124433 2.063689 2.288721 11 12 13 14 15 11 C 0.000000 12 H 1.076982 0.000000 13 H 1.070834 1.801252 0.000000 14 C 3.002865 4.045024 3.056085 0.000000 15 H 3.074569 4.149226 2.747614 1.070899 0.000000 16 H 4.037985 5.053504 4.127803 1.076559 1.802581 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 1.537699 -0.774909 -0.143152 2 1 0 1.959476 -1.159378 0.768636 3 1 0 1.629670 -1.435949 -0.981589 4 6 0 1.592833 0.605084 -0.266662 5 1 0 1.625313 1.092764 -1.220401 6 1 0 2.148337 1.107630 0.505441 7 6 0 -1.280478 0.772751 -0.209915 8 1 0 -1.889055 1.311184 -0.914474 9 6 0 -1.375206 -0.597978 -0.246516 10 1 0 -2.016726 -1.008612 -1.006593 11 6 0 -0.313403 1.505606 0.445858 12 1 0 -0.264914 2.540782 0.152688 13 1 0 -0.007894 1.324361 1.456056 14 6 0 -0.545209 -1.487717 0.386869 15 1 0 -0.263219 -1.411086 1.417128 16 1 0 -0.618401 -2.498706 0.024209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2871966 3.5127778 2.1970883 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 224.1467634126 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= 6.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000458 -0.002249 0.010353 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723869. 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) = -231.589408700 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 0.001099315 -0.005267627 -0.004632926 2 1 0.003396430 0.003140863 -0.002993676 3 1 -0.005576769 0.003196648 -0.005102752 4 6 -0.001264472 -0.006218854 -0.004332200 5 1 -0.000233944 0.002830725 -0.004566177 6 1 -0.006778133 0.000165842 -0.002106592 7 6 -0.006800910 -0.001080824 0.000362587 8 1 0.001117117 0.002911097 0.002843918 9 6 -0.000471746 0.005772442 -0.002867997 10 1 -0.000985133 0.001379457 0.001857656 11 6 0.000054209 0.002584192 0.004302492 12 1 0.001606608 -0.005604269 0.002822753 13 1 0.007914494 0.003173569 0.000745129 14 6 0.006745620 -0.000407873 0.004817982 15 1 -0.004648327 -0.001628651 0.007111056 16 1 0.004825641 -0.004946737 0.001738747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007914494 RMS 0.003912767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014357623 RMS 0.003106572 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05837 0.00832 0.01180 0.01604 0.01982 Eigenvalues --- 0.02612 0.02941 0.03466 0.03598 0.04567 Eigenvalues --- 0.04776 0.05349 0.05866 0.06483 0.06816 Eigenvalues --- 0.08035 0.08192 0.08353 0.08729 0.09134 Eigenvalues --- 0.10403 0.11381 0.12498 0.15594 0.16168 Eigenvalues --- 0.20268 0.20349 0.21126 0.27455 0.33959 Eigenvalues --- 0.37128 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37254 Eigenvalues --- 0.41128 0.471691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D39 D37 1 0.55122 0.53929 0.21864 -0.21486 0.20860 D42 D1 D5 D32 R3 1 -0.20636 0.13881 -0.12458 0.10071 -0.09350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00330 -0.00318 -0.00592 -0.05837 2 R2 0.00095 -0.00366 0.00956 0.00832 3 R3 -0.08984 -0.09350 -0.00622 0.01180 4 R4 -0.17815 0.55122 0.00256 0.01604 5 R5 0.00098 -0.00362 -0.00261 0.01982 6 R6 0.00335 -0.00305 0.00214 0.02612 7 R7 -0.17434 0.53929 0.00124 0.02941 8 R8 0.00319 0.00115 0.00186 0.03466 9 R9 -0.02543 0.06617 -0.00507 0.03598 10 R10 0.02284 -0.06020 0.01083 0.04567 11 R11 0.00352 0.00007 0.00305 0.04776 12 R12 0.03706 -0.04470 -0.01720 0.05349 13 R13 0.00406 -0.00083 0.00128 0.05866 14 R14 0.00048 -0.00362 -0.00554 0.06483 15 R15 0.00052 -0.00368 -0.00276 0.06816 16 R16 0.00381 0.00038 0.00235 0.08035 17 A1 0.00001 0.00845 0.00306 0.08192 18 A2 0.05195 0.03408 -0.00681 0.08353 19 A3 -0.05739 -0.04306 -0.00130 0.08729 20 A4 0.02980 0.02850 0.00273 0.09134 21 A5 -0.09237 -0.05628 0.00107 0.10403 22 A6 0.00082 -0.02731 0.00010 0.11381 23 A7 0.01165 0.02711 0.00059 0.12498 24 A8 0.07020 0.03675 -0.00043 0.15594 25 A9 -0.00341 -0.03313 0.00169 0.16168 26 A10 0.00044 0.00872 -0.00113 0.20268 27 A11 -0.04983 -0.04367 -0.00010 0.20349 28 A12 -0.09757 -0.05250 0.00017 0.21126 29 A13 0.03214 -0.02024 -0.00215 0.27455 30 A14 0.03105 0.00276 0.00523 0.33959 31 A15 -0.07045 0.01611 -0.00110 0.37128 32 A16 0.02014 -0.02204 0.00023 0.37222 33 A17 -0.04890 0.01713 0.00008 0.37230 34 A18 0.01827 0.00732 -0.00001 0.37230 35 A19 -0.04027 -0.05137 -0.00008 0.37230 36 A20 -0.03491 -0.00564 0.00001 0.37230 37 A21 -0.08250 -0.07461 -0.00007 0.37230 38 A22 0.06573 0.02685 0.00008 0.37230 39 A23 0.01621 0.03622 -0.00109 0.37241 40 A24 0.00090 0.00952 0.00029 0.37254 41 A25 -0.04281 -0.05330 0.00797 0.41128 42 A26 -0.08338 -0.08233 0.00287 0.47169 43 A27 -0.03663 -0.00239 0.000001000.00000 44 A28 0.04212 0.03618 0.000001000.00000 45 A29 0.04791 0.03334 0.000001000.00000 46 A30 -0.00316 0.00598 0.000001000.00000 47 D1 0.07463 0.13881 0.000001000.00000 48 D2 -0.07405 0.00596 0.000001000.00000 49 D3 0.01204 0.06986 0.000001000.00000 50 D4 -0.07281 0.00827 0.000001000.00000 51 D5 -0.22150 -0.12458 0.000001000.00000 52 D6 -0.13541 -0.06068 0.000001000.00000 53 D7 0.03245 0.08867 0.000001000.00000 54 D8 -0.11624 -0.04418 0.000001000.00000 55 D9 -0.03014 0.01972 0.000001000.00000 56 D10 0.16904 0.02539 0.000001000.00000 57 D11 0.15383 0.01736 0.000001000.00000 58 D12 0.18554 0.03616 0.000001000.00000 59 D13 0.15555 0.02488 0.000001000.00000 60 D14 0.14033 0.01685 0.000001000.00000 61 D15 0.17205 0.03564 0.000001000.00000 62 D16 0.13862 0.01548 0.000001000.00000 63 D17 0.12340 0.00744 0.000001000.00000 64 D18 0.15512 0.02624 0.000001000.00000 65 D19 -0.10044 -0.07477 0.000001000.00000 66 D20 -0.14072 -0.07905 0.000001000.00000 67 D21 -0.11331 -0.06629 0.000001000.00000 68 D22 -0.11646 -0.08280 0.000001000.00000 69 D23 -0.15674 -0.08707 0.000001000.00000 70 D24 -0.12933 -0.07431 0.000001000.00000 71 D25 -0.13499 -0.08561 0.000001000.00000 72 D26 -0.17527 -0.08989 0.000001000.00000 73 D27 -0.14786 -0.07713 0.000001000.00000 74 D28 -0.01322 -0.01590 0.000001000.00000 75 D29 -0.06076 -0.00372 0.000001000.00000 76 D30 0.01940 -0.00855 0.000001000.00000 77 D31 -0.02814 0.00364 0.000001000.00000 78 D32 0.15586 0.10071 0.000001000.00000 79 D33 0.12048 0.07550 0.000001000.00000 80 D34 0.28259 0.21864 0.000001000.00000 81 D35 0.12339 0.09068 0.000001000.00000 82 D36 0.08801 0.06546 0.000001000.00000 83 D37 0.25012 0.20860 0.000001000.00000 84 D38 -0.09762 -0.08642 0.000001000.00000 85 D39 -0.21795 -0.21486 0.000001000.00000 86 D40 -0.05062 -0.06691 0.000001000.00000 87 D41 -0.14488 -0.07792 0.000001000.00000 88 D42 -0.26522 -0.20636 0.000001000.00000 89 D43 -0.09788 -0.05841 0.000001000.00000 RFO step: Lambda0=5.952858756D-04 Lambda=-1.45663975D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07782028 RMS(Int)= 0.00269380 Iteration 2 RMS(Cart)= 0.00313068 RMS(Int)= 0.00053187 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00053184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 -0.00021 0.00000 0.00060 0.00060 2.03333 R2 2.02510 -0.00018 0.00000 -0.00027 -0.00027 2.02483 R3 2.62030 -0.00094 0.00000 -0.00310 -0.00274 2.61756 R4 4.27910 -0.01436 0.00000 -0.15062 -0.15050 4.12861 R5 2.02519 0.00001 0.00000 0.00109 0.00109 2.02628 R6 2.03291 -0.00046 0.00000 -0.00161 -0.00161 2.03130 R7 4.20538 -0.01320 0.00000 -0.13529 -0.13520 4.07017 R8 2.03238 0.00051 0.00000 -0.00130 -0.00130 2.03108 R9 2.59740 0.00512 0.00000 0.03183 0.03150 2.62891 R10 2.60642 0.00131 0.00000 -0.00340 -0.00335 2.60307 R11 2.03344 0.00043 0.00000 -0.00044 -0.00044 2.03300 R12 2.59224 0.00762 0.00000 0.02175 0.02134 2.61357 R13 2.03520 0.00000 0.00000 -0.00010 -0.00010 2.03510 R14 2.02358 0.00046 0.00000 0.00296 0.00296 2.02654 R15 2.02371 0.00038 0.00000 0.00213 0.00213 2.02583 R16 2.03440 0.00021 0.00000 0.00077 0.00077 2.03517 A1 1.99222 -0.00006 0.00000 0.00602 0.00552 1.99774 A2 1.99943 0.00121 0.00000 0.02493 0.02475 2.02418 A3 1.62058 -0.00234 0.00000 0.00207 0.00230 1.62287 A4 2.14219 0.00094 0.00000 -0.00231 -0.00299 2.13920 A5 1.63875 -0.00264 0.00000 -0.04580 -0.04537 1.59338 A6 1.95057 0.00104 0.00000 -0.00428 -0.00549 1.94508 A7 2.13337 0.00052 0.00000 -0.00841 -0.00824 2.12513 A8 2.00592 0.00139 0.00000 0.02772 0.02728 2.03320 A9 1.91787 0.00201 0.00000 -0.00088 -0.00211 1.91576 A10 1.99380 0.00008 0.00000 0.00645 0.00580 1.99960 A11 1.69790 -0.00249 0.00000 -0.01930 -0.01911 1.67879 A12 1.59429 -0.00335 0.00000 -0.02431 -0.02349 1.57080 A13 2.02955 0.00066 0.00000 0.01454 0.01474 2.04428 A14 2.02887 0.00146 0.00000 0.03245 0.03281 2.06168 A15 2.20294 -0.00236 0.00000 -0.04594 -0.04658 2.15636 A16 2.02691 0.00005 0.00000 0.00850 0.00897 2.03588 A17 2.20538 -0.00217 0.00000 -0.03894 -0.04003 2.16535 A18 2.02568 0.00199 0.00000 0.03074 0.03127 2.05695 A19 1.80633 0.00001 0.00000 -0.01467 -0.01612 1.79021 A20 1.83716 -0.00172 0.00000 -0.01165 -0.01041 1.82675 A21 1.55997 -0.00311 0.00000 -0.03361 -0.03437 1.52560 A22 1.99639 0.00194 0.00000 0.04450 0.04422 2.04061 A23 2.16354 0.00034 0.00000 -0.02053 -0.02107 2.14247 A24 1.98957 0.00020 0.00000 0.00593 0.00531 1.99488 A25 1.81761 -0.00049 0.00000 -0.01370 -0.01515 1.80246 A26 1.53123 -0.00314 0.00000 -0.02443 -0.02463 1.50660 A27 1.85386 -0.00202 0.00000 -0.02288 -0.02168 1.83219 A28 2.16172 0.00041 0.00000 -0.01181 -0.01238 2.14933 A29 1.99591 0.00252 0.00000 0.03609 0.03596 2.03187 A30 1.99236 -0.00005 0.00000 0.00615 0.00537 1.99773 D1 2.66447 0.00270 0.00000 0.00088 0.00120 2.66568 D2 0.11768 -0.00091 0.00000 -0.04823 -0.04829 0.06939 D3 -1.65007 0.00136 0.00000 -0.03149 -0.03142 -1.68149 D4 0.11728 -0.00103 0.00000 -0.05331 -0.05334 0.06394 D5 -2.42951 -0.00464 0.00000 -0.10242 -0.10284 -2.53235 D6 2.08592 -0.00237 0.00000 -0.08568 -0.08596 1.99996 D7 -1.80420 0.00108 0.00000 0.01405 0.01389 -1.79031 D8 1.93219 -0.00254 0.00000 -0.03506 -0.03561 1.89658 D9 0.16444 -0.00027 0.00000 -0.01832 -0.01873 0.14571 D10 2.63810 0.00253 0.00000 0.11343 0.11344 2.75153 D11 0.46686 0.00304 0.00000 0.13420 0.13415 0.60100 D12 -1.53184 0.00422 0.00000 0.13718 0.13704 -1.39480 D13 -1.64755 0.00202 0.00000 0.11575 0.11566 -1.53188 D14 2.46439 0.00253 0.00000 0.13653 0.13637 2.60077 D15 0.46569 0.00371 0.00000 0.13951 0.13927 0.60496 D16 0.58033 0.00204 0.00000 0.08592 0.08636 0.66669 D17 -1.59092 0.00254 0.00000 0.10670 0.10708 -1.48384 D18 2.69357 0.00373 0.00000 0.10968 0.10997 2.80354 D19 -0.86415 -0.00214 0.00000 -0.06006 -0.06076 -0.92491 D20 -2.96500 -0.00358 0.00000 -0.09833 -0.09855 -3.06355 D21 1.31551 -0.00267 0.00000 -0.09325 -0.09346 1.22205 D22 1.37287 -0.00204 0.00000 -0.08097 -0.08153 1.29134 D23 -0.72798 -0.00347 0.00000 -0.11924 -0.11932 -0.84730 D24 -2.73065 -0.00257 0.00000 -0.11416 -0.11423 -2.84489 D25 -2.90943 -0.00267 0.00000 -0.07975 -0.08014 -2.98956 D26 1.27291 -0.00411 0.00000 -0.11802 -0.11793 1.15498 D27 -0.72977 -0.00320 0.00000 -0.11294 -0.11284 -0.84260 D28 0.04600 -0.00086 0.00000 -0.00563 -0.00574 0.04026 D29 2.93745 -0.00118 0.00000 0.00091 0.00028 2.93773 D30 -2.86300 0.00010 0.00000 -0.01621 -0.01578 -2.87878 D31 0.02845 -0.00022 0.00000 -0.00967 -0.00976 0.01868 D32 -2.01443 0.00104 0.00000 0.05593 0.05552 -1.95892 D33 -0.02557 -0.00010 0.00000 0.05385 0.05347 0.02791 D34 2.54919 0.00482 0.00000 0.11564 0.11574 2.66493 D35 0.89465 -0.00001 0.00000 0.06442 0.06341 0.95806 D36 2.88352 -0.00115 0.00000 0.06234 0.06137 2.94488 D37 -0.82491 0.00377 0.00000 0.12414 0.12363 -0.70128 D38 -0.84908 -0.00017 0.00000 -0.06113 -0.06025 -0.90933 D39 0.84191 -0.00431 0.00000 -0.10530 -0.10504 0.73687 D40 -2.86463 0.00132 0.00000 -0.04292 -0.04198 -2.90661 D41 2.04253 -0.00074 0.00000 -0.05736 -0.05711 1.98542 D42 -2.54967 -0.00487 0.00000 -0.10153 -0.10190 -2.65157 D43 0.02697 0.00075 0.00000 -0.03916 -0.03883 -0.01186 Item Value Threshold Converged? Maximum Force 0.014358 0.000450 NO RMS Force 0.003107 0.000300 NO Maximum Displacement 0.258311 0.001800 NO RMS Displacement 0.078456 0.001200 NO Predicted change in Energy=-9.694502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232071 0.828041 1.902273 2 1 0 2.943036 0.020649 1.882230 3 1 0 2.670947 1.805005 1.934324 4 6 0 1.005624 0.542300 2.479192 5 1 0 0.406849 1.303954 2.938642 6 1 0 0.895891 -0.434964 2.913195 7 6 0 -0.326960 1.088403 0.080445 8 1 0 -1.173763 1.744900 -0.004024 9 6 0 0.866500 1.515516 -0.492746 10 1 0 0.862104 2.491224 -0.945906 11 6 0 -0.416227 0.021699 0.947412 12 1 0 -1.348416 -0.103590 1.471914 13 1 0 0.138007 -0.885973 0.809567 14 6 0 2.090494 0.909016 -0.276394 15 1 0 2.222078 -0.154698 -0.255511 16 1 0 2.960587 1.459898 -0.591554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.071494 1.805734 0.000000 4 C 1.385155 2.093335 2.159769 0.000000 5 H 2.152205 3.032346 2.527022 1.072260 0.000000 6 H 2.098218 2.336937 3.021005 1.074916 1.806556 7 C 3.152061 3.883221 3.596920 2.797856 2.958755 8 H 4.009278 4.845517 4.306112 3.516012 3.369281 9 C 2.841395 3.491008 3.038174 3.130323 3.468495 10 H 3.571431 4.293294 3.469659 3.943374 4.087368 11 C 2.928384 3.486909 3.699300 2.153843 2.507315 12 H 3.724653 4.312813 4.473459 2.640699 2.685783 13 H 2.918382 3.136999 3.862930 2.362281 3.066107 14 C 2.184764 2.485092 2.454994 2.984071 3.650629 15 H 2.371057 2.262844 2.972760 3.073137 3.952889 16 H 2.673791 2.862054 2.565746 3.754111 4.359837 6 7 8 9 10 6 H 0.000000 7 C 3.441000 0.000000 8 H 4.188728 1.074802 0.000000 9 C 3.925005 1.391158 2.110483 0.000000 10 H 4.843179 2.105986 2.364084 1.075816 0.000000 11 C 2.407176 1.377483 2.109150 2.439454 3.364126 12 H 2.687752 2.097715 2.371880 3.374500 4.179153 13 H 2.281019 2.155452 3.050273 2.827344 3.874463 14 C 3.661535 2.450224 3.380571 1.383044 2.112006 15 H 3.446450 2.855829 3.899161 2.164137 3.054027 16 H 4.487398 3.376027 4.185602 2.097154 2.364916 11 12 13 14 15 11 C 0.000000 12 H 1.076929 0.000000 13 H 1.072401 1.805624 0.000000 14 C 2.927232 3.988491 2.865922 0.000000 15 H 2.904961 3.966742 2.452042 1.072026 0.000000 16 H 3.979913 5.026918 3.928513 1.076967 1.806998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496823 -0.745123 -0.174821 2 1 0 1.973879 -1.160632 0.695537 3 1 0 1.497941 -1.388948 -1.031318 4 6 0 1.523076 0.635782 -0.280027 5 1 0 1.487676 1.130163 -1.230856 6 1 0 2.072008 1.164112 0.478252 7 6 0 -1.271487 0.761226 -0.228293 8 1 0 -1.865213 1.298865 -0.944975 9 6 0 -1.340824 -0.627805 -0.261529 10 1 0 -1.956274 -1.061944 -1.029725 11 6 0 -0.317021 1.459131 0.478377 12 1 0 -0.242978 2.515965 0.284999 13 1 0 0.011231 1.165368 1.456129 14 6 0 -0.477743 -1.463181 0.424072 15 1 0 -0.162338 -1.280406 1.432215 16 1 0 -0.492879 -2.502731 0.143066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517614 3.6816936 2.3075267 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 226.6640665111 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= 6.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001841 -0.007272 -0.009342 Ang= -1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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) = -231.599854264 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.008207348 -0.000346634 -0.013135871 2 1 0.002350822 0.003022228 -0.000142462 3 1 -0.003691899 0.001113917 0.001761849 4 6 -0.012697351 -0.007042145 -0.003893557 5 1 0.001589863 0.001534598 -0.002027024 6 1 -0.001781421 0.001415806 0.002420128 7 6 0.011081991 0.007283008 -0.011902394 8 1 0.000411848 0.000924269 0.001925997 9 6 -0.012083091 -0.002624001 0.003847346 10 1 0.000864095 -0.000166035 0.000482889 11 6 0.006198675 -0.000608609 0.011652720 12 1 0.001699830 -0.003163434 0.000664768 13 1 0.001199425 0.001954416 -0.003394760 14 6 -0.000258983 0.000743359 0.011752844 15 1 -0.004676962 -0.000079732 -0.000686939 16 1 0.001585811 -0.003961012 0.000674466 ------------------------------------------------------------------- Cartesian Forces: Max 0.013135871 RMS 0.005389223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014592708 RMS 0.002597146 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05757 0.00347 0.01101 0.01588 0.01956 Eigenvalues --- 0.02609 0.02944 0.03318 0.03627 0.04356 Eigenvalues --- 0.04674 0.05085 0.05917 0.06606 0.06916 Eigenvalues --- 0.08011 0.08220 0.08463 0.08753 0.09140 Eigenvalues --- 0.10251 0.11263 0.12398 0.15576 0.16166 Eigenvalues --- 0.20077 0.20223 0.21101 0.27384 0.33769 Eigenvalues --- 0.37121 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37254 Eigenvalues --- 0.41131 0.470851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D34 D42 1 0.60470 0.58677 -0.18405 0.18387 -0.17886 D37 D1 R3 D5 D3 1 0.16611 0.15489 -0.10072 -0.09919 0.09483 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7902 Tangent TS vect // Eig F Eigenval 1 R1 0.00213 0.00057 0.01012 0.00347 2 R2 0.00053 0.00063 -0.01391 -0.05757 3 R3 -0.05341 0.04790 -0.00133 0.01101 4 R4 -0.26744 -0.03531 0.00096 0.01588 5 R5 0.00080 0.00086 -0.00131 0.01956 6 R6 0.00174 0.00050 0.00067 0.02609 7 R7 -0.25171 -0.02093 0.00217 0.02944 8 R8 0.00170 -0.00422 0.00173 0.03318 9 R9 -0.01782 -0.00651 -0.00220 0.03627 10 R10 0.03383 0.03260 -0.00342 0.04356 11 R11 0.00206 -0.00414 0.00099 0.04674 12 R12 0.05784 0.01374 -0.00404 0.05085 13 R13 0.00246 -0.00008 0.00013 0.05917 14 R14 0.00085 0.00465 -0.00019 0.06606 15 R15 0.00072 0.00409 0.00009 0.06916 16 R16 0.00247 0.00056 -0.00070 0.08011 17 A1 -0.00023 -0.01276 0.00030 0.08220 18 A2 0.04041 0.02539 -0.00109 0.08463 19 A3 -0.02318 0.07236 -0.00018 0.08753 20 A4 0.00881 -0.04313 -0.00133 0.09140 21 A5 -0.07504 0.02696 -0.00067 0.10251 22 A6 0.00081 -0.03496 0.00042 0.11263 23 A7 -0.01174 -0.04342 -0.00009 0.12398 24 A8 0.06192 0.02622 0.00026 0.15576 25 A9 -0.00098 -0.03593 -0.00116 0.16166 26 A10 -0.00036 -0.01109 0.00037 0.20077 27 A11 -0.02756 0.01260 -0.00116 0.20223 28 A12 -0.06928 0.08809 -0.00140 0.21101 29 A13 0.03844 0.01181 0.00519 0.27384 30 A14 0.04129 0.05582 -0.00308 0.33769 31 A15 -0.08228 -0.06344 -0.00214 0.37121 32 A16 0.02349 0.02358 0.00035 0.37221 33 A17 -0.05590 -0.06756 -0.00024 0.37230 34 A18 0.02680 0.04907 -0.00045 0.37230 35 A19 -0.02969 -0.03202 0.00025 0.37230 36 A20 -0.02538 0.01382 -0.00008 0.37230 37 A21 -0.05486 0.02966 0.00035 0.37230 38 A22 0.06271 0.04644 -0.00022 0.37230 39 A23 -0.01223 -0.04146 -0.00084 0.37240 40 A24 -0.00115 -0.01334 -0.00007 0.37254 41 A25 -0.04012 -0.02482 -0.00207 0.41131 42 A26 -0.04694 0.06682 -0.01422 0.47085 43 A27 -0.02715 0.00349 0.000001000.00000 44 A28 0.02074 -0.04648 0.000001000.00000 45 A29 0.03915 0.03578 0.000001000.00000 46 A30 -0.00623 -0.01392 0.000001000.00000 47 D1 -0.02001 -0.10111 0.000001000.00000 48 D2 -0.12068 -0.04236 0.000001000.00000 49 D3 -0.06474 -0.14007 0.000001000.00000 50 D4 -0.12028 -0.03663 0.000001000.00000 51 D5 -0.22095 0.02212 0.000001000.00000 52 D6 -0.16502 -0.07559 0.000001000.00000 53 D7 -0.02655 -0.01949 0.000001000.00000 54 D8 -0.12722 0.03926 0.000001000.00000 55 D9 -0.07128 -0.05845 0.000001000.00000 56 D10 0.20416 0.23342 0.000001000.00000 57 D11 0.19716 0.26722 0.000001000.00000 58 D12 0.21741 0.26379 0.000001000.00000 59 D13 0.19773 0.22598 0.000001000.00000 60 D14 0.19073 0.25977 0.000001000.00000 61 D15 0.21097 0.25634 0.000001000.00000 62 D16 0.17019 0.18030 0.000001000.00000 63 D17 0.16319 0.21410 0.000001000.00000 64 D18 0.18344 0.21067 0.000001000.00000 65 D19 -0.06796 -0.08585 0.000001000.00000 66 D20 -0.11381 -0.12934 0.000001000.00000 67 D21 -0.09621 -0.12440 0.000001000.00000 68 D22 -0.09636 -0.14314 0.000001000.00000 69 D23 -0.14221 -0.18663 0.000001000.00000 70 D24 -0.12461 -0.18169 0.000001000.00000 71 D25 -0.10637 -0.14317 0.000001000.00000 72 D26 -0.15222 -0.18666 0.000001000.00000 73 D27 -0.13462 -0.18171 0.000001000.00000 74 D28 -0.02522 -0.02552 0.000001000.00000 75 D29 -0.04756 0.00669 0.000001000.00000 76 D30 -0.01812 -0.05530 0.000001000.00000 77 D31 -0.04045 -0.02309 0.000001000.00000 78 D32 0.11816 0.11551 0.000001000.00000 79 D33 0.09726 0.13312 0.000001000.00000 80 D34 0.20839 0.11224 0.000001000.00000 81 D35 0.11044 0.14014 0.000001000.00000 82 D36 0.08955 0.15775 0.000001000.00000 83 D37 0.20067 0.13686 0.000001000.00000 84 D38 -0.08335 -0.13293 0.000001000.00000 85 D39 -0.16207 -0.08085 0.000001000.00000 86 D40 -0.04308 -0.13832 0.000001000.00000 87 D41 -0.10654 -0.10390 0.000001000.00000 88 D42 -0.18526 -0.05182 0.000001000.00000 89 D43 -0.06628 -0.10929 0.000001000.00000 RFO step: Lambda0=1.200449140D-02 Lambda=-6.08016068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.07431110 RMS(Int)= 0.00255624 Iteration 2 RMS(Cart)= 0.00344218 RMS(Int)= 0.00073610 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00073609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00071 0.00000 -0.00004 -0.00004 2.03329 R2 2.02483 -0.00044 0.00000 0.00027 0.00027 2.02510 R3 2.61756 0.00534 0.00000 0.01213 0.01290 2.63046 R4 4.12861 -0.00970 0.00000 -0.19200 -0.19178 3.93683 R5 2.02628 -0.00067 0.00000 -0.00001 -0.00001 2.02627 R6 2.03130 -0.00013 0.00000 0.00044 0.00044 2.03174 R7 4.07017 -0.00958 0.00000 -0.19376 -0.19333 3.87684 R8 2.03108 0.00009 0.00000 0.00169 0.00169 2.03277 R9 2.62891 -0.01459 0.00000 -0.02920 -0.03002 2.59889 R10 2.60307 0.00530 0.00000 0.00722 0.00659 2.60965 R11 2.03300 -0.00036 0.00000 0.00159 0.00159 2.03458 R12 2.61357 -0.00014 0.00000 0.00667 0.00636 2.61994 R13 2.03510 -0.00078 0.00000 -0.00069 -0.00069 2.03441 R14 2.02654 -0.00060 0.00000 -0.00187 -0.00187 2.02468 R15 2.02583 -0.00051 0.00000 -0.00150 -0.00150 2.02434 R16 2.03517 -0.00094 0.00000 -0.00159 -0.00159 2.03359 A1 1.99774 -0.00001 0.00000 0.00704 0.00697 2.00471 A2 2.02418 0.00059 0.00000 -0.02033 -0.02013 2.00405 A3 1.62287 0.00085 0.00000 -0.02585 -0.02527 1.59761 A4 2.13920 -0.00062 0.00000 0.01303 0.01300 2.15221 A5 1.59338 0.00181 0.00000 0.00148 0.00124 1.59462 A6 1.94508 -0.00241 0.00000 0.02317 0.02233 1.96742 A7 2.12513 -0.00029 0.00000 0.01429 0.01375 2.13887 A8 2.03320 0.00044 0.00000 -0.02199 -0.02137 2.01183 A9 1.91576 -0.00143 0.00000 0.02788 0.02720 1.94296 A10 1.99960 -0.00017 0.00000 0.00521 0.00517 2.00478 A11 1.67879 0.00081 0.00000 0.00528 0.00511 1.68390 A12 1.57080 0.00080 0.00000 -0.03325 -0.03307 1.53772 A13 2.04428 0.00096 0.00000 0.00363 0.00510 2.04939 A14 2.06168 0.00006 0.00000 -0.02787 -0.02635 2.03533 A15 2.15636 -0.00114 0.00000 0.02179 0.01860 2.17496 A16 2.03588 0.00139 0.00000 -0.00119 -0.00003 2.03585 A17 2.16535 -0.00093 0.00000 0.02410 0.02129 2.18664 A18 2.05695 -0.00049 0.00000 -0.02659 -0.02521 2.03174 A19 1.79021 0.00131 0.00000 0.03490 0.03301 1.82322 A20 1.82675 -0.00204 0.00000 -0.01222 -0.01100 1.81575 A21 1.52560 0.00125 0.00000 0.00839 0.00862 1.53422 A22 2.04061 0.00110 0.00000 -0.02614 -0.02555 2.01506 A23 2.14247 -0.00159 0.00000 0.00534 0.00466 2.14713 A24 1.99488 0.00009 0.00000 0.00648 0.00630 2.00119 A25 1.80246 0.00286 0.00000 0.03437 0.03228 1.83474 A26 1.50660 0.00040 0.00000 -0.01067 -0.01059 1.49600 A27 1.83219 -0.00246 0.00000 -0.00907 -0.00755 1.82463 A28 2.14933 -0.00113 0.00000 0.01015 0.01025 2.15958 A29 2.03187 0.00034 0.00000 -0.02464 -0.02430 2.00757 A30 1.99773 0.00024 0.00000 0.00826 0.00808 2.00581 D1 2.66568 0.00029 0.00000 0.01492 0.01499 2.68067 D2 0.06939 0.00039 0.00000 0.01893 0.01897 0.08836 D3 -1.68149 0.00004 0.00000 0.05314 0.05353 -1.62796 D4 0.06394 0.00034 0.00000 0.01402 0.01399 0.07793 D5 -2.53235 0.00044 0.00000 0.01802 0.01797 -2.51438 D6 1.99996 0.00009 0.00000 0.05224 0.05253 2.05249 D7 -1.79031 0.00019 0.00000 -0.01377 -0.01369 -1.80400 D8 1.89658 0.00029 0.00000 -0.00976 -0.00971 1.88687 D9 0.14571 -0.00006 0.00000 0.02445 0.02485 0.17055 D10 2.75153 0.00199 0.00000 -0.11786 -0.11783 2.63370 D11 0.60100 0.00284 0.00000 -0.12843 -0.12843 0.47257 D12 -1.39480 0.00261 0.00000 -0.13370 -0.13373 -1.52854 D13 -1.53188 0.00215 0.00000 -0.11197 -0.11188 -1.64377 D14 2.60077 0.00300 0.00000 -0.12253 -0.12248 2.47829 D15 0.60496 0.00277 0.00000 -0.12781 -0.12779 0.47718 D16 0.66669 0.00161 0.00000 -0.08939 -0.08918 0.57751 D17 -1.48384 0.00246 0.00000 -0.09995 -0.09977 -1.58362 D18 2.80354 0.00223 0.00000 -0.10523 -0.10508 2.69846 D19 -0.92491 -0.00058 0.00000 0.05943 0.05956 -0.86535 D20 -3.06355 -0.00152 0.00000 0.07819 0.07822 -2.98533 D21 1.22205 -0.00180 0.00000 0.07008 0.07023 1.29229 D22 1.29134 -0.00106 0.00000 0.08983 0.09002 1.38135 D23 -0.84730 -0.00200 0.00000 0.10858 0.10868 -0.73863 D24 -2.84489 -0.00229 0.00000 0.10048 0.10069 -2.74420 D25 -2.98956 -0.00110 0.00000 0.09137 0.09160 -2.89796 D26 1.15498 -0.00204 0.00000 0.11012 0.11026 1.26524 D27 -0.84260 -0.00232 0.00000 0.10202 0.10227 -0.74033 D28 0.04026 -0.00055 0.00000 0.01599 0.01615 0.05642 D29 2.93773 -0.00076 0.00000 -0.00566 -0.00613 2.93160 D30 -2.87878 0.00005 0.00000 0.03256 0.03333 -2.84545 D31 0.01868 -0.00017 0.00000 0.01092 0.01105 0.02973 D32 -1.95892 0.00191 0.00000 -0.08159 -0.08178 -2.04069 D33 0.02791 0.00080 0.00000 -0.08587 -0.08613 -0.05822 D34 2.66493 -0.00005 0.00000 -0.11657 -0.11614 2.54879 D35 0.95806 0.00141 0.00000 -0.09450 -0.09514 0.86292 D36 2.94488 0.00030 0.00000 -0.09877 -0.09949 2.84539 D37 -0.70128 -0.00054 0.00000 -0.12948 -0.12950 -0.83078 D38 -0.90933 -0.00154 0.00000 0.08841 0.08943 -0.81990 D39 0.73687 0.00056 0.00000 0.10133 0.10154 0.83841 D40 -2.90661 -0.00058 0.00000 0.08896 0.08990 -2.81671 D41 1.98542 -0.00152 0.00000 0.06991 0.07043 2.05584 D42 -2.65157 0.00058 0.00000 0.08282 0.08253 -2.56904 D43 -0.01186 -0.00056 0.00000 0.07046 0.07089 0.05903 Item Value Threshold Converged? Maximum Force 0.014593 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.234110 0.001800 NO RMS Displacement 0.074032 0.001200 NO Predicted change in Energy=-2.497278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221726 0.808717 1.849251 2 1 0 2.890236 -0.032141 1.787896 3 1 0 2.703677 1.763497 1.916529 4 6 0 0.987404 0.532768 2.430552 5 1 0 0.403298 1.282202 2.927447 6 1 0 0.878089 -0.461180 2.825601 7 6 0 -0.312570 1.055117 0.070843 8 1 0 -1.180456 1.675522 -0.066960 9 6 0 0.867296 1.482507 -0.491851 10 1 0 0.847892 2.438637 -0.986449 11 6 0 -0.413892 0.049755 1.012150 12 1 0 -1.340287 0.020295 1.559789 13 1 0 0.074705 -0.898159 0.908908 14 6 0 2.119894 0.950700 -0.226687 15 1 0 2.333057 -0.099110 -0.228616 16 1 0 2.948756 1.582255 -0.495343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075970 0.000000 3 H 1.071638 1.809880 0.000000 4 C 1.391981 2.086361 2.173593 0.000000 5 H 2.166420 3.034952 2.558387 1.072257 0.000000 6 H 2.090755 2.304266 3.018008 1.075149 1.809746 7 C 3.105818 3.793200 3.606398 2.744268 2.953678 8 H 3.999757 4.788229 4.362162 3.499009 3.410197 9 C 2.787335 3.403483 3.041635 3.075203 3.456445 10 H 3.547570 4.239446 3.510987 3.915060 4.105312 11 C 2.867620 3.394960 3.670701 2.051535 2.419728 12 H 3.659690 4.236993 4.418106 2.537519 2.550095 13 H 2.899547 3.074056 3.874430 2.279467 2.989389 14 C 2.083279 2.370221 2.365336 2.918582 3.606266 15 H 2.270259 2.093145 2.865015 3.046511 3.948762 16 H 2.573724 2.796941 2.431057 3.675485 4.276082 6 7 8 9 10 6 H 0.000000 7 C 3.362368 0.000000 8 H 4.143671 1.075694 0.000000 9 C 3.844935 1.375272 2.100257 0.000000 10 H 4.789737 2.092526 2.354146 1.076655 0.000000 11 C 2.284486 1.380969 2.096477 2.440541 3.360543 12 H 2.599095 2.084231 2.326291 3.349734 4.137612 13 H 2.123697 2.160469 3.025158 2.873657 3.914640 14 C 3.584961 2.452817 3.382779 1.386410 2.099805 15 H 3.402392 2.901941 3.939572 2.172386 3.036475 16 H 4.414970 3.351819 4.152421 2.083851 2.321250 11 12 13 14 15 11 C 0.000000 12 H 1.076562 0.000000 13 H 1.071414 1.808150 0.000000 14 C 2.960826 4.003749 2.981721 0.000000 15 H 3.017845 4.087311 2.651904 1.071234 0.000000 16 H 3.991051 5.005914 4.047783 1.076127 1.810308 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 1.449404 -0.743766 -0.166132 2 1 0 1.895114 -1.125574 0.735687 3 1 0 1.494830 -1.406768 -1.006831 4 6 0 1.466064 0.643076 -0.284458 5 1 0 1.455525 1.141218 -1.233920 6 1 0 1.995032 1.163739 0.493391 7 6 0 -1.273979 0.749285 -0.175423 8 1 0 -1.927881 1.292109 -0.834871 9 6 0 -1.334979 -0.624137 -0.212339 10 1 0 -1.998226 -1.058604 -0.940712 11 6 0 -0.267484 1.473805 0.432127 12 1 0 -0.201264 2.508071 0.140761 13 1 0 0.087358 1.264402 1.421149 14 6 0 -0.420717 -1.482571 0.378719 15 1 0 -0.077048 -1.382198 1.388353 16 1 0 -0.433297 -2.490538 0.002032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797762 3.8896195 2.3481751 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 228.8593415803 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= 6.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000256 -0.008635 -0.001850 Ang= 1.01 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=4724200. 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) = -231.599918888 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019845726 0.004914328 -0.038961861 2 1 0.005155191 0.004881323 0.007096577 3 1 -0.002619794 0.000452250 0.008603516 4 6 -0.040726117 -0.015206950 -0.009966275 5 1 0.005394217 0.002406866 0.001889359 6 1 0.001893460 0.004399421 0.010854969 7 6 0.011775997 0.020921081 -0.024238036 8 1 0.001749477 0.002529314 0.000168610 9 6 -0.028335243 0.005074891 -0.000529417 10 1 -0.001458501 -0.000880293 -0.000936048 11 6 0.020789492 -0.006488761 0.031673771 12 1 0.000332029 -0.006644323 -0.000007026 13 1 -0.002692719 -0.001494644 -0.008558817 14 6 0.010239731 -0.007916438 0.034274169 15 1 -0.005135772 -0.001136928 -0.009798848 16 1 0.003792826 -0.005811137 -0.001564644 ------------------------------------------------------------------- Cartesian Forces: Max 0.040726117 RMS 0.014004019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023270669 RMS 0.005693478 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07319 0.00610 0.01140 0.01580 0.01971 Eigenvalues --- 0.02551 0.02875 0.03336 0.03640 0.04495 Eigenvalues --- 0.04665 0.05619 0.05793 0.06717 0.07337 Eigenvalues --- 0.08181 0.08387 0.08878 0.09265 0.09481 Eigenvalues --- 0.10530 0.11491 0.12526 0.15536 0.16134 Eigenvalues --- 0.20277 0.20427 0.21376 0.28253 0.33866 Eigenvalues --- 0.37212 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37254 0.37281 Eigenvalues --- 0.41911 0.485321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57778 0.56971 -0.19544 -0.18950 0.17682 D34 R3 D37 D5 R10 1 0.17267 -0.16793 0.16470 -0.12588 -0.11844 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7586 Tangent TS vect // Eig F Eigenval 1 R1 0.00293 0.00099 0.01183 0.00610 2 R2 0.00080 -0.00020 -0.03665 -0.07319 3 R3 -0.07241 0.01328 -0.00654 0.01140 4 R4 -0.28960 -0.05920 -0.00012 0.01580 5 R5 0.00111 0.00022 -0.00254 0.01971 6 R6 0.00253 0.00013 0.00034 0.02551 7 R7 -0.27902 -0.02272 0.00251 0.02875 8 R8 0.00280 -0.00338 0.00098 0.03336 9 R9 -0.02435 -0.00472 0.00181 0.03640 10 R10 0.02852 0.00421 0.00017 0.04495 11 R11 0.00327 -0.00320 0.00009 0.04665 12 R12 0.04997 -0.01787 0.00020 0.05619 13 R13 0.00322 -0.00116 0.00037 0.05793 14 R14 0.00069 0.00117 0.00048 0.06717 15 R15 0.00061 0.00178 0.00316 0.07337 16 R16 0.00301 -0.00130 -0.00161 0.08181 17 A1 -0.00085 0.00354 -0.00133 0.08387 18 A2 0.04557 0.02376 -0.00053 0.08878 19 A3 -0.05135 -0.00400 0.00332 0.09265 20 A4 0.02345 -0.01779 -0.00496 0.09481 21 A5 -0.09347 0.01883 -0.00206 0.10530 22 A6 0.00858 -0.03107 0.00269 0.11491 23 A7 0.00495 -0.02227 0.00111 0.12526 24 A8 0.06487 0.02303 0.00077 0.15536 25 A9 0.00640 -0.01422 0.00069 0.16134 26 A10 -0.00075 0.00594 -0.00013 0.20277 27 A11 -0.04400 -0.02985 -0.00014 0.20427 28 A12 -0.09940 0.04139 -0.00240 0.21376 29 A13 0.03679 0.01484 0.01392 0.28253 30 A14 0.03265 0.02866 -0.00073 0.33866 31 A15 -0.07554 -0.04439 -0.00267 0.37212 32 A16 0.02192 0.02934 -0.00089 0.37223 33 A17 -0.05164 -0.05744 -0.00019 0.37230 34 A18 0.01949 0.03267 -0.00005 0.37230 35 A19 -0.02826 -0.01844 0.00016 0.37230 36 A20 -0.03695 -0.00528 -0.00004 0.37230 37 A21 -0.07701 -0.00009 0.00003 0.37230 38 A22 0.06478 0.03091 -0.00063 0.37233 39 A23 0.00333 -0.01889 0.00038 0.37254 40 A24 0.00136 -0.00160 -0.00578 0.37281 41 A25 -0.03392 -0.02440 0.01429 0.41911 42 A26 -0.07673 0.01336 -0.02884 0.48532 43 A27 -0.03997 0.00053 0.000001000.00000 44 A28 0.03323 -0.04380 0.000001000.00000 45 A29 0.04354 0.04601 0.000001000.00000 46 A30 -0.00405 -0.00040 0.000001000.00000 47 D1 0.04134 -0.04561 0.000001000.00000 48 D2 -0.09593 -0.06173 0.000001000.00000 49 D3 -0.01024 -0.11444 0.000001000.00000 50 D4 -0.09720 -0.06708 0.000001000.00000 51 D5 -0.23447 -0.08320 0.000001000.00000 52 D6 -0.14878 -0.13592 0.000001000.00000 53 D7 0.00778 -0.05552 0.000001000.00000 54 D8 -0.12949 -0.07163 0.000001000.00000 55 D9 -0.04379 -0.12435 0.000001000.00000 56 D10 0.17147 0.24548 0.000001000.00000 57 D11 0.16111 0.28957 0.000001000.00000 58 D12 0.18602 0.28660 0.000001000.00000 59 D13 0.16483 0.24964 0.000001000.00000 60 D14 0.15447 0.29372 0.000001000.00000 61 D15 0.17938 0.29076 0.000001000.00000 62 D16 0.14364 0.22879 0.000001000.00000 63 D17 0.13328 0.27288 0.000001000.00000 64 D18 0.15819 0.26991 0.000001000.00000 65 D19 -0.08454 -0.01218 0.000001000.00000 66 D20 -0.12798 -0.03629 0.000001000.00000 67 D21 -0.10667 -0.03421 0.000001000.00000 68 D22 -0.10185 -0.06235 0.000001000.00000 69 D23 -0.14528 -0.08646 0.000001000.00000 70 D24 -0.12397 -0.08438 0.000001000.00000 71 D25 -0.11423 -0.05230 0.000001000.00000 72 D26 -0.15766 -0.07641 0.000001000.00000 73 D27 -0.13635 -0.07433 0.000001000.00000 74 D28 -0.01503 -0.01571 0.000001000.00000 75 D29 -0.05723 0.01105 0.000001000.00000 76 D30 0.01003 -0.01572 0.000001000.00000 77 D31 -0.03217 0.01104 0.000001000.00000 78 D32 0.12962 0.09257 0.000001000.00000 79 D33 0.09872 0.08965 0.000001000.00000 80 D34 0.24340 0.11177 0.000001000.00000 81 D35 0.10541 0.09097 0.000001000.00000 82 D36 0.07451 0.08804 0.000001000.00000 83 D37 0.21919 0.11016 0.000001000.00000 84 D38 -0.08066 -0.16272 0.000001000.00000 85 D39 -0.18892 -0.17744 0.000001000.00000 86 D40 -0.03269 -0.17127 0.000001000.00000 87 D41 -0.12241 -0.13642 0.000001000.00000 88 D42 -0.23067 -0.15115 0.000001000.00000 89 D43 -0.07444 -0.14497 0.000001000.00000 RFO step: Lambda0=1.526543278D-02 Lambda=-8.89017489D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.07255936 RMS(Int)= 0.00313239 Iteration 2 RMS(Cart)= 0.00356742 RMS(Int)= 0.00092073 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00092071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00102 0.00000 -0.00144 -0.00144 2.03185 R2 2.02510 -0.00024 0.00000 0.00082 0.00082 2.02593 R3 2.63046 0.02206 0.00000 0.06902 0.06923 2.69969 R4 3.93683 -0.01404 0.00000 -0.16085 -0.16114 3.77568 R5 2.02627 -0.00038 0.00000 0.00048 0.00048 2.02675 R6 2.03174 -0.00027 0.00000 0.00006 0.00006 2.03180 R7 3.87684 -0.01480 0.00000 -0.18337 -0.18264 3.69420 R8 2.03277 0.00003 0.00000 0.00118 0.00118 2.03394 R9 2.59889 -0.02024 0.00000 -0.03931 -0.03970 2.55919 R10 2.60965 0.02327 0.00000 0.05530 0.05474 2.66439 R11 2.03458 -0.00033 0.00000 0.00103 0.00103 2.03562 R12 2.61994 0.01684 0.00000 0.05815 0.05828 2.67821 R13 2.03441 -0.00011 0.00000 0.00075 0.00075 2.03515 R14 2.02468 0.00092 0.00000 0.00251 0.00251 2.02719 R15 2.02434 0.00011 0.00000 0.00038 0.00038 2.02472 R16 2.03359 -0.00010 0.00000 0.00070 0.00070 2.03429 A1 2.00471 -0.00019 0.00000 -0.00354 -0.00457 2.00014 A2 2.00405 -0.00152 0.00000 -0.02803 -0.02910 1.97495 A3 1.59761 0.00479 0.00000 0.03591 0.03780 1.63541 A4 2.15221 -0.00163 0.00000 -0.00286 -0.00297 2.14923 A5 1.59462 0.00409 0.00000 0.00915 0.00950 1.60412 A6 1.96742 -0.00195 0.00000 0.02291 0.02086 1.98827 A7 2.13887 -0.00126 0.00000 0.00064 -0.00112 2.13775 A8 2.01183 -0.00145 0.00000 -0.02726 -0.02686 1.98496 A9 1.94296 -0.00274 0.00000 0.00975 0.00880 1.95176 A10 2.00478 -0.00061 0.00000 -0.00701 -0.00786 1.99692 A11 1.68390 0.00379 0.00000 0.04467 0.04551 1.72941 A12 1.53772 0.00575 0.00000 0.00517 0.00497 1.54270 A13 2.04939 -0.00131 0.00000 -0.00600 -0.00440 2.04498 A14 2.03533 0.00312 0.00000 -0.00317 -0.00176 2.03357 A15 2.17496 -0.00193 0.00000 0.00959 0.00650 2.18146 A16 2.03585 -0.00031 0.00000 -0.01240 -0.01145 2.02440 A17 2.18664 -0.00208 0.00000 0.01880 0.01640 2.20304 A18 2.03174 0.00239 0.00000 -0.01000 -0.00876 2.02297 A19 1.82322 0.00157 0.00000 0.02719 0.02650 1.84972 A20 1.81575 -0.00202 0.00000 0.00038 0.00070 1.81645 A21 1.53422 0.00606 0.00000 0.04108 0.04169 1.57591 A22 2.01506 0.00082 0.00000 -0.02038 -0.01999 1.99508 A23 2.14713 -0.00270 0.00000 -0.01093 -0.01313 2.13400 A24 2.00119 -0.00121 0.00000 -0.00381 -0.00466 1.99653 A25 1.83474 0.00310 0.00000 0.03475 0.03187 1.86661 A26 1.49600 0.00567 0.00000 0.03663 0.03654 1.53254 A27 1.82463 -0.00200 0.00000 -0.00590 -0.00396 1.82067 A28 2.15958 -0.00238 0.00000 0.00994 0.00877 2.16835 A29 2.00757 -0.00019 0.00000 -0.03798 -0.03802 1.96956 A30 2.00581 -0.00097 0.00000 -0.00278 -0.00334 2.00247 D1 2.68067 -0.00586 0.00000 -0.03320 -0.03225 2.64842 D2 0.08836 0.00086 0.00000 0.03586 0.03627 0.12463 D3 -1.62796 -0.00389 0.00000 0.03710 0.03829 -1.58967 D4 0.07793 0.00097 0.00000 0.03837 0.03831 0.11624 D5 -2.51438 0.00769 0.00000 0.10744 0.10683 -2.40754 D6 2.05249 0.00294 0.00000 0.10867 0.10886 2.16134 D7 -1.80400 -0.00193 0.00000 0.00886 0.00982 -1.79418 D8 1.88687 0.00479 0.00000 0.07793 0.07834 1.96522 D9 0.17055 0.00004 0.00000 0.07917 0.08036 0.25092 D10 2.63370 0.00347 0.00000 -0.14210 -0.14110 2.49260 D11 0.47257 0.00410 0.00000 -0.16567 -0.16574 0.30683 D12 -1.52854 0.00376 0.00000 -0.17177 -0.17147 -1.70001 D13 -1.64377 0.00363 0.00000 -0.14388 -0.14309 -1.78685 D14 2.47829 0.00426 0.00000 -0.16745 -0.16773 2.31056 D15 0.47718 0.00392 0.00000 -0.17356 -0.17345 0.30373 D16 0.57751 0.00332 0.00000 -0.13417 -0.13346 0.44405 D17 -1.58362 0.00395 0.00000 -0.15774 -0.15810 -1.74172 D18 2.69846 0.00361 0.00000 -0.16385 -0.16383 2.53463 D19 -0.86535 -0.00190 0.00000 0.00402 0.00476 -0.86059 D20 -2.98533 -0.00261 0.00000 0.01455 0.01496 -2.97037 D21 1.29229 -0.00278 0.00000 0.00784 0.00849 1.30078 D22 1.38135 -0.00239 0.00000 0.03566 0.03640 1.41775 D23 -0.73863 -0.00310 0.00000 0.04619 0.04660 -0.69203 D24 -2.74420 -0.00326 0.00000 0.03948 0.04013 -2.70406 D25 -2.89796 -0.00231 0.00000 0.02989 0.03046 -2.86750 D26 1.26524 -0.00302 0.00000 0.04043 0.04066 1.30590 D27 -0.74033 -0.00318 0.00000 0.03371 0.03420 -0.70613 D28 0.05642 -0.00060 0.00000 0.01053 0.01101 0.06743 D29 2.93160 -0.00024 0.00000 -0.00763 -0.00750 2.92410 D30 -2.84545 -0.00043 0.00000 0.00902 0.00968 -2.83577 D31 0.02973 -0.00008 0.00000 -0.00913 -0.00883 0.02090 D32 -2.04069 0.00393 0.00000 -0.06178 -0.06159 -2.10229 D33 -0.05822 0.00289 0.00000 -0.05411 -0.05417 -0.11239 D34 2.54879 -0.00374 0.00000 -0.12768 -0.12692 2.42187 D35 0.86292 0.00323 0.00000 -0.06065 -0.06061 0.80231 D36 2.84539 0.00218 0.00000 -0.05298 -0.05319 2.79221 D37 -0.83078 -0.00445 0.00000 -0.12656 -0.12594 -0.95672 D38 -0.81990 -0.00255 0.00000 0.11130 0.11218 -0.70771 D39 0.83841 0.00589 0.00000 0.18438 0.18440 1.02280 D40 -2.81671 -0.00199 0.00000 0.11570 0.11693 -2.69978 D41 2.05584 -0.00256 0.00000 0.09284 0.09332 2.14916 D42 -2.56904 0.00588 0.00000 0.16592 0.16553 -2.40351 D43 0.05903 -0.00200 0.00000 0.09725 0.09806 0.15709 Item Value Threshold Converged? Maximum Force 0.023271 0.000450 NO RMS Force 0.005693 0.000300 NO Maximum Displacement 0.257694 0.001800 NO RMS Displacement 0.071958 0.001200 NO Predicted change in Energy=-1.072780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225680 0.767415 1.796856 2 1 0 2.835394 -0.116616 1.743815 3 1 0 2.773714 1.680989 1.916800 4 6 0 0.951718 0.535837 2.400455 5 1 0 0.416059 1.301447 2.926945 6 1 0 0.843022 -0.449334 2.817154 7 6 0 -0.306591 1.034831 0.056341 8 1 0 -1.188265 1.621376 -0.136196 9 6 0 0.852017 1.458212 -0.502589 10 1 0 0.802938 2.388564 -1.043329 11 6 0 -0.405814 0.065014 1.074931 12 1 0 -1.330779 0.093678 1.625798 13 1 0 0.021407 -0.914113 0.977091 14 6 0 2.153116 0.993297 -0.187013 15 1 0 2.465831 -0.027837 -0.273447 16 1 0 2.919376 1.718621 -0.400550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075210 0.000000 3 H 1.072074 1.806962 0.000000 4 C 1.428614 2.098834 2.205666 0.000000 5 H 2.199323 3.043663 2.592871 1.072512 0.000000 6 H 2.105524 2.287423 3.012720 1.075181 1.805432 7 C 3.084364 3.747728 3.656105 2.706882 2.972150 8 H 4.015092 4.769161 4.462693 3.491780 3.472614 9 C 2.766152 3.385291 3.097739 3.047684 3.460685 10 H 3.566367 4.263212 3.625877 3.913359 4.134559 11 C 2.817678 3.314487 3.664630 1.954887 2.373647 12 H 3.623753 4.173146 4.410340 2.450590 2.490609 13 H 2.891086 3.023639 3.897794 2.234681 2.977648 14 C 1.998005 2.329272 2.298715 2.889224 3.578975 15 H 2.230752 2.052755 2.795006 3.124102 4.026298 16 H 2.492910 2.823730 2.322228 3.621641 4.184836 6 7 8 9 10 6 H 0.000000 7 C 3.338630 0.000000 8 H 4.139595 1.076316 0.000000 9 C 3.828774 1.354263 2.079332 0.000000 10 H 4.791514 2.067105 2.318698 1.077202 0.000000 11 C 2.204425 1.409935 2.121632 2.451879 3.368530 12 H 2.537638 2.097123 2.336407 3.340148 4.116247 13 H 2.068068 2.180309 3.021824 2.916727 3.949755 14 C 3.580859 2.472065 3.400279 1.417248 2.122034 15 H 3.516104 2.987365 4.011379 2.205730 3.032644 16 H 4.400556 3.329141 4.117288 2.086192 2.311125 11 12 13 14 15 11 C 0.000000 12 H 1.076957 0.000000 13 H 1.072744 1.806895 0.000000 14 C 3.000390 4.029035 3.088290 0.000000 15 H 3.173813 4.246899 2.885228 1.071437 0.000000 16 H 3.996042 4.980998 4.150591 1.076498 1.808860 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 1.359283 -0.850312 -0.134173 2 1 0 1.786073 -1.198313 0.789311 3 1 0 1.431447 -1.543875 -0.948486 4 6 0 1.461123 0.564739 -0.302090 5 1 0 1.512437 1.027954 -1.268052 6 1 0 2.051527 1.048907 0.454890 7 6 0 -1.227502 0.829523 -0.133575 8 1 0 -1.896128 1.422062 -0.733817 9 6 0 -1.386138 -0.514776 -0.175080 10 1 0 -2.132251 -0.881113 -0.860264 11 6 0 -0.106654 1.495133 0.403620 12 1 0 0.013710 2.508742 0.060186 13 1 0 0.235591 1.323291 1.405678 14 6 0 -0.479430 -1.481041 0.327716 15 1 0 -0.160126 -1.534110 1.349090 16 1 0 -0.566378 -2.433141 -0.167049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3591649 4.0150913 2.3545574 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 229.2705410600 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= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 -0.001816 -0.006963 0.034401 Ang= -4.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724272. 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) = -231.611420644 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014235081 0.009814030 -0.062661478 2 1 0.006902057 0.004065639 0.010212790 3 1 -0.002058246 -0.000290160 0.015651172 4 6 -0.056693786 -0.020689716 -0.027157929 5 1 0.008134484 0.003629614 0.003630059 6 1 0.006338930 0.005731867 0.017440118 7 6 0.011864643 0.019461397 -0.023821256 8 1 0.000885029 0.000490342 -0.000813470 9 6 -0.028196562 0.005992733 0.000190536 10 1 -0.000320119 -0.002485310 -0.003691019 11 6 0.039573623 0.002423099 0.045443734 12 1 -0.000533834 -0.007411951 -0.000498318 13 1 -0.007375273 -0.003522127 -0.012969509 14 6 0.007483340 -0.009527826 0.059802457 15 1 -0.005745866 -0.001166641 -0.017383753 16 1 0.005506498 -0.006514989 -0.003374135 ------------------------------------------------------------------- Cartesian Forces: Max 0.062661478 RMS 0.020157516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029005456 RMS 0.007403184 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06913 -0.00228 0.01158 0.01599 0.01977 Eigenvalues --- 0.02574 0.02935 0.03509 0.03618 0.04552 Eigenvalues --- 0.04750 0.05566 0.05753 0.06858 0.07169 Eigenvalues --- 0.08282 0.08487 0.08933 0.09348 0.09448 Eigenvalues --- 0.10772 0.11716 0.12616 0.15514 0.16123 Eigenvalues --- 0.20402 0.20471 0.21706 0.28280 0.33999 Eigenvalues --- 0.37211 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37254 0.37283 Eigenvalues --- 0.41877 0.484521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D39 D1 1 0.57483 0.56705 -0.18610 -0.18591 0.17015 R3 D34 D37 D5 R10 1 -0.16552 0.16551 0.15861 -0.14634 -0.11869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00346 -0.00188 -0.06116 -0.06913 2 R2 0.00138 -0.00391 0.00597 -0.00228 3 R3 -0.07490 -0.16552 -0.00848 0.01158 4 R4 -0.33494 0.57483 0.00240 0.01599 5 R5 0.00167 -0.00406 -0.00365 0.01977 6 R6 0.00344 -0.00301 -0.00058 0.02574 7 R7 -0.33741 0.56705 0.00579 0.02935 8 R8 0.00420 0.00306 0.00041 0.03509 9 R9 -0.04051 0.09079 0.00641 0.03618 10 R10 0.03868 -0.11869 -0.00041 0.04552 11 R11 0.00479 0.00173 -0.00033 0.04750 12 R12 0.06163 -0.10030 0.00084 0.05566 13 R13 0.00462 -0.00120 0.00089 0.05753 14 R14 0.00182 -0.00891 -0.00158 0.06858 15 R15 0.00095 -0.00589 0.00511 0.07169 16 R16 0.00432 -0.00101 0.00091 0.08282 17 A1 0.00267 0.00564 0.00016 0.08487 18 A2 0.04918 0.04188 0.00029 0.08933 19 A3 -0.06708 -0.08188 0.00636 0.09348 20 A4 0.04137 0.04207 -0.00768 0.09448 21 A5 -0.11682 -0.05595 -0.00235 0.10772 22 A6 0.01809 -0.02206 0.00301 0.11716 23 A7 0.02361 0.04408 0.00146 0.12616 24 A8 0.06800 0.03982 -0.00105 0.15514 25 A9 0.01032 -0.01377 0.00086 0.16123 26 A10 0.00211 0.00948 -0.00034 0.20402 27 A11 -0.04993 -0.06697 0.00205 0.20471 28 A12 -0.12982 -0.08331 -0.00220 0.21706 29 A13 0.03419 -0.01892 0.00920 0.28280 30 A14 0.02926 -0.03253 -0.00124 0.33999 31 A15 -0.07300 0.05078 -0.00202 0.37211 32 A16 0.01572 -0.02345 -0.00069 0.37223 33 A17 -0.04603 0.04816 -0.00061 0.37230 34 A18 0.01344 -0.02357 0.00028 0.37230 35 A19 -0.02805 -0.03987 -0.00003 0.37230 36 A20 -0.04849 -0.00076 -0.00006 0.37230 37 A21 -0.09309 -0.10683 -0.00008 0.37230 38 A22 0.07039 0.00983 -0.00057 0.37233 39 A23 0.01952 0.06232 0.00018 0.37254 40 A24 0.00544 0.01612 -0.00268 0.37283 41 A25 -0.02394 -0.04416 0.00827 0.41877 42 A26 -0.10066 -0.11588 -0.02470 0.48452 43 A27 -0.05546 0.00155 0.000001000.00000 44 A28 0.05599 0.05402 0.000001000.00000 45 A29 0.04286 0.02526 0.000001000.00000 46 A30 0.00006 0.01136 0.000001000.00000 47 D1 0.10047 0.17015 0.000001000.00000 48 D2 -0.05971 0.00951 0.000001000.00000 49 D3 0.05756 0.09679 0.000001000.00000 50 D4 -0.06089 0.01429 0.000001000.00000 51 D5 -0.22106 -0.14634 0.000001000.00000 52 D6 -0.10379 -0.05906 0.000001000.00000 53 D7 0.05653 0.08101 0.000001000.00000 54 D8 -0.10364 -0.07963 0.000001000.00000 55 D9 0.01362 0.00766 0.000001000.00000 56 D10 0.11387 -0.03551 0.000001000.00000 57 D11 0.09345 -0.04517 0.000001000.00000 58 D12 0.12418 -0.02649 0.000001000.00000 59 D13 0.10196 -0.04015 0.000001000.00000 60 D14 0.08154 -0.04981 0.000001000.00000 61 D15 0.11227 -0.03112 0.000001000.00000 62 D16 0.08833 -0.03272 0.000001000.00000 63 D17 0.06791 -0.04239 0.000001000.00000 64 D18 0.09864 -0.02370 0.000001000.00000 65 D19 -0.11625 -0.00980 0.000001000.00000 66 D20 -0.15995 -0.00215 0.000001000.00000 67 D21 -0.13355 0.01109 0.000001000.00000 68 D22 -0.11509 -0.00849 0.000001000.00000 69 D23 -0.15879 -0.00084 0.000001000.00000 70 D24 -0.13239 0.01240 0.000001000.00000 71 D25 -0.13620 -0.01527 0.000001000.00000 72 D26 -0.17991 -0.00762 0.000001000.00000 73 D27 -0.15350 0.00562 0.000001000.00000 74 D28 -0.00216 -0.00967 0.000001000.00000 75 D29 -0.07067 -0.00986 0.000001000.00000 76 D30 0.04106 -0.00114 0.000001000.00000 77 D31 -0.02746 -0.00133 0.000001000.00000 78 D32 0.14345 0.02958 0.000001000.00000 79 D33 0.10346 0.00891 0.000001000.00000 80 D34 0.27155 0.16551 0.000001000.00000 81 D35 0.10121 0.02268 0.000001000.00000 82 D36 0.06123 0.00201 0.000001000.00000 83 D37 0.22931 0.15861 0.000001000.00000 84 D38 -0.05779 -0.02759 0.000001000.00000 85 D39 -0.18089 -0.18591 0.000001000.00000 86 D40 0.00092 -0.01624 0.000001000.00000 87 D41 -0.12593 -0.02777 0.000001000.00000 88 D42 -0.24902 -0.18610 0.000001000.00000 89 D43 -0.06721 -0.01642 0.000001000.00000 RFO step: Lambda0=3.568416899D-02 Lambda=-1.21429407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.06317170 RMS(Int)= 0.00221918 Iteration 2 RMS(Cart)= 0.00267287 RMS(Int)= 0.00065182 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00065181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00007 0.00000 -0.00133 -0.00133 2.03052 R2 2.02593 0.00045 0.00000 -0.00201 -0.00201 2.02392 R3 2.69969 0.01976 0.00000 -0.03909 -0.03866 2.66103 R4 3.77568 -0.02836 0.00000 0.18750 0.18754 3.96322 R5 2.02675 0.00031 0.00000 -0.00199 -0.00199 2.02476 R6 2.03180 0.00087 0.00000 -0.00155 -0.00155 2.03025 R7 3.69420 -0.02901 0.00000 0.19527 0.19565 3.88985 R8 2.03394 -0.00031 0.00000 -0.00073 -0.00073 2.03321 R9 2.55919 -0.02148 0.00000 0.02467 0.02417 2.58335 R10 2.66439 0.02084 0.00000 -0.02903 -0.02952 2.63487 R11 2.03562 -0.00028 0.00000 -0.00156 -0.00156 2.03406 R12 2.67821 0.01471 0.00000 -0.03493 -0.03501 2.64320 R13 2.03515 0.00001 0.00000 -0.00155 -0.00155 2.03361 R14 2.02719 0.00146 0.00000 -0.00219 -0.00219 2.02500 R15 2.02472 0.00084 0.00000 -0.00142 -0.00142 2.02330 R16 2.03429 0.00020 0.00000 -0.00134 -0.00134 2.03294 A1 2.00014 0.00008 0.00000 0.00337 0.00264 2.00279 A2 1.97495 -0.00324 0.00000 0.03134 0.03080 2.00575 A3 1.63541 0.00638 0.00000 -0.01796 -0.01688 1.61853 A4 2.14923 -0.00373 0.00000 0.00127 0.00046 2.14970 A5 1.60412 0.00626 0.00000 -0.01815 -0.01831 1.58581 A6 1.98827 -0.00017 0.00000 -0.02529 -0.02593 1.96235 A7 2.13775 -0.00293 0.00000 0.00332 0.00175 2.13951 A8 1.98496 -0.00334 0.00000 0.03022 0.03023 2.01519 A9 1.95176 -0.00289 0.00000 -0.01802 -0.01819 1.93356 A10 1.99692 -0.00063 0.00000 0.00425 0.00348 2.00040 A11 1.72941 0.00609 0.00000 -0.03235 -0.03209 1.69732 A12 1.54270 0.00942 0.00000 -0.00950 -0.00939 1.53331 A13 2.04498 -0.00013 0.00000 -0.00190 -0.00061 2.04437 A14 2.03357 0.00256 0.00000 0.00899 0.01025 2.04381 A15 2.18146 -0.00253 0.00000 -0.00750 -0.01011 2.17135 A16 2.02440 0.00143 0.00000 0.00282 0.00380 2.02820 A17 2.20304 -0.00342 0.00000 -0.01051 -0.01271 2.19033 A18 2.02297 0.00205 0.00000 0.01025 0.01132 2.03430 A19 1.84972 0.00187 0.00000 -0.02408 -0.02489 1.82483 A20 1.81645 -0.00136 0.00000 -0.00759 -0.00697 1.80947 A21 1.57591 0.00986 0.00000 -0.03151 -0.03128 1.54463 A22 1.99508 0.00021 0.00000 0.02708 0.02724 2.02232 A23 2.13400 -0.00475 0.00000 0.00463 0.00312 2.13713 A24 1.99653 -0.00174 0.00000 0.00441 0.00368 2.00021 A25 1.86661 0.00314 0.00000 -0.01932 -0.02105 1.84556 A26 1.53254 0.00938 0.00000 -0.02510 -0.02485 1.50770 A27 1.82067 -0.00063 0.00000 -0.01139 -0.01028 1.81039 A28 2.16835 -0.00480 0.00000 -0.00216 -0.00282 2.16553 A29 1.96956 -0.00067 0.00000 0.02924 0.02919 1.99875 A30 2.00247 -0.00147 0.00000 0.00283 0.00219 2.00466 D1 2.64842 -0.00947 0.00000 0.03849 0.03905 2.68746 D2 0.12463 0.00241 0.00000 -0.02758 -0.02744 0.09719 D3 -1.58967 -0.00577 0.00000 -0.02139 -0.02070 -1.61037 D4 0.11624 0.00233 0.00000 -0.02555 -0.02554 0.09071 D5 -2.40754 0.01420 0.00000 -0.09162 -0.09202 -2.49957 D6 2.16134 0.00603 0.00000 -0.08543 -0.08529 2.07606 D7 -1.79418 -0.00358 0.00000 0.02017 0.02065 -1.77353 D8 1.96522 0.00829 0.00000 -0.04590 -0.04584 1.91938 D9 0.25092 0.00011 0.00000 -0.03971 -0.03910 0.21182 D10 2.49260 0.00386 0.00000 0.10942 0.10972 2.60232 D11 0.30683 0.00517 0.00000 0.12364 0.12368 0.43052 D12 -1.70001 0.00426 0.00000 0.12821 0.12829 -1.57171 D13 -1.78685 0.00491 0.00000 0.11003 0.11014 -1.67671 D14 2.31056 0.00622 0.00000 0.12425 0.12411 2.43467 D15 0.30373 0.00531 0.00000 0.12882 0.12872 0.43244 D16 0.44405 0.00419 0.00000 0.09107 0.09125 0.53530 D17 -1.74172 0.00550 0.00000 0.10530 0.10521 -1.63651 D18 2.53463 0.00459 0.00000 0.10986 0.10982 2.64445 D19 -0.86059 -0.00220 0.00000 -0.04013 -0.03971 -0.90030 D20 -2.97037 -0.00265 0.00000 -0.05614 -0.05594 -3.02631 D21 1.30078 -0.00343 0.00000 -0.05097 -0.05064 1.25014 D22 1.41775 -0.00330 0.00000 -0.06755 -0.06705 1.35071 D23 -0.69203 -0.00375 0.00000 -0.08356 -0.08327 -0.77530 D24 -2.70406 -0.00453 0.00000 -0.07839 -0.07798 -2.78204 D25 -2.86750 -0.00215 0.00000 -0.06614 -0.06581 -2.93331 D26 1.30590 -0.00260 0.00000 -0.08215 -0.08204 1.22387 D27 -0.70613 -0.00338 0.00000 -0.07698 -0.07674 -0.78287 D28 0.06743 -0.00060 0.00000 -0.01754 -0.01739 0.05004 D29 2.92410 0.00009 0.00000 -0.00477 -0.00492 2.91918 D30 -2.83577 -0.00042 0.00000 -0.01678 -0.01647 -2.85224 D31 0.02090 0.00026 0.00000 -0.00400 -0.00400 0.01690 D32 -2.10229 0.00388 0.00000 0.07836 0.07837 -2.02391 D33 -0.11239 0.00350 0.00000 0.06813 0.06792 -0.04447 D34 2.42187 -0.00782 0.00000 0.13270 0.13316 2.55503 D35 0.80231 0.00338 0.00000 0.07629 0.07612 0.87843 D36 2.79221 0.00301 0.00000 0.06605 0.06567 2.85787 D37 -0.95672 -0.00832 0.00000 0.13063 0.13091 -0.82581 D38 -0.70771 -0.00218 0.00000 -0.09189 -0.09138 -0.79909 D39 1.02280 0.01014 0.00000 -0.13917 -0.13928 0.88352 D40 -2.69978 -0.00296 0.00000 -0.08190 -0.08117 -2.78095 D41 2.14916 -0.00159 0.00000 -0.08017 -0.07996 2.06920 D42 -2.40351 0.01074 0.00000 -0.12746 -0.12786 -2.53137 D43 0.15709 -0.00236 0.00000 -0.07019 -0.06975 0.08734 Item Value Threshold Converged? Maximum Force 0.029005 0.000450 NO RMS Force 0.007403 0.000300 NO Maximum Displacement 0.205160 0.001800 NO RMS Displacement 0.063638 0.001200 NO Predicted change in Energy= 1.015011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235569 0.789637 1.855543 2 1 0 2.886663 -0.063536 1.803278 3 1 0 2.737563 1.733535 1.919777 4 6 0 0.980378 0.542966 2.444234 5 1 0 0.408641 1.309936 2.926828 6 1 0 0.849230 -0.440001 2.857550 7 6 0 -0.317448 1.058015 0.062191 8 1 0 -1.182532 1.682762 -0.075457 9 6 0 0.853541 1.481434 -0.502018 10 1 0 0.823557 2.435036 -1.000347 11 6 0 -0.411984 0.042665 1.013108 12 1 0 -1.336446 -0.001859 1.562163 13 1 0 0.085125 -0.899787 0.899253 14 6 0 2.121614 0.956583 -0.231942 15 1 0 2.357265 -0.087455 -0.260471 16 1 0 2.938085 1.611449 -0.480630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074504 0.000000 3 H 1.071012 1.807005 0.000000 4 C 1.408157 2.100617 2.186369 0.000000 5 H 2.180832 3.047849 2.572443 1.071459 0.000000 6 H 2.106647 2.324726 3.028115 1.074362 1.805879 7 C 3.131459 3.815179 3.638688 2.761116 2.965943 8 H 4.026145 4.810151 4.398941 3.510863 3.418267 9 C 2.818986 3.440190 3.078666 3.094707 3.461839 10 H 3.585697 4.284808 3.561271 3.933149 4.106180 11 C 2.877012 3.393629 3.687917 2.058420 2.437565 12 H 3.670399 4.230436 4.442638 2.538220 2.574577 13 H 2.897076 3.060260 3.874439 2.295643 3.016388 14 C 2.097248 2.401679 2.369164 2.938608 3.610673 15 H 2.293822 2.130703 2.866027 3.099787 3.988573 16 H 2.574220 2.832746 2.411859 3.678192 4.254381 6 7 8 9 10 6 H 0.000000 7 C 3.379234 0.000000 8 H 4.151711 1.075930 0.000000 9 C 3.870223 1.367052 2.089995 0.000000 10 H 4.811431 2.080161 2.333609 1.076378 0.000000 11 C 2.285955 1.394315 2.113915 2.442788 3.362143 12 H 2.578211 2.100382 2.354450 3.355151 4.143734 13 H 2.151786 2.166962 3.037527 2.867792 3.908300 14 C 3.621376 2.458827 3.386621 1.398721 2.112161 15 H 3.481452 2.927508 3.962078 2.186537 3.043458 16 H 4.440180 3.346556 4.141102 2.088704 2.328010 11 12 13 14 15 11 C 0.000000 12 H 1.076138 0.000000 13 H 1.071586 1.807370 0.000000 14 C 2.967240 4.011932 2.978758 0.000000 15 H 3.050848 4.119808 2.677212 1.070683 0.000000 16 H 3.989397 5.004735 4.043483 1.075787 1.808893 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 1.461558 -0.757566 -0.151093 2 1 0 1.908153 -1.121981 0.755722 3 1 0 1.511847 -1.434745 -0.979324 4 6 0 1.476610 0.642737 -0.298856 5 1 0 1.457882 1.122108 -1.256914 6 1 0 2.012211 1.181606 0.460752 7 6 0 -1.279371 0.756626 -0.174933 8 1 0 -1.929727 1.301296 -0.836746 9 6 0 -1.352790 -0.607943 -0.212226 10 1 0 -2.025903 -1.028063 -0.939555 11 6 0 -0.254882 1.474018 0.441416 12 1 0 -0.176839 2.511485 0.166380 13 1 0 0.091993 1.247123 1.429592 14 6 0 -0.434226 -1.486957 0.370866 15 1 0 -0.104427 -1.422541 1.387450 16 1 0 -0.446582 -2.481778 -0.038398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617686 3.8305613 2.3236207 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 227.8536190930 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 0.000824 0.006992 -0.031230 Ang= 3.67 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=4724160. 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) = -231.601053393 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006970603 0.004485831 -0.039256278 2 1 0.004901601 0.003292804 0.006066835 3 1 -0.002604995 0.001061482 0.009440796 4 6 -0.033731725 -0.014686939 -0.019170222 5 1 0.005381473 0.003264285 0.001649964 6 1 0.003068647 0.003673645 0.010839140 7 6 0.007887025 0.012111589 -0.015323904 8 1 0.000853176 0.000837560 0.000625534 9 6 -0.017886996 0.003771387 0.000804613 10 1 0.000140076 -0.000678277 -0.001193129 11 6 0.023974344 0.001635502 0.028968068 12 1 -0.000105117 -0.005675689 -0.000573541 13 1 -0.002670423 -0.001463076 -0.008257428 14 6 0.005230261 -0.004195404 0.037191905 15 1 -0.005569291 -0.001625560 -0.009000066 16 1 0.004161342 -0.005809140 -0.002812285 ------------------------------------------------------------------- Cartesian Forces: Max 0.039256278 RMS 0.012577213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020080865 RMS 0.004738696 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06300 -0.00282 0.00212 0.01663 0.01928 Eigenvalues --- 0.02548 0.03021 0.03417 0.03953 0.04536 Eigenvalues --- 0.04717 0.05596 0.05768 0.06759 0.07292 Eigenvalues --- 0.08274 0.08449 0.08846 0.09179 0.09410 Eigenvalues --- 0.10528 0.11448 0.12533 0.15521 0.16158 Eigenvalues --- 0.20243 0.20352 0.21469 0.28287 0.33901 Eigenvalues --- 0.37205 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37253 0.37275 Eigenvalues --- 0.41809 0.476571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.56559 0.56042 -0.21196 -0.20958 0.17641 D34 R3 D37 D5 A26 1 0.16792 -0.16605 0.15599 -0.14339 -0.12103 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.7964 Tangent TS vect // Eig F Eigenval 1 R1 0.00231 0.00234 -0.01145 0.00212 2 R2 0.00052 0.00215 0.00309 -0.00282 3 R3 -0.06784 0.02396 -0.03849 -0.06300 4 R4 -0.28037 0.06822 0.00148 0.01663 5 R5 0.00075 0.00200 -0.00194 0.01928 6 R6 0.00224 0.00268 -0.00024 0.02548 7 R7 -0.27481 0.07925 0.00300 0.03021 8 R8 0.00304 0.00345 0.00202 0.03417 9 R9 -0.02866 0.00105 0.00561 0.03953 10 R10 0.03386 0.00567 -0.00173 0.04536 11 R11 0.00327 0.00276 -0.00104 0.04717 12 R12 0.05554 0.01053 -0.00064 0.05596 13 R13 0.00315 0.00288 0.00003 0.05768 14 R14 0.00081 -0.00070 -0.00001 0.06759 15 R15 0.00035 -0.00061 0.00343 0.07292 16 R16 0.00297 0.00104 0.00143 0.08274 17 A1 -0.00047 -0.00561 0.00108 0.08449 18 A2 0.04752 -0.03404 0.00038 0.08846 19 A3 -0.04912 -0.04777 0.00383 0.09179 20 A4 0.02427 0.01969 -0.00274 0.09410 21 A5 -0.09937 0.04976 -0.00066 0.10528 22 A6 0.00731 0.02935 0.00180 0.11448 23 A7 0.00700 0.02164 0.00099 0.12533 24 A8 0.06667 -0.04181 0.00065 0.15521 25 A9 0.00340 0.03489 -0.00139 0.16158 26 A10 -0.00147 -0.00249 -0.00013 0.20243 27 A11 -0.04252 -0.00859 0.00186 0.20352 28 A12 -0.10402 0.01144 -0.00076 0.21469 29 A13 0.03548 -0.02879 0.00327 0.28287 30 A14 0.03469 -0.04386 -0.00100 0.33901 31 A15 -0.07681 0.07033 -0.00125 0.37205 32 A16 0.01934 -0.02433 -0.00026 0.37222 33 A17 -0.05030 0.05429 -0.00021 0.37230 34 A18 0.01957 -0.02580 0.00018 0.37230 35 A19 -0.02977 0.03953 -0.00003 0.37230 36 A20 -0.03978 0.01429 0.00021 0.37230 37 A21 -0.07802 0.01070 -0.00014 0.37230 38 A22 0.06852 -0.06993 -0.00013 0.37233 39 A23 0.00301 0.04296 0.00019 0.37253 40 A24 0.00150 -0.00274 -0.00123 0.37275 41 A25 -0.03011 0.00643 0.00433 0.41809 42 A26 -0.07844 -0.00463 -0.01547 0.47657 43 A27 -0.04613 0.03924 0.000001000.00000 44 A28 0.03796 0.01326 0.000001000.00000 45 A29 0.04225 -0.03557 0.000001000.00000 46 A30 -0.00422 0.00484 0.000001000.00000 47 D1 0.05259 -0.03263 0.000001000.00000 48 D2 -0.09067 0.01430 0.000001000.00000 49 D3 0.00191 0.00080 0.000001000.00000 50 D4 -0.09062 0.01047 0.000001000.00000 51 D5 -0.23388 0.05740 0.000001000.00000 52 D6 -0.14130 0.04390 0.000001000.00000 53 D7 0.02237 -0.09279 0.000001000.00000 54 D8 -0.12089 -0.04586 0.000001000.00000 55 D9 -0.02831 -0.05936 0.000001000.00000 56 D10 0.16165 -0.12081 0.000001000.00000 57 D11 0.14889 -0.13404 0.000001000.00000 58 D12 0.17403 -0.13960 0.000001000.00000 59 D13 0.15336 -0.12532 0.000001000.00000 60 D14 0.14059 -0.13855 0.000001000.00000 61 D15 0.16574 -0.14411 0.000001000.00000 62 D16 0.13087 -0.06728 0.000001000.00000 63 D17 0.11811 -0.08051 0.000001000.00000 64 D18 0.14325 -0.08607 0.000001000.00000 65 D19 -0.09778 0.19062 0.000001000.00000 66 D20 -0.14344 0.24513 0.000001000.00000 67 D21 -0.12164 0.24402 0.000001000.00000 68 D22 -0.11312 0.22725 0.000001000.00000 69 D23 -0.15879 0.28176 0.000001000.00000 70 D24 -0.13699 0.28065 0.000001000.00000 71 D25 -0.12809 0.22599 0.000001000.00000 72 D26 -0.17375 0.28051 0.000001000.00000 73 D27 -0.15195 0.27939 0.000001000.00000 74 D28 -0.01553 0.00708 0.000001000.00000 75 D29 -0.06156 0.02022 0.000001000.00000 76 D30 0.01165 0.02558 0.000001000.00000 77 D31 -0.03438 0.03873 0.000001000.00000 78 D32 0.13906 -0.14860 0.000001000.00000 79 D33 0.10539 -0.14035 0.000001000.00000 80 D34 0.25450 -0.20348 0.000001000.00000 81 D35 0.11199 -0.16522 0.000001000.00000 82 D36 0.07832 -0.15698 0.000001000.00000 83 D37 0.22743 -0.22010 0.000001000.00000 84 D38 -0.07719 0.09005 0.000001000.00000 85 D39 -0.18379 0.09356 0.000001000.00000 86 D40 -0.02408 0.05658 0.000001000.00000 87 D41 -0.12345 0.10349 0.000001000.00000 88 D42 -0.23005 0.10700 0.000001000.00000 89 D43 -0.07034 0.07002 0.000001000.00000 RFO step: Lambda0=1.255494475D-02 Lambda=-3.19479546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.08324952 RMS(Int)= 0.01539616 Iteration 2 RMS(Cart)= 0.01346795 RMS(Int)= 0.00186949 Iteration 3 RMS(Cart)= 0.00020769 RMS(Int)= 0.00185651 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00185651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00006 0.00000 0.00220 0.00220 2.03272 R2 2.02392 0.00028 0.00000 0.00263 0.00263 2.02655 R3 2.66103 0.00981 0.00000 0.10115 0.10099 2.76202 R4 3.96322 -0.01961 0.00000 -0.15430 -0.15323 3.81000 R5 2.02476 0.00021 0.00000 0.00281 0.00281 2.02757 R6 2.03025 0.00043 0.00000 0.00226 0.00226 2.03251 R7 3.88985 -0.02008 0.00000 -0.11781 -0.11918 3.77067 R8 2.03321 -0.00028 0.00000 0.00094 0.00094 2.03416 R9 2.58335 -0.01451 0.00000 -0.03389 -0.03355 2.54980 R10 2.63487 0.01236 0.00000 0.05489 0.05600 2.69087 R11 2.03406 -0.00005 0.00000 0.00034 0.00034 2.03440 R12 2.64320 0.00839 0.00000 0.03969 0.03882 2.68202 R13 2.03361 0.00003 0.00000 0.00228 0.00228 2.03589 R14 2.02500 0.00093 0.00000 0.00255 0.00255 2.02755 R15 2.02330 0.00060 0.00000 0.00125 0.00125 2.02454 R16 2.03294 0.00027 0.00000 0.00016 0.00016 2.03310 A1 2.00279 0.00038 0.00000 -0.00655 -0.00715 1.99563 A2 2.00575 -0.00206 0.00000 -0.03390 -0.03276 1.97299 A3 1.61853 0.00372 0.00000 -0.02358 -0.02411 1.59442 A4 2.14970 -0.00190 0.00000 0.00177 -0.00169 2.14801 A5 1.58581 0.00356 0.00000 0.07637 0.07896 1.66476 A6 1.96235 -0.00002 0.00000 0.01698 0.01316 1.97551 A7 2.13951 -0.00174 0.00000 0.00007 0.00140 2.14090 A8 2.01519 -0.00191 0.00000 -0.04094 -0.04367 1.97152 A9 1.93356 -0.00182 0.00000 0.03571 0.02999 1.96355 A10 2.00040 0.00004 0.00000 -0.00339 -0.00499 1.99542 A11 1.69732 0.00366 0.00000 -0.00448 -0.00360 1.69372 A12 1.53331 0.00559 0.00000 0.05339 0.05828 1.59159 A13 2.04437 0.00037 0.00000 -0.01954 -0.01930 2.02507 A14 2.04381 0.00134 0.00000 -0.01758 -0.01651 2.02731 A15 2.17135 -0.00180 0.00000 0.03157 0.02978 2.20113 A16 2.02820 0.00150 0.00000 -0.00453 -0.00270 2.02550 A17 2.19033 -0.00249 0.00000 0.01026 0.00657 2.19690 A18 2.03430 0.00101 0.00000 -0.00014 0.00125 2.03554 A19 1.82483 0.00068 0.00000 0.04837 0.04256 1.86739 A20 1.80947 -0.00090 0.00000 0.00754 0.01209 1.82156 A21 1.54463 0.00592 0.00000 0.04700 0.04631 1.59094 A22 2.02232 0.00033 0.00000 -0.05883 -0.05984 1.96247 A23 2.13713 -0.00246 0.00000 0.01460 0.01320 2.15033 A24 2.00021 -0.00094 0.00000 -0.00701 -0.00877 1.99144 A25 1.84556 0.00143 0.00000 0.01159 0.01028 1.85584 A26 1.50770 0.00557 0.00000 0.04405 0.04525 1.55295 A27 1.81039 -0.00037 0.00000 0.03175 0.03218 1.84257 A28 2.16553 -0.00261 0.00000 -0.02268 -0.02522 2.14031 A29 1.99875 -0.00001 0.00000 -0.02468 -0.02400 1.97475 A30 2.00466 -0.00086 0.00000 0.00481 0.00254 2.00720 D1 2.68746 -0.00570 0.00000 -0.13609 -0.13491 2.55256 D2 0.09719 0.00140 0.00000 -0.04684 -0.04788 0.04931 D3 -1.61037 -0.00345 0.00000 -0.11130 -0.11243 -1.72280 D4 0.09071 0.00134 0.00000 -0.05572 -0.05568 0.03502 D5 -2.49957 0.00844 0.00000 0.03353 0.03134 -2.46823 D6 2.07606 0.00359 0.00000 -0.03093 -0.03321 2.04285 D7 -1.77353 -0.00227 0.00000 -0.17365 -0.17458 -1.94811 D8 1.91938 0.00484 0.00000 -0.08440 -0.08755 1.83182 D9 0.21182 -0.00001 0.00000 -0.14886 -0.15210 0.05972 D10 2.60232 0.00303 0.00000 0.03674 0.03533 2.63765 D11 0.43052 0.00393 0.00000 0.04596 0.04586 0.47638 D12 -1.57171 0.00349 0.00000 0.02908 0.02850 -1.54322 D13 -1.67671 0.00376 0.00000 0.03381 0.03139 -1.64532 D14 2.43467 0.00466 0.00000 0.04303 0.04192 2.47659 D15 0.43244 0.00423 0.00000 0.02615 0.02455 0.45700 D16 0.53530 0.00349 0.00000 0.08157 0.08033 0.61562 D17 -1.63651 0.00439 0.00000 0.09079 0.09086 -1.54565 D18 2.64445 0.00396 0.00000 0.07391 0.07349 2.71794 D19 -0.90030 -0.00197 0.00000 0.20713 0.20527 -0.69503 D20 -3.02631 -0.00223 0.00000 0.24828 0.24801 -2.77830 D21 1.25014 -0.00270 0.00000 0.24284 0.24302 1.49316 D22 1.35071 -0.00269 0.00000 0.22138 0.21933 1.57004 D23 -0.77530 -0.00296 0.00000 0.26253 0.26207 -0.51323 D24 -2.78204 -0.00342 0.00000 0.25709 0.25708 -2.52496 D25 -2.93331 -0.00190 0.00000 0.22443 0.22194 -2.71136 D26 1.22387 -0.00217 0.00000 0.26558 0.26468 1.48855 D27 -0.78287 -0.00263 0.00000 0.26014 0.25969 -0.52318 D28 0.05004 -0.00044 0.00000 -0.00579 -0.00704 0.04300 D29 2.91918 -0.00012 0.00000 0.01850 0.01660 2.93578 D30 -2.85224 -0.00014 0.00000 0.02475 0.02440 -2.82783 D31 0.01690 0.00017 0.00000 0.04905 0.04805 0.06495 D32 -2.02391 0.00307 0.00000 -0.10302 -0.10450 -2.12841 D33 -0.04447 0.00257 0.00000 -0.09185 -0.09402 -0.13849 D34 2.55503 -0.00385 0.00000 -0.19885 -0.19819 2.35684 D35 0.87843 0.00266 0.00000 -0.13380 -0.13631 0.74212 D36 2.85787 0.00216 0.00000 -0.12264 -0.12584 2.73204 D37 -0.82581 -0.00426 0.00000 -0.22963 -0.23001 -1.05582 D38 -0.79909 -0.00206 0.00000 0.00642 0.00661 -0.79248 D39 0.88352 0.00503 0.00000 0.06202 0.06110 0.94462 D40 -2.78095 -0.00250 0.00000 -0.02670 -0.02623 -2.80718 D41 2.06920 -0.00168 0.00000 0.03019 0.02983 2.09903 D42 -2.53137 0.00541 0.00000 0.08579 0.08432 -2.44705 D43 0.08734 -0.00212 0.00000 -0.00293 -0.00301 0.08433 Item Value Threshold Converged? Maximum Force 0.020081 0.000450 NO RMS Force 0.004739 0.000300 NO Maximum Displacement 0.365693 0.001800 NO RMS Displacement 0.092575 0.001200 NO Predicted change in Energy=-1.040243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243033 0.846203 1.817212 2 1 0 2.942160 0.030335 1.765737 3 1 0 2.696038 1.808502 1.954367 4 6 0 0.968939 0.470263 2.426825 5 1 0 0.391394 1.147599 3.025880 6 1 0 0.952494 -0.549006 2.769811 7 6 0 -0.296755 1.043165 0.031059 8 1 0 -1.158732 1.655102 -0.171987 9 6 0 0.866589 1.460807 -0.510060 10 1 0 0.827824 2.386911 -1.057608 11 6 0 -0.441228 0.080254 1.070078 12 1 0 -1.367948 0.191657 1.608089 13 1 0 -0.105525 -0.934925 0.981195 14 6 0 2.157264 0.962380 -0.193775 15 1 0 2.402918 -0.079147 -0.245255 16 1 0 2.950359 1.631281 -0.478507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 H 1.072401 1.805003 0.000000 4 C 1.461600 2.127010 2.235390 0.000000 5 H 2.231655 3.056574 2.626084 1.072944 0.000000 6 H 2.125922 2.302731 3.043475 1.075556 1.805235 7 C 3.111215 3.811234 3.638910 2.769457 3.074639 8 H 4.022839 4.817879 4.405016 3.561552 3.589819 9 C 2.772820 3.396101 3.088880 3.101120 3.581449 10 H 3.555445 4.242069 3.591208 3.979287 4.289666 11 C 2.889661 3.454525 3.689342 1.995355 2.378580 12 H 3.675779 4.316006 4.387492 2.491785 2.453414 13 H 3.063832 3.291749 4.040076 2.284486 2.960502 14 C 2.016165 2.307478 2.370804 2.919219 3.676789 15 H 2.266188 2.084912 2.913328 3.081908 4.031310 16 H 2.527248 2.756761 2.452542 3.703369 4.366117 6 7 8 9 10 6 H 0.000000 7 C 3.405347 0.000000 8 H 4.239050 1.076429 0.000000 9 C 3.847633 1.349298 2.062515 0.000000 10 H 4.825380 2.062893 2.294836 1.076559 0.000000 11 C 2.286377 1.423948 2.130184 2.472478 3.384997 12 H 2.698635 2.087952 2.313896 3.330233 4.092248 13 H 2.113643 2.202763 3.024453 2.984691 4.007799 14 C 3.538163 2.465621 3.387650 1.419264 2.131410 15 H 3.378627 2.936693 3.962113 2.191321 3.036821 16 H 4.392799 3.339055 4.120576 2.090970 2.326261 11 12 13 14 15 11 C 0.000000 12 H 1.077347 0.000000 13 H 1.072934 1.804411 0.000000 14 C 3.021197 4.033343 3.178134 0.000000 15 H 3.137623 4.210422 2.920414 1.071342 0.000000 16 H 4.038151 5.007412 4.249067 1.075872 1.810984 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 1.391034 -0.833796 -0.192833 2 1 0 1.841120 -1.260222 0.686173 3 1 0 1.456675 -1.451494 -1.067011 4 6 0 1.490555 0.623747 -0.236831 5 1 0 1.604612 1.168982 -1.153848 6 1 0 2.040137 1.031988 0.592698 7 6 0 -1.273511 0.771767 -0.147850 8 1 0 -1.962393 1.310589 -0.775395 9 6 0 -1.369537 -0.573674 -0.182062 10 1 0 -2.097467 -0.978551 -0.864099 11 6 0 -0.182471 1.522287 0.375581 12 1 0 -0.124172 2.511945 -0.046149 13 1 0 0.134381 1.462760 1.398933 14 6 0 -0.432456 -1.488531 0.364954 15 1 0 -0.113597 -1.447082 1.386905 16 1 0 -0.520968 -2.479720 -0.043958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905255 3.9150735 2.3006265 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 227.2986999877 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= 6.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.002260 -0.002965 0.014305 Ang= 1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724144. 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) = -231.610486745 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0029 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 -0.002400877 0.000919491 -0.057176999 2 1 0.005630535 0.004493494 0.012413759 3 1 -0.003951634 0.000159016 0.011878843 4 6 -0.039133619 -0.013874009 -0.041775357 5 1 0.009721643 0.004486484 0.003822267 6 1 0.003930273 0.004372954 0.013280115 7 6 0.008433457 0.016220028 -0.013395800 8 1 -0.000660211 -0.000767566 0.000076562 9 6 -0.022729436 0.002037509 -0.000335915 10 1 0.000656187 -0.002342836 -0.003731751 11 6 0.040108282 0.007021331 0.041147671 12 1 -0.000565821 -0.008465250 0.001035334 13 1 -0.004971119 -0.001457490 -0.012086587 14 6 0.004853671 -0.005053378 0.059919070 15 1 -0.004676777 -0.001611508 -0.014750272 16 1 0.005755445 -0.006138270 -0.000320941 ------------------------------------------------------------------- Cartesian Forces: Max 0.059919070 RMS 0.018287458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035876334 RMS 0.007111469 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06450 -0.00170 0.00455 0.01665 0.01918 Eigenvalues --- 0.02530 0.03003 0.03472 0.03924 0.04686 Eigenvalues --- 0.04766 0.05480 0.05871 0.06880 0.07092 Eigenvalues --- 0.08344 0.08575 0.08919 0.09249 0.09390 Eigenvalues --- 0.10835 0.11724 0.12616 0.15515 0.16171 Eigenvalues --- 0.20497 0.20906 0.21412 0.28520 0.33952 Eigenvalues --- 0.37210 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37253 0.37281 Eigenvalues --- 0.41894 0.477101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.56675 0.56066 -0.19990 -0.19850 0.18102 D34 D37 R3 D5 A26 1 0.17130 0.16243 -0.15216 -0.14545 -0.12480 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00381 -0.00142 -0.06142 -0.06450 2 R2 0.00161 -0.00362 0.00726 -0.00170 3 R3 -0.05427 -0.15216 -0.01334 0.00455 4 R4 -0.32485 0.56675 0.00021 0.01665 5 R5 0.00198 -0.00356 -0.00243 0.01918 6 R6 0.00373 -0.00269 0.00114 0.02530 7 R7 -0.31006 0.56066 0.00404 0.03003 8 R8 0.00431 0.00248 -0.00184 0.03472 9 R9 -0.04258 0.08582 0.00650 0.03924 10 R10 0.05095 -0.11587 0.00051 0.04686 11 R11 0.00440 0.00203 0.00037 0.04766 12 R12 0.06157 -0.10103 0.00153 0.05480 13 R13 0.00493 -0.00124 0.00036 0.05871 14 R14 0.00197 -0.00865 -0.00079 0.06880 15 R15 0.00090 -0.00617 0.00141 0.07092 16 R16 0.00394 -0.00101 0.00100 0.08344 17 A1 0.00210 0.00829 0.00333 0.08575 18 A2 0.05018 0.03833 0.00077 0.08919 19 A3 -0.08253 -0.09064 0.00365 0.09249 20 A4 0.04200 0.04892 -0.00431 0.09390 21 A5 -0.09379 -0.05951 -0.00019 0.10835 22 A6 0.01091 -0.01792 0.00228 0.11724 23 A7 0.02660 0.04515 0.00053 0.12616 24 A8 0.06511 0.04263 -0.00078 0.15515 25 A9 0.01395 -0.01572 -0.00231 0.16171 26 A10 0.00235 0.01175 -0.00110 0.20497 27 A11 -0.06467 -0.06697 -0.00224 0.20906 28 A12 -0.11318 -0.08650 -0.00107 0.21412 29 A13 0.02505 -0.01834 -0.01325 0.28520 30 A14 0.02507 -0.03344 0.00209 0.33952 31 A15 -0.06351 0.05073 0.00043 0.37210 32 A16 0.01774 -0.02192 -0.00053 0.37223 33 A17 -0.04918 0.04660 -0.00014 0.37230 34 A18 0.01912 -0.02356 0.00014 0.37230 35 A19 -0.01988 -0.04155 0.00034 0.37230 36 A20 -0.04877 -0.00236 -0.00019 0.37230 37 A21 -0.08895 -0.10692 -0.00031 0.37230 38 A22 0.05939 0.01110 0.00064 0.37233 39 A23 0.02946 0.06613 0.00003 0.37253 40 A24 0.00598 0.01931 -0.00041 0.37281 41 A25 -0.03336 -0.04577 -0.00075 0.41894 42 A26 -0.09334 -0.12480 -0.01336 0.47710 43 A27 -0.04742 0.00907 0.000001000.00000 44 A28 0.04668 0.05603 0.000001000.00000 45 A29 0.04899 0.02585 0.000001000.00000 46 A30 0.00546 0.01543 0.000001000.00000 47 D1 0.06948 0.18102 0.000001000.00000 48 D2 -0.08430 0.01651 0.000001000.00000 49 D3 0.01110 0.10669 0.000001000.00000 50 D4 -0.08889 0.01906 0.000001000.00000 51 D5 -0.24267 -0.14545 0.000001000.00000 52 D6 -0.14727 -0.05527 0.000001000.00000 53 D7 0.00202 0.08230 0.000001000.00000 54 D8 -0.15175 -0.08221 0.000001000.00000 55 D9 -0.05636 0.00797 0.000001000.00000 56 D10 0.16383 -0.02411 0.000001000.00000 57 D11 0.15215 -0.03277 0.000001000.00000 58 D12 0.17994 -0.01239 0.000001000.00000 59 D13 0.15002 -0.03025 0.000001000.00000 60 D14 0.13834 -0.03891 0.000001000.00000 61 D15 0.16613 -0.01854 0.000001000.00000 62 D16 0.14568 -0.01838 0.000001000.00000 63 D17 0.13400 -0.02704 0.000001000.00000 64 D18 0.16179 -0.00667 0.000001000.00000 65 D19 -0.05946 -0.00056 0.000001000.00000 66 D20 -0.09405 0.00726 0.000001000.00000 67 D21 -0.06726 0.01877 0.000001000.00000 68 D22 -0.06213 0.00243 0.000001000.00000 69 D23 -0.09673 0.01025 0.000001000.00000 70 D24 -0.06993 0.02176 0.000001000.00000 71 D25 -0.08138 -0.00361 0.000001000.00000 72 D26 -0.11598 0.00421 0.000001000.00000 73 D27 -0.08918 0.01572 0.000001000.00000 74 D28 -0.01077 -0.00071 0.000001000.00000 75 D29 -0.06684 0.00041 0.000001000.00000 76 D30 0.04381 0.01021 0.000001000.00000 77 D31 -0.01227 0.01133 0.000001000.00000 78 D32 0.13485 0.03409 0.000001000.00000 79 D33 0.09544 0.01257 0.000001000.00000 80 D34 0.24998 0.17130 0.000001000.00000 81 D35 0.08018 0.02522 0.000001000.00000 82 D36 0.04077 0.00370 0.000001000.00000 83 D37 0.19532 0.16243 0.000001000.00000 84 D38 -0.08922 -0.03404 0.000001000.00000 85 D39 -0.21072 -0.19990 0.000001000.00000 86 D40 -0.03731 -0.03061 0.000001000.00000 87 D41 -0.14583 -0.03264 0.000001000.00000 88 D42 -0.26733 -0.19850 0.000001000.00000 89 D43 -0.09392 -0.02920 0.000001000.00000 RFO step: Lambda0=3.711757128D-02 Lambda=-1.55866563D-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)= 0.07867022 RMS(Int)= 0.00366528 Iteration 2 RMS(Cart)= 0.00434836 RMS(Int)= 0.00104538 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00104536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 -0.00034 0.00000 -0.00230 -0.00230 2.03043 R2 2.02655 -0.00001 0.00000 -0.00300 -0.00300 2.02355 R3 2.76202 -0.00319 0.00000 -0.07208 -0.07146 2.69056 R4 3.81000 -0.03549 0.00000 0.16403 0.16420 3.97420 R5 2.02757 -0.00027 0.00000 -0.00288 -0.00288 2.02469 R6 2.03251 0.00003 0.00000 -0.00332 -0.00332 2.02918 R7 3.77067 -0.03588 0.00000 0.17274 0.17303 3.94370 R8 2.03416 0.00008 0.00000 -0.00106 -0.00106 2.03310 R9 2.54980 -0.01689 0.00000 0.02570 0.02507 2.57487 R10 2.69087 0.01063 0.00000 -0.04166 -0.04209 2.64878 R11 2.03440 -0.00014 0.00000 -0.00142 -0.00142 2.03299 R12 2.68202 0.01147 0.00000 -0.04221 -0.04249 2.63954 R13 2.03589 0.00013 0.00000 -0.00224 -0.00224 2.03365 R14 2.02755 0.00082 0.00000 -0.00276 -0.00276 2.02479 R15 2.02454 0.00120 0.00000 -0.00171 -0.00171 2.02284 R16 2.03310 0.00051 0.00000 -0.00121 -0.00121 2.03189 A1 1.99563 0.00055 0.00000 0.00791 0.00651 2.00214 A2 1.97299 -0.00376 0.00000 0.03399 0.03329 2.00627 A3 1.59442 0.00676 0.00000 -0.01359 -0.01219 1.58224 A4 2.14801 -0.00360 0.00000 0.00977 0.00773 2.15574 A5 1.66476 0.00540 0.00000 -0.03820 -0.03791 1.62685 A6 1.97551 0.00006 0.00000 -0.03153 -0.03274 1.94277 A7 2.14090 -0.00360 0.00000 0.00383 0.00231 2.14322 A8 1.97152 -0.00403 0.00000 0.03830 0.03772 2.00924 A9 1.96355 0.00249 0.00000 -0.01623 -0.01724 1.94631 A10 1.99542 0.00052 0.00000 0.00948 0.00775 2.00316 A11 1.69372 0.00359 0.00000 -0.03225 -0.03158 1.66214 A12 1.59159 0.00623 0.00000 -0.03484 -0.03405 1.55755 A13 2.02507 0.00278 0.00000 0.00931 0.01096 2.03602 A14 2.02731 0.00178 0.00000 0.01220 0.01397 2.04127 A15 2.20113 -0.00473 0.00000 -0.02174 -0.02532 2.17581 A16 2.02550 0.00251 0.00000 0.00788 0.00941 2.03491 A17 2.19690 -0.00362 0.00000 -0.01812 -0.02148 2.17543 A18 2.03554 0.00094 0.00000 0.00841 0.01000 2.04555 A19 1.86739 0.00076 0.00000 -0.03111 -0.03303 1.83436 A20 1.82156 -0.00060 0.00000 -0.01399 -0.01233 1.80923 A21 1.59094 0.00755 0.00000 -0.04668 -0.04655 1.54439 A22 1.96247 0.00050 0.00000 0.04238 0.04220 2.00467 A23 2.15033 -0.00392 0.00000 0.00472 0.00222 2.15255 A24 1.99144 -0.00161 0.00000 0.00882 0.00721 1.99865 A25 1.85584 0.00137 0.00000 -0.02724 -0.02969 1.82615 A26 1.55295 0.00852 0.00000 -0.04050 -0.03993 1.51303 A27 1.84257 -0.00171 0.00000 -0.02101 -0.01919 1.82338 A28 2.14031 -0.00379 0.00000 0.00805 0.00625 2.14657 A29 1.97475 0.00070 0.00000 0.03812 0.03780 2.01254 A30 2.00720 -0.00203 0.00000 0.00454 0.00284 2.01003 D1 2.55256 -0.01103 0.00000 0.04696 0.04788 2.60044 D2 0.04931 0.00026 0.00000 -0.04086 -0.04080 0.00851 D3 -1.72280 -0.00644 0.00000 -0.01019 -0.00941 -1.73222 D4 0.03502 0.00015 0.00000 -0.04295 -0.04302 -0.00800 D5 -2.46823 0.01144 0.00000 -0.13077 -0.13171 -2.59993 D6 2.04285 0.00473 0.00000 -0.10010 -0.10032 1.94253 D7 -1.94811 -0.00481 0.00000 0.03191 0.03248 -1.91563 D8 1.83182 0.00648 0.00000 -0.05591 -0.05620 1.77563 D9 0.05972 -0.00023 0.00000 -0.02524 -0.02482 0.03490 D10 2.63765 0.00301 0.00000 0.12821 0.12838 2.76604 D11 0.47638 0.00387 0.00000 0.13828 0.13821 0.61459 D12 -1.54322 0.00363 0.00000 0.14812 0.14805 -1.39516 D13 -1.64532 0.00471 0.00000 0.13198 0.13177 -1.51355 D14 2.47659 0.00558 0.00000 0.14205 0.14160 2.61819 D15 0.45700 0.00533 0.00000 0.15189 0.15144 0.60844 D16 0.61562 0.00389 0.00000 0.10439 0.10466 0.72028 D17 -1.54565 0.00475 0.00000 0.11445 0.11448 -1.43117 D18 2.71794 0.00450 0.00000 0.12429 0.12433 2.84226 D19 -0.69503 -0.00382 0.00000 -0.07084 -0.07062 -0.76565 D20 -2.77830 -0.00445 0.00000 -0.09794 -0.09763 -2.87593 D21 1.49316 -0.00490 0.00000 -0.09146 -0.09095 1.40221 D22 1.57004 -0.00456 0.00000 -0.09517 -0.09515 1.47489 D23 -0.51323 -0.00518 0.00000 -0.12227 -0.12216 -0.63539 D24 -2.52496 -0.00563 0.00000 -0.11579 -0.11548 -2.64043 D25 -2.71136 -0.00284 0.00000 -0.09323 -0.09313 -2.80450 D26 1.48855 -0.00347 0.00000 -0.12033 -0.12014 1.36841 D27 -0.52318 -0.00392 0.00000 -0.11385 -0.11346 -0.63664 D28 0.04300 -0.00083 0.00000 -0.00640 -0.00642 0.03658 D29 2.93578 -0.00146 0.00000 -0.01372 -0.01433 2.92145 D30 -2.82783 -0.00044 0.00000 -0.00774 -0.00733 -2.83516 D31 0.06495 -0.00107 0.00000 -0.01506 -0.01524 0.04971 D32 -2.12841 0.00186 0.00000 0.10672 0.10638 -2.02203 D33 -0.13849 0.00185 0.00000 0.09362 0.09293 -0.04556 D34 2.35684 -0.00657 0.00000 0.18748 0.18827 2.54510 D35 0.74212 0.00161 0.00000 0.10767 0.10685 0.84897 D36 2.73204 0.00160 0.00000 0.09456 0.09340 2.82544 D37 -1.05582 -0.00682 0.00000 0.18842 0.18874 -0.86708 D38 -0.79248 -0.00111 0.00000 -0.10349 -0.10257 -0.89506 D39 0.94462 0.00899 0.00000 -0.17007 -0.17041 0.77421 D40 -2.80718 -0.00025 0.00000 -0.08152 -0.08021 -2.88739 D41 2.09903 -0.00156 0.00000 -0.11094 -0.11063 1.98840 D42 -2.44705 0.00855 0.00000 -0.17752 -0.17847 -2.62552 D43 0.08433 -0.00069 0.00000 -0.08897 -0.08827 -0.00394 Item Value Threshold Converged? Maximum Force 0.035876 0.000450 NO RMS Force 0.007111 0.000300 NO Maximum Displacement 0.274006 0.001800 NO RMS Displacement 0.079628 0.001200 NO Predicted change in Energy= 8.639194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240263 0.870866 1.865949 2 1 0 2.977898 0.091009 1.819363 3 1 0 2.640179 1.862759 1.919435 4 6 0 1.000288 0.490442 2.453234 5 1 0 0.382263 1.174880 2.998696 6 1 0 0.948318 -0.528253 2.788797 7 6 0 -0.309247 1.076758 0.047938 8 1 0 -1.153362 1.731904 -0.077547 9 6 0 0.869077 1.486113 -0.500298 10 1 0 0.867146 2.447205 -0.983687 11 6 0 -0.433356 0.055833 1.000305 12 1 0 -1.359533 0.058498 1.548315 13 1 0 0.014278 -0.911213 0.888512 14 6 0 2.112357 0.908409 -0.232879 15 1 0 2.268091 -0.150112 -0.199374 16 1 0 2.964164 1.486283 -0.543700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074455 0.000000 3 H 1.070815 1.806424 0.000000 4 C 1.423785 2.114777 2.203960 0.000000 5 H 2.197204 3.050070 2.595412 1.071419 0.000000 6 H 2.116200 2.332914 3.055343 1.073798 1.806969 7 C 3.138082 3.861991 3.580421 2.800732 3.032291 8 H 4.004404 4.833023 4.289058 3.547434 3.483058 9 C 2.803177 3.431365 3.022213 3.119604 3.546380 10 H 3.534221 4.226585 3.451571 3.957155 4.208717 11 C 2.926065 3.508383 3.681902 2.086918 2.431270 12 H 3.703966 4.346014 4.403497 2.564022 2.526612 13 H 3.014332 3.264043 3.956398 2.320606 2.989997 14 C 2.103057 2.372551 2.412848 2.937107 3.675229 15 H 2.304068 2.153431 2.946091 3.008981 3.942030 16 H 2.590208 2.744275 2.512715 3.718888 4.394514 6 7 8 9 10 6 H 0.000000 7 C 3.416114 0.000000 8 H 4.212041 1.075868 0.000000 9 C 3.857731 1.362565 2.080719 0.000000 10 H 4.805369 2.079970 2.327058 1.075810 0.000000 11 C 2.334285 1.401675 2.118817 2.448232 3.368411 12 H 2.685004 2.095492 2.342268 3.346880 4.132197 13 H 2.151784 2.182490 3.046756 2.899421 3.938462 14 C 3.542529 2.443638 3.371527 1.396782 2.117110 15 H 3.288458 2.865143 3.906810 2.173712 3.053497 16 H 4.384921 3.351562 4.151102 2.095537 2.348285 11 12 13 14 15 11 C 0.000000 12 H 1.076163 0.000000 13 H 1.071472 1.806389 0.000000 14 C 2.954367 3.993623 2.995075 0.000000 15 H 2.963015 4.032070 2.615806 1.070440 0.000000 16 H 3.996659 5.010934 4.062148 1.075232 1.811316 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 1.485782 -0.717791 -0.214554 2 1 0 1.970253 -1.153054 0.640014 3 1 0 1.501500 -1.325657 -1.095972 4 6 0 1.479890 0.705731 -0.241318 5 1 0 1.498079 1.269138 -1.152460 6 1 0 1.966806 1.179328 0.590344 7 6 0 -1.320438 0.686632 -0.197767 8 1 0 -1.974346 1.179226 -0.895798 9 6 0 -1.317074 -0.675744 -0.220171 10 1 0 -1.942664 -1.146789 -0.957816 11 6 0 -0.342438 1.476190 0.422563 12 1 0 -0.317431 2.502347 0.099293 13 1 0 -0.009933 1.318883 1.428917 14 6 0 -0.369595 -1.478051 0.419818 15 1 0 -0.032054 -1.296812 1.419348 16 1 0 -0.356975 -2.508413 0.112704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3462720 3.7851032 2.3130681 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 227.2114170231 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.000542 0.005669 -0.035589 Ang= 4.13 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=4724181. 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) = -231.601316834 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0025 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 -0.003902518 -0.002805301 -0.033814759 2 1 0.004301245 0.003635868 0.006843146 3 1 -0.003755485 0.001181930 0.008463936 4 6 -0.020778858 -0.008862817 -0.026257908 5 1 0.005767935 0.003803575 0.001678764 6 1 0.002502056 0.002688066 0.010025678 7 6 0.003426488 0.008780392 -0.005683725 8 1 -0.000137986 0.000033250 0.001098751 9 6 -0.011858027 0.001732657 -0.001296722 10 1 0.000521068 -0.001156693 -0.002267027 11 6 0.021960968 0.006072040 0.023739749 12 1 -0.000281961 -0.006623890 -0.000025636 13 1 -0.001226362 -0.000256742 -0.008252999 14 6 0.004226692 -0.001276047 0.035131074 15 1 -0.004589900 -0.001824435 -0.008967035 16 1 0.003824647 -0.005121852 -0.000415285 ------------------------------------------------------------------- Cartesian Forces: Max 0.035131074 RMS 0.010769238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020720514 RMS 0.004277409 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06603 0.00046 0.00620 0.01680 0.01932 Eigenvalues --- 0.02536 0.02990 0.03370 0.03912 0.04593 Eigenvalues --- 0.04744 0.05608 0.05844 0.06725 0.07290 Eigenvalues --- 0.08295 0.08420 0.08826 0.09183 0.09390 Eigenvalues --- 0.10502 0.11414 0.12503 0.15482 0.16146 Eigenvalues --- 0.20241 0.20659 0.21146 0.28485 0.33787 Eigenvalues --- 0.37210 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37253 0.37280 Eigenvalues --- 0.41913 0.476651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.56905 0.56180 -0.20256 -0.19957 0.18320 D34 D37 R3 D5 A26 1 0.17508 0.16790 -0.16090 -0.13785 -0.11919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00176 -0.00119 -0.03503 -0.06603 2 R2 0.00032 -0.00349 0.00284 0.00046 3 R3 -0.04623 -0.16090 -0.01272 0.00620 4 R4 -0.29256 0.56905 0.00019 0.01680 5 R5 0.00056 -0.00352 -0.00176 0.01932 6 R6 0.00150 -0.00203 0.00042 0.02536 7 R7 -0.27082 0.56180 0.00288 0.02990 8 R8 0.00232 0.00245 0.00093 0.03370 9 R9 -0.02671 0.08464 0.00502 0.03912 10 R10 0.04387 -0.11792 -0.00028 0.04593 11 R11 0.00230 0.00210 0.00020 0.04744 12 R12 0.05990 -0.09978 0.00029 0.05608 13 R13 0.00244 -0.00096 0.00016 0.05844 14 R14 0.00058 -0.00846 0.00065 0.06725 15 R15 0.00017 -0.00562 0.00235 0.07290 16 R16 0.00207 -0.00071 -0.00134 0.08295 17 A1 -0.00073 0.00306 0.00118 0.08420 18 A2 0.04021 0.03341 0.00064 0.08826 19 A3 -0.03738 -0.08965 0.00496 0.09183 20 A4 0.01543 0.04044 -0.00046 0.09390 21 A5 -0.07131 -0.05438 -0.00089 0.10502 22 A6 -0.00090 -0.01417 0.00212 0.11414 23 A7 -0.00334 0.03876 0.00078 0.12503 24 A8 0.05991 0.03656 -0.00046 0.15482 25 A9 0.00477 -0.01413 -0.00204 0.16146 26 A10 -0.00109 0.00566 0.00058 0.20241 27 A11 -0.03618 -0.06622 -0.00072 0.20659 28 A12 -0.07830 -0.07891 -0.00081 0.21146 29 A13 0.03346 -0.01347 -0.01002 0.28485 30 A14 0.03429 -0.03217 0.00206 0.33787 31 A15 -0.07375 0.04469 0.00056 0.37210 32 A16 0.02271 -0.01785 -0.00032 0.37223 33 A17 -0.05340 0.04156 -0.00024 0.37230 34 A18 0.02355 -0.02235 0.00009 0.37230 35 A19 -0.01892 -0.04387 0.00029 0.37230 36 A20 -0.03443 -0.00224 -0.00003 0.37230 37 A21 -0.05834 -0.10181 -0.00030 0.37230 38 A22 0.05784 0.00855 0.00029 0.37233 39 A23 -0.00292 0.05850 -0.00016 0.37253 40 A24 0.00074 0.01349 0.00055 0.37280 41 A25 -0.03849 -0.05012 -0.00129 0.41913 42 A26 -0.05205 -0.11919 -0.00632 0.47665 43 A27 -0.03302 0.00963 0.000001000.00000 44 A28 0.02360 0.04898 0.000001000.00000 45 A29 0.04021 0.02415 0.000001000.00000 46 A30 -0.00322 0.00824 0.000001000.00000 47 D1 -0.01575 0.18320 0.000001000.00000 48 D2 -0.12651 0.02165 0.000001000.00000 49 D3 -0.06357 0.10681 0.000001000.00000 50 D4 -0.12956 0.02371 0.000001000.00000 51 D5 -0.24032 -0.13785 0.000001000.00000 52 D6 -0.17739 -0.05269 0.000001000.00000 53 D7 -0.04165 0.08355 0.000001000.00000 54 D8 -0.15241 -0.07800 0.000001000.00000 55 D9 -0.08947 0.00715 0.000001000.00000 56 D10 0.20526 -0.02134 0.000001000.00000 57 D11 0.19896 -0.03440 0.000001000.00000 58 D12 0.21761 -0.01273 0.000001000.00000 59 D13 0.19927 -0.02639 0.000001000.00000 60 D14 0.19297 -0.03945 0.000001000.00000 61 D15 0.21162 -0.01778 0.000001000.00000 62 D16 0.17806 -0.01502 0.000001000.00000 63 D17 0.17176 -0.02808 0.000001000.00000 64 D18 0.19041 -0.00641 0.000001000.00000 65 D19 -0.04381 -0.00287 0.000001000.00000 66 D20 -0.08476 0.00804 0.000001000.00000 67 D21 -0.06773 0.02034 0.000001000.00000 68 D22 -0.06644 -0.00217 0.000001000.00000 69 D23 -0.10739 0.00873 0.000001000.00000 70 D24 -0.09036 0.02103 0.000001000.00000 71 D25 -0.07596 -0.00580 0.000001000.00000 72 D26 -0.11691 0.00511 0.000001000.00000 73 D27 -0.09988 0.01740 0.000001000.00000 74 D28 -0.02453 -0.00184 0.000001000.00000 75 D29 -0.05313 0.00047 0.000001000.00000 76 D30 -0.00474 0.00798 0.000001000.00000 77 D31 -0.03334 0.01028 0.000001000.00000 78 D32 0.11429 0.03826 0.000001000.00000 79 D33 0.08949 0.01256 0.000001000.00000 80 D34 0.20176 0.17508 0.000001000.00000 81 D35 0.09427 0.03108 0.000001000.00000 82 D36 0.06946 0.00539 0.000001000.00000 83 D37 0.18173 0.16790 0.000001000.00000 84 D38 -0.08831 -0.03724 0.000001000.00000 85 D39 -0.17105 -0.20256 0.000001000.00000 86 D40 -0.04382 -0.02911 0.000001000.00000 87 D41 -0.11726 -0.03424 0.000001000.00000 88 D42 -0.20000 -0.19957 0.000001000.00000 89 D43 -0.07278 -0.02611 0.000001000.00000 RFO step: Lambda0=1.512222287D-02 Lambda=-1.15038219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.08346551 RMS(Int)= 0.00394590 Iteration 2 RMS(Cart)= 0.00490544 RMS(Int)= 0.00113369 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00113364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00002 0.00000 -0.00093 -0.00093 2.02949 R2 2.02355 0.00012 0.00000 -0.00217 -0.00217 2.02138 R3 2.69056 -0.00430 0.00000 -0.09051 -0.08948 2.60109 R4 3.97420 -0.02035 0.00000 0.16762 0.16806 4.14226 R5 2.02469 -0.00004 0.00000 -0.00221 -0.00221 2.02248 R6 2.02918 0.00046 0.00000 -0.00059 -0.00059 2.02860 R7 3.94370 -0.02072 0.00000 0.16440 0.16466 4.10837 R8 2.03310 0.00000 0.00000 -0.00149 -0.00149 2.03161 R9 2.57487 -0.00859 0.00000 0.03003 0.02899 2.60386 R10 2.64878 0.00467 0.00000 -0.04809 -0.04896 2.59982 R11 2.03299 -0.00002 0.00000 -0.00100 -0.00100 2.03199 R12 2.63954 0.00649 0.00000 -0.04291 -0.04317 2.59636 R13 2.03365 0.00021 0.00000 -0.00108 -0.00108 2.03257 R14 2.02479 0.00058 0.00000 -0.00229 -0.00229 2.02250 R15 2.02284 0.00086 0.00000 -0.00023 -0.00023 2.02261 R16 2.03189 0.00040 0.00000 -0.00035 -0.00035 2.03154 A1 2.00214 0.00080 0.00000 0.00417 0.00344 2.00559 A2 2.00627 -0.00185 0.00000 0.03441 0.03393 2.04020 A3 1.58224 0.00344 0.00000 -0.01704 -0.01589 1.56634 A4 2.15574 -0.00254 0.00000 -0.00714 -0.00794 2.14780 A5 1.62685 0.00341 0.00000 -0.02014 -0.02011 1.60674 A6 1.94277 0.00064 0.00000 -0.02270 -0.02393 1.91884 A7 2.14322 -0.00169 0.00000 -0.00175 -0.00317 2.14005 A8 2.00924 -0.00263 0.00000 0.03254 0.03248 2.04173 A9 1.94631 0.00094 0.00000 -0.02544 -0.02689 1.91942 A10 2.00316 0.00054 0.00000 0.00198 0.00133 2.00450 A11 1.66214 0.00198 0.00000 -0.03154 -0.03118 1.63096 A12 1.55755 0.00472 0.00000 -0.00154 -0.00066 1.55688 A13 2.03602 0.00203 0.00000 0.01709 0.01900 2.05503 A14 2.04127 0.00074 0.00000 0.01304 0.01510 2.05637 A15 2.17581 -0.00287 0.00000 -0.02897 -0.03322 2.14258 A16 2.03491 0.00180 0.00000 0.01616 0.01764 2.05255 A17 2.17543 -0.00230 0.00000 -0.02810 -0.03168 2.14374 A18 2.04555 0.00037 0.00000 0.00973 0.01151 2.05706 A19 1.83436 0.00014 0.00000 -0.03922 -0.04246 1.79190 A20 1.80923 -0.00026 0.00000 -0.01032 -0.00770 1.80153 A21 1.54439 0.00475 0.00000 -0.03675 -0.03674 1.50766 A22 2.00467 0.00057 0.00000 0.04494 0.04491 2.04958 A23 2.15255 -0.00236 0.00000 -0.00535 -0.00766 2.14489 A24 1.99865 -0.00078 0.00000 0.00453 0.00331 2.00195 A25 1.82615 -0.00026 0.00000 -0.03619 -0.03844 1.78771 A26 1.51303 0.00576 0.00000 -0.02549 -0.02557 1.48745 A27 1.82338 -0.00062 0.00000 -0.01789 -0.01549 1.80789 A28 2.14657 -0.00199 0.00000 0.00077 -0.00067 2.14590 A29 2.01254 0.00062 0.00000 0.04024 0.03970 2.05224 A30 2.01003 -0.00119 0.00000 -0.00290 -0.00399 2.00605 D1 2.60044 -0.00657 0.00000 0.07404 0.07468 2.67512 D2 0.00851 0.00073 0.00000 0.00790 0.00792 0.01643 D3 -1.73222 -0.00421 0.00000 0.00795 0.00860 -1.72361 D4 -0.00800 0.00057 0.00000 0.00675 0.00684 -0.00116 D5 -2.59993 0.00787 0.00000 -0.05938 -0.05992 -2.65985 D6 1.94253 0.00294 0.00000 -0.05933 -0.05924 1.88329 D7 -1.91563 -0.00297 0.00000 0.05781 0.05803 -1.85760 D8 1.77563 0.00433 0.00000 -0.00833 -0.00872 1.76690 D9 0.03490 -0.00060 0.00000 -0.00828 -0.00804 0.02686 D10 2.76604 0.00271 0.00000 0.11738 0.11755 2.88359 D11 0.61459 0.00323 0.00000 0.12726 0.12717 0.74175 D12 -1.39516 0.00301 0.00000 0.13787 0.13807 -1.25709 D13 -1.51355 0.00387 0.00000 0.11964 0.11966 -1.39389 D14 2.61819 0.00439 0.00000 0.12953 0.12928 2.74747 D15 0.60844 0.00417 0.00000 0.14013 0.14018 0.74862 D16 0.72028 0.00307 0.00000 0.09214 0.09232 0.81260 D17 -1.43117 0.00358 0.00000 0.10202 0.10193 -1.32924 D18 2.84226 0.00336 0.00000 0.11263 0.11284 2.95510 D19 -0.76565 -0.00278 0.00000 -0.09135 -0.09153 -0.85718 D20 -2.87593 -0.00337 0.00000 -0.11981 -0.11994 -2.99587 D21 1.40221 -0.00376 0.00000 -0.11422 -0.11397 1.28824 D22 1.47489 -0.00318 0.00000 -0.12244 -0.12222 1.35266 D23 -0.63539 -0.00377 0.00000 -0.15090 -0.15063 -0.78602 D24 -2.64043 -0.00416 0.00000 -0.14531 -0.14466 -2.78510 D25 -2.80450 -0.00214 0.00000 -0.12147 -0.12157 -2.92606 D26 1.36841 -0.00273 0.00000 -0.14993 -0.14997 1.21843 D27 -0.63664 -0.00312 0.00000 -0.14435 -0.14400 -0.78064 D28 0.03658 -0.00055 0.00000 -0.01677 -0.01666 0.01992 D29 2.92145 -0.00109 0.00000 -0.02499 -0.02583 2.89562 D30 -2.83516 -0.00034 0.00000 -0.02445 -0.02333 -2.85849 D31 0.04971 -0.00087 0.00000 -0.03267 -0.03251 0.01721 D32 -2.02203 0.00178 0.00000 0.11859 0.11822 -1.90381 D33 -0.04556 0.00183 0.00000 0.10395 0.10318 0.05762 D34 2.54510 -0.00341 0.00000 0.19421 0.19506 2.74016 D35 0.84897 0.00174 0.00000 0.12683 0.12544 0.97441 D36 2.82544 0.00180 0.00000 0.11219 0.11040 2.93584 D37 -0.86708 -0.00345 0.00000 0.20245 0.20228 -0.66480 D38 -0.89506 -0.00083 0.00000 -0.08592 -0.08424 -0.97930 D39 0.77421 0.00546 0.00000 -0.14172 -0.14144 0.63277 D40 -2.88739 -0.00022 0.00000 -0.06127 -0.05954 -2.94693 D41 1.98840 -0.00118 0.00000 -0.09338 -0.09264 1.89576 D42 -2.62552 0.00511 0.00000 -0.14918 -0.14984 -2.77536 D43 -0.00394 -0.00057 0.00000 -0.06872 -0.06794 -0.07187 Item Value Threshold Converged? Maximum Force 0.020721 0.000450 NO RMS Force 0.004277 0.000300 NO Maximum Displacement 0.284518 0.001800 NO RMS Displacement 0.084971 0.001200 NO Predicted change in Energy= 2.903862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.224828 0.889890 1.911313 2 1 0 2.991348 0.139364 1.860805 3 1 0 2.580855 1.898558 1.906538 4 6 0 1.026847 0.519152 2.478740 5 1 0 0.372576 1.219842 2.954549 6 1 0 0.951469 -0.487756 2.843195 7 6 0 -0.317411 1.111120 0.075886 8 1 0 -1.142594 1.799576 0.045919 9 6 0 0.872705 1.511205 -0.491720 10 1 0 0.915081 2.498011 -0.916748 11 6 0 -0.412170 0.031769 0.923683 12 1 0 -1.331249 -0.091005 1.468765 13 1 0 0.147806 -0.869284 0.782313 14 6 0 2.059653 0.854302 -0.274156 15 1 0 2.126385 -0.209087 -0.172515 16 1 0 2.962694 1.335723 -0.603507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073962 0.000000 3 H 1.069668 1.807031 0.000000 4 C 1.376436 2.094122 2.155253 0.000000 5 H 2.151289 3.036721 2.536824 1.070248 0.000000 6 H 2.094697 2.349357 3.037552 1.073486 1.806490 7 C 3.143360 3.883057 3.517284 2.816232 2.962195 8 H 3.955597 4.810363 4.163624 3.502082 3.330459 9 C 2.826453 3.450358 2.969757 3.135532 3.494538 10 H 3.507053 4.193913 3.332430 3.931630 4.112781 11 C 2.943729 3.531814 3.661844 2.174055 2.480274 12 H 3.715331 4.346448 4.410733 2.636846 2.613215 13 H 2.946753 3.204098 3.852863 2.361849 3.022181 14 C 2.191991 2.436648 2.473368 2.959299 3.661200 15 H 2.357919 2.236956 2.995192 2.961160 3.859561 16 H 2.658484 2.739513 2.600560 3.730220 4.402488 6 7 8 9 10 6 H 0.000000 7 C 3.438671 0.000000 8 H 4.176331 1.075080 0.000000 9 C 3.888921 1.377905 2.105622 0.000000 10 H 4.801386 2.104241 2.376671 1.075282 0.000000 11 C 2.411212 1.375767 2.104550 2.417230 3.351288 12 H 2.693932 2.100733 2.373684 3.356783 4.176084 13 H 2.244699 2.153477 3.054541 2.795597 3.848921 14 C 3.570304 2.416385 3.354157 1.373936 2.103509 15 H 3.248476 2.788689 3.843001 2.152442 3.057698 16 H 4.387466 3.357248 4.182141 2.100320 2.375238 11 12 13 14 15 11 C 0.000000 12 H 1.075590 0.000000 13 H 1.070259 1.806804 0.000000 14 C 2.867278 3.928052 2.782450 0.000000 15 H 2.775594 3.829227 2.293977 1.070317 0.000000 16 H 3.927125 4.976727 3.834859 1.075045 1.808757 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 1.511649 -0.708585 -0.224497 2 1 0 1.981182 -1.187068 0.614542 3 1 0 1.460697 -1.303530 -1.111985 4 6 0 1.522602 0.667687 -0.242740 5 1 0 1.481671 1.232913 -1.150636 6 1 0 2.012898 1.161733 0.574513 7 6 0 -1.293283 0.709894 -0.255828 8 1 0 -1.846244 1.224628 -1.020733 9 6 0 -1.314201 -0.667813 -0.266252 10 1 0 -1.867714 -1.151755 -1.050889 11 6 0 -0.380698 1.435095 0.474930 12 1 0 -0.311776 2.489720 0.275155 13 1 0 -0.053509 1.142434 1.451020 14 6 0 -0.438679 -1.431586 0.467104 15 1 0 -0.096866 -1.151114 1.441824 16 1 0 -0.404678 -2.486119 0.260885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4288095 3.6691196 2.3420037 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 227.6988137108 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= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.001125 0.008363 0.005656 Ang= -1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724195. 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) = -231.601036643 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.006121649 -0.002163358 -0.008970006 2 1 0.002936976 0.002415259 0.001498472 3 1 -0.003059039 0.001674810 0.002210049 4 6 -0.008056909 -0.005977808 -0.001625328 5 1 0.001763238 0.002850029 -0.000938913 6 1 -0.001199364 0.000739460 0.003836752 7 6 -0.005429300 -0.000303974 0.002583019 8 1 0.000045391 0.000053167 0.000115203 9 6 0.004061707 0.002780965 -0.002470950 10 1 -0.000094169 -0.000641477 -0.001247578 11 6 0.000127820 0.002386821 0.005105508 12 1 0.000648655 -0.003505779 0.000046689 13 1 0.001210018 0.000852030 -0.003466583 14 6 0.002686208 0.002449209 0.005741806 15 1 -0.003523661 -0.000518298 -0.002478149 16 1 0.001760780 -0.003091059 0.000060008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008970006 RMS 0.003206170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006512266 RMS 0.001456216 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07149 0.00087 0.01000 0.01716 0.01957 Eigenvalues --- 0.02568 0.02987 0.03305 0.03952 0.04558 Eigenvalues --- 0.04725 0.05728 0.05975 0.06562 0.07685 Eigenvalues --- 0.08206 0.08259 0.08734 0.09041 0.09412 Eigenvalues --- 0.10168 0.11146 0.12351 0.15453 0.16115 Eigenvalues --- 0.20030 0.20371 0.20905 0.28564 0.33615 Eigenvalues --- 0.37210 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37253 0.37279 Eigenvalues --- 0.41963 0.476681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57139 0.56571 -0.20650 -0.19922 0.18313 D34 D37 R3 D5 R10 1 0.17888 0.17533 -0.14730 -0.13960 -0.11885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00089 -0.00064 -0.00591 -0.07149 2 R2 -0.00007 -0.00267 0.00091 0.00087 3 R3 -0.03520 -0.14730 -0.00753 0.01000 4 R4 -0.29852 0.57139 0.00013 0.01716 5 R5 0.00006 -0.00293 -0.00082 0.01957 6 R6 0.00078 -0.00108 -0.00047 0.02568 7 R7 -0.27309 0.56571 0.00078 0.02987 8 R8 0.00114 0.00222 0.00096 0.03305 9 R9 -0.02050 0.09350 0.00101 0.03952 10 R10 0.04278 -0.11885 0.00043 0.04558 11 R11 0.00119 0.00181 -0.00062 0.04725 12 R12 0.06605 -0.09959 -0.00189 0.05728 13 R13 0.00126 -0.00121 -0.00036 0.05975 14 R14 0.00006 -0.00792 -0.00039 0.06562 15 R15 0.00007 -0.00555 -0.00083 0.07685 16 R16 0.00114 -0.00065 -0.00125 0.08206 17 A1 -0.00090 -0.00079 -0.00102 0.08259 18 A2 0.03238 0.03595 -0.00004 0.08734 19 A3 -0.00704 -0.08507 0.00219 0.09041 20 A4 -0.00141 0.03019 -0.00148 0.09412 21 A5 -0.05398 -0.05447 -0.00094 0.10168 22 A6 -0.00590 -0.01333 -0.00041 0.11146 23 A7 -0.02293 0.02838 0.00005 0.12351 24 A8 0.05505 0.03911 -0.00002 0.15453 25 A9 -0.00122 -0.01351 -0.00053 0.16115 26 A10 -0.00157 0.00212 0.00018 0.20030 27 A11 -0.01541 -0.06627 -0.00019 0.20371 28 A12 -0.05081 -0.07543 -0.00200 0.20905 29 A13 0.04077 -0.01016 0.00483 0.28564 30 A14 0.04085 -0.02791 0.00083 0.33615 31 A15 -0.08285 0.03772 -0.00052 0.37210 32 A16 0.02603 -0.01472 0.00038 0.37223 33 A17 -0.05630 0.03658 -0.00030 0.37230 34 A18 0.02655 -0.01958 0.00006 0.37230 35 A19 -0.01904 -0.04753 0.00023 0.37230 36 A20 -0.02272 -0.00069 -0.00005 0.37230 37 A21 -0.03440 -0.09870 0.00013 0.37231 38 A22 0.05561 0.01091 -0.00048 0.37234 39 A23 -0.02380 0.04624 0.00011 0.37253 40 A24 -0.00175 0.00890 0.00030 0.37279 41 A25 -0.04192 -0.05330 0.00446 0.41963 42 A26 -0.02183 -0.11375 0.00528 0.47668 43 A27 -0.01973 0.01011 0.000001000.00000 44 A28 0.01050 0.03730 0.000001000.00000 45 A29 0.03136 0.02595 0.000001000.00000 46 A30 -0.00749 0.00316 0.000001000.00000 47 D1 -0.07547 0.18313 0.000001000.00000 48 D2 -0.14755 0.02000 0.000001000.00000 49 D3 -0.11039 0.10134 0.000001000.00000 50 D4 -0.14930 0.02353 0.000001000.00000 51 D5 -0.22139 -0.13960 0.000001000.00000 52 D6 -0.18422 -0.05825 0.000001000.00000 53 D7 -0.07251 0.08882 0.000001000.00000 54 D8 -0.14459 -0.07431 0.000001000.00000 55 D9 -0.10743 0.00704 0.000001000.00000 56 D10 0.22316 -0.01068 0.000001000.00000 57 D11 0.21872 -0.02296 0.000001000.00000 58 D12 0.23176 -0.00052 0.000001000.00000 59 D13 0.22137 -0.01531 0.000001000.00000 60 D14 0.21692 -0.02759 0.000001000.00000 61 D15 0.22996 -0.00515 0.000001000.00000 62 D16 0.19219 -0.01201 0.000001000.00000 63 D17 0.18775 -0.02429 0.000001000.00000 64 D18 0.20079 -0.00185 0.000001000.00000 65 D19 -0.02880 -0.00660 0.000001000.00000 66 D20 -0.07294 0.00166 0.000001000.00000 67 D21 -0.06239 0.01518 0.000001000.00000 68 D22 -0.06254 -0.01249 0.000001000.00000 69 D23 -0.10668 -0.00423 0.000001000.00000 70 D24 -0.09613 0.00929 0.000001000.00000 71 D25 -0.06736 -0.01572 0.000001000.00000 72 D26 -0.11150 -0.00747 0.000001000.00000 73 D27 -0.10094 0.00605 0.000001000.00000 74 D28 -0.03412 -0.00369 0.000001000.00000 75 D29 -0.04567 0.00284 0.000001000.00000 76 D30 -0.03578 0.00239 0.000001000.00000 77 D31 -0.04733 0.00893 0.000001000.00000 78 D32 0.09380 0.03929 0.000001000.00000 79 D33 0.07913 0.01235 0.000001000.00000 80 D34 0.15486 0.17888 0.000001000.00000 81 D35 0.09543 0.03573 0.000001000.00000 82 D36 0.08076 0.00879 0.000001000.00000 83 D37 0.15649 0.17533 0.000001000.00000 84 D38 -0.07361 -0.04221 0.000001000.00000 85 D39 -0.12516 -0.20650 0.000001000.00000 86 D40 -0.03632 -0.03129 0.000001000.00000 87 D41 -0.08530 -0.03493 0.000001000.00000 88 D42 -0.13686 -0.19922 0.000001000.00000 89 D43 -0.04802 -0.02401 0.000001000.00000 RFO step: Lambda0=4.859461976D-04 Lambda=-4.55482593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05763814 RMS(Int)= 0.00220108 Iteration 2 RMS(Cart)= 0.00251712 RMS(Int)= 0.00040641 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00040639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 0.00034 0.00000 0.00154 0.00154 2.03103 R2 2.02138 0.00055 0.00000 0.00188 0.00188 2.02326 R3 2.60109 0.00651 0.00000 0.02583 0.02624 2.62732 R4 4.14226 -0.00255 0.00000 0.02533 0.02542 4.16768 R5 2.02248 0.00037 0.00000 0.00133 0.00133 2.02381 R6 2.02860 0.00069 0.00000 0.00251 0.00251 2.03111 R7 4.10837 -0.00236 0.00000 0.03572 0.03589 4.14426 R8 2.03161 0.00000 0.00000 -0.00194 -0.00194 2.02967 R9 2.60386 0.00607 0.00000 0.03348 0.03307 2.63694 R10 2.59982 0.00094 0.00000 -0.00772 -0.00803 2.59180 R11 2.03199 -0.00010 0.00000 -0.00187 -0.00187 2.03012 R12 2.59636 0.00160 0.00000 -0.01099 -0.01110 2.58526 R13 2.03257 -0.00013 0.00000 -0.00082 -0.00082 2.03175 R14 2.02250 0.00037 0.00000 0.00143 0.00143 2.02393 R15 2.02261 0.00006 0.00000 0.00090 0.00090 2.02350 R16 2.03154 0.00008 0.00000 0.00001 0.00001 2.03155 A1 2.00559 0.00023 0.00000 0.00263 0.00270 2.00829 A2 2.04020 0.00061 0.00000 0.04503 0.04514 2.08534 A3 1.56634 0.00082 0.00000 0.01220 0.01264 1.57899 A4 2.14780 -0.00159 0.00000 -0.03708 -0.03746 2.11033 A5 1.60674 0.00089 0.00000 -0.01352 -0.01466 1.59209 A6 1.91884 0.00013 0.00000 -0.01794 -0.01874 1.90010 A7 2.14005 -0.00122 0.00000 -0.02977 -0.03053 2.10952 A8 2.04173 0.00034 0.00000 0.03990 0.04011 2.08184 A9 1.91942 0.00046 0.00000 -0.01526 -0.01602 1.90340 A10 2.00450 0.00017 0.00000 0.00278 0.00292 2.00742 A11 1.63096 0.00025 0.00000 -0.02577 -0.02655 1.60441 A12 1.55688 0.00097 0.00000 0.01851 0.01849 1.57537 A13 2.05503 0.00007 0.00000 0.01166 0.01197 2.06700 A14 2.05637 0.00014 0.00000 0.02075 0.02117 2.07754 A15 2.14258 -0.00019 0.00000 -0.02397 -0.02533 2.11726 A16 2.05255 0.00008 0.00000 0.01503 0.01534 2.06789 A17 2.14374 0.00004 0.00000 -0.02496 -0.02602 2.11772 A18 2.05706 -0.00008 0.00000 0.01625 0.01662 2.07368 A19 1.79190 -0.00054 0.00000 -0.01970 -0.02051 1.77140 A20 1.80153 0.00015 0.00000 -0.00176 -0.00106 1.80048 A21 1.50766 0.00125 0.00000 -0.00707 -0.00773 1.49992 A22 2.04958 0.00103 0.00000 0.04399 0.04419 2.09377 A23 2.14489 -0.00135 0.00000 -0.03380 -0.03414 2.11075 A24 2.00195 -0.00013 0.00000 -0.00030 -0.00029 2.00166 A25 1.78771 -0.00051 0.00000 -0.01705 -0.01812 1.76959 A26 1.48745 0.00175 0.00000 0.01317 0.01301 1.50047 A27 1.80789 -0.00003 0.00000 -0.00825 -0.00734 1.80055 A28 2.14590 -0.00136 0.00000 -0.03293 -0.03279 2.11311 A29 2.05224 0.00100 0.00000 0.03751 0.03759 2.08983 A30 2.00605 -0.00022 0.00000 -0.00195 -0.00193 2.00411 D1 2.67512 -0.00148 0.00000 0.01620 0.01606 2.69117 D2 0.01643 0.00010 0.00000 -0.01580 -0.01575 0.00068 D3 -1.72361 -0.00150 0.00000 -0.04757 -0.04710 -1.77071 D4 -0.00116 0.00024 0.00000 -0.01176 -0.01172 -0.01288 D5 -2.65985 0.00181 0.00000 -0.04376 -0.04353 -2.70338 D6 1.88329 0.00022 0.00000 -0.07553 -0.07487 1.80842 D7 -1.85760 -0.00013 0.00000 0.04131 0.04095 -1.81664 D8 1.76690 0.00144 0.00000 0.00931 0.00914 1.77604 D9 0.02686 -0.00015 0.00000 -0.02247 -0.02220 0.00466 D10 2.88359 0.00132 0.00000 0.12236 0.12243 3.00602 D11 0.74175 0.00237 0.00000 0.15409 0.15409 0.89585 D12 -1.25709 0.00220 0.00000 0.15326 0.15331 -1.10378 D13 -1.39389 0.00160 0.00000 0.12530 0.12532 -1.26856 D14 2.74747 0.00265 0.00000 0.15702 0.15698 2.90445 D15 0.74862 0.00248 0.00000 0.15619 0.15620 0.90482 D16 0.81260 0.00030 0.00000 0.07213 0.07238 0.88497 D17 -1.32924 0.00135 0.00000 0.10385 0.10403 -1.22520 D18 2.95510 0.00118 0.00000 0.10302 0.10325 3.05836 D19 -0.85718 -0.00024 0.00000 -0.03523 -0.03535 -0.89254 D20 -2.99587 -0.00122 0.00000 -0.07494 -0.07514 -3.07101 D21 1.28824 -0.00138 0.00000 -0.07294 -0.07305 1.21519 D22 1.35266 -0.00132 0.00000 -0.08661 -0.08639 1.26628 D23 -0.78602 -0.00230 0.00000 -0.12632 -0.12617 -0.91219 D24 -2.78510 -0.00246 0.00000 -0.12433 -0.12408 -2.90918 D25 -2.92606 -0.00109 0.00000 -0.08304 -0.08299 -3.00905 D26 1.21843 -0.00206 0.00000 -0.12275 -0.12277 1.09566 D27 -0.78064 -0.00223 0.00000 -0.12075 -0.12068 -0.90132 D28 0.01992 -0.00030 0.00000 -0.00626 -0.00631 0.01361 D29 2.89562 -0.00014 0.00000 0.02412 0.02368 2.91930 D30 -2.85849 -0.00043 0.00000 -0.04690 -0.04655 -2.90505 D31 0.01721 -0.00027 0.00000 -0.01652 -0.01656 0.00064 D32 -1.90381 0.00011 0.00000 0.02347 0.02337 -1.88044 D33 0.05762 0.00041 0.00000 0.02855 0.02837 0.08599 D34 2.74016 -0.00070 0.00000 0.05429 0.05415 2.79432 D35 0.97441 0.00022 0.00000 0.06283 0.06249 1.03690 D36 2.93584 0.00052 0.00000 0.06791 0.06749 3.00333 D37 -0.66480 -0.00058 0.00000 0.09366 0.09327 -0.57153 D38 -0.97930 -0.00004 0.00000 -0.05256 -0.05205 -1.03135 D39 0.63277 0.00141 0.00000 -0.05589 -0.05562 0.57715 D40 -2.94693 -0.00013 0.00000 -0.04846 -0.04786 -2.99479 D41 1.89576 0.00014 0.00000 -0.02230 -0.02218 1.87358 D42 -2.77536 0.00160 0.00000 -0.02563 -0.02575 -2.80110 D43 -0.07187 0.00006 0.00000 -0.01820 -0.01799 -0.08986 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.220536 0.001800 NO RMS Displacement 0.058224 0.001200 NO Predicted change in Energy=-2.711669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232269 0.900266 1.917051 2 1 0 3.049153 0.202951 1.877131 3 1 0 2.514562 1.932321 1.878419 4 6 0 1.027212 0.510361 2.490464 5 1 0 0.361744 1.233597 2.915933 6 1 0 0.930932 -0.484211 2.886426 7 6 0 -0.320576 1.144711 0.109239 8 1 0 -1.141028 1.837837 0.104116 9 6 0 0.885482 1.538583 -0.471665 10 1 0 0.953810 2.525057 -0.891551 11 6 0 -0.399904 0.025181 0.897545 12 1 0 -1.305120 -0.188870 1.436739 13 1 0 0.219424 -0.827541 0.706823 14 6 0 2.035452 0.823218 -0.278239 15 1 0 2.011477 -0.241100 -0.163140 16 1 0 2.973934 1.219020 -0.622230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074776 0.000000 3 H 1.070662 1.810113 0.000000 4 C 1.390320 2.135164 2.146807 0.000000 5 H 2.146564 3.059985 2.489834 1.070954 0.000000 6 H 2.133059 2.444939 3.059998 1.074816 1.809893 7 C 3.137667 3.920131 3.433415 2.808766 2.889808 8 H 3.942703 4.834672 4.064531 3.486849 3.244956 9 C 2.815537 3.461536 2.886490 3.138716 3.441385 10 H 3.487498 4.177109 3.234195 3.937310 4.063907 11 C 2.955250 3.589873 3.618482 2.193046 2.472705 12 H 3.732297 4.393992 4.391412 2.653117 2.643835 13 H 2.915735 3.230929 3.775861 2.371472 3.024684 14 C 2.205442 2.461289 2.472010 2.963131 3.629386 15 H 2.382994 2.331665 3.024040 2.928325 3.791707 16 H 2.664511 2.699049 2.640657 3.739090 4.397993 6 7 8 9 10 6 H 0.000000 7 C 3.454334 0.000000 8 H 4.174467 1.074054 0.000000 9 C 3.920527 1.395407 2.127867 0.000000 10 H 4.830044 2.128614 2.419084 1.074292 0.000000 11 C 2.446682 1.371519 2.112940 2.411916 3.358986 12 H 2.681184 2.123681 2.431122 3.380064 4.229551 13 H 2.318359 2.130371 3.052593 2.725987 3.786031 14 C 3.597838 2.409225 3.356437 1.368062 2.107690 15 H 3.244462 2.726377 3.785722 2.128456 3.049732 16 H 4.402899 3.375555 4.224148 2.118118 2.420571 11 12 13 14 15 11 C 0.000000 12 H 1.075158 0.000000 13 H 1.071017 1.806907 0.000000 14 C 2.819626 3.889074 2.644486 0.000000 15 H 2.647776 3.682684 2.076584 1.070791 0.000000 16 H 3.888155 4.952960 3.679961 1.075053 1.808048 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 1.513529 -0.716982 -0.233860 2 1 0 2.004962 -1.251415 0.558616 3 1 0 1.392781 -1.266513 -1.144768 4 6 0 1.531392 0.673223 -0.235377 5 1 0 1.436442 1.222934 -1.149567 6 1 0 2.037913 1.193301 0.557203 7 6 0 -1.276457 0.717440 -0.291871 8 1 0 -1.807425 1.238088 -1.066849 9 6 0 -1.301143 -0.677749 -0.291566 10 1 0 -1.839489 -1.180774 -1.073392 11 6 0 -0.397976 1.414916 0.497345 12 1 0 -0.307881 2.480732 0.388334 13 1 0 -0.094971 1.035712 1.452054 14 6 0 -0.450789 -1.404215 0.496304 15 1 0 -0.137766 -1.040431 1.453525 16 1 0 -0.395902 -2.471437 0.378990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342726 3.6500861 2.3650854 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 227.6591577123 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000023 0.002145 0.000285 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.602881554 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009373087 -0.004371813 0.001112202 2 1 -0.000565570 0.000568189 0.001515679 3 1 -0.001176688 0.000134320 0.002126032 4 6 0.008489241 0.000828312 -0.006105209 5 1 0.001774434 0.001026588 -0.000041655 6 1 0.001141740 0.001197575 0.001178212 7 6 0.001690160 0.000232007 -0.002915856 8 1 -0.000050971 0.000230053 0.000292394 9 6 -0.005087374 0.000469065 0.000793700 10 1 -0.000532734 0.000022512 -0.000297523 11 6 0.000965414 0.000958731 0.002280205 12 1 0.000368099 -0.000033952 -0.000662621 13 1 -0.000895300 -0.000054529 -0.000939149 14 6 0.003613324 -0.000426720 0.002684200 15 1 -0.000088239 0.000039626 -0.000945504 16 1 -0.000272448 -0.000819963 -0.000075108 ------------------------------------------------------------------- Cartesian Forces: Max 0.009373087 RMS 0.002522786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012177093 RMS 0.001516115 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07124 0.00118 0.01219 0.01718 0.01941 Eigenvalues --- 0.02580 0.03017 0.03281 0.03982 0.04578 Eigenvalues --- 0.04685 0.05715 0.06157 0.06517 0.07918 Eigenvalues --- 0.08198 0.08209 0.08668 0.08929 0.09406 Eigenvalues --- 0.10009 0.11020 0.12275 0.15557 0.16182 Eigenvalues --- 0.19835 0.20172 0.20889 0.29113 0.33523 Eigenvalues --- 0.37210 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37254 0.37283 Eigenvalues --- 0.42010 0.476841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57314 0.56875 -0.20263 -0.19763 0.18158 D34 D37 R3 D5 R10 1 0.17803 0.17068 -0.15575 -0.13601 -0.11979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00051 -0.00111 -0.00051 -0.07124 2 R2 0.00007 -0.00280 0.00021 0.00118 3 R3 -0.01338 -0.15575 -0.00114 0.01219 4 R4 -0.33138 0.57314 0.00004 0.01718 5 R5 0.00010 -0.00315 -0.00045 0.01941 6 R6 0.00051 -0.00151 0.00029 0.02580 7 R7 -0.30141 0.56875 0.00043 0.03017 8 R8 0.00043 0.00236 0.00122 0.03281 9 R9 -0.01819 0.09151 0.00095 0.03982 10 R10 0.05037 -0.11979 0.00042 0.04578 11 R11 0.00046 0.00189 -0.00066 0.04685 12 R12 0.07720 -0.09756 -0.00226 0.05715 13 R13 0.00055 -0.00156 -0.00040 0.06157 14 R14 0.00011 -0.00808 -0.00040 0.06517 15 R15 0.00008 -0.00564 -0.00032 0.07918 16 R16 0.00054 -0.00091 -0.00013 0.08198 17 A1 0.00092 -0.00145 0.00103 0.08209 18 A2 0.02646 0.03400 -0.00004 0.08668 19 A3 0.01614 -0.08328 0.00297 0.08929 20 A4 -0.01354 0.02728 -0.00164 0.09406 21 A5 -0.04164 -0.05432 -0.00101 0.10009 22 A6 -0.00712 -0.01014 -0.00073 0.11020 23 A7 -0.03684 0.02383 -0.00024 0.12275 24 A8 0.05112 0.03817 -0.00027 0.15557 25 A9 -0.00225 -0.01184 0.00056 0.16182 26 A10 -0.00007 0.00169 0.00047 0.19835 27 A11 0.00064 -0.06551 -0.00032 0.20172 28 A12 -0.03158 -0.07428 0.00168 0.20889 29 A13 0.04304 -0.00867 -0.01216 0.29113 30 A14 0.04367 -0.02631 0.00283 0.33523 31 A15 -0.08417 0.03380 0.00003 0.37210 32 A16 0.02662 -0.01460 -0.00021 0.37224 33 A17 -0.05406 0.03428 -0.00010 0.37230 34 A18 0.02745 -0.01821 0.00003 0.37230 35 A19 -0.01221 -0.04887 -0.00013 0.37230 36 A20 -0.01573 0.00127 0.00001 0.37230 37 A21 -0.01391 -0.09889 0.00024 0.37231 38 A22 0.05167 0.00969 0.00062 0.37235 39 A23 -0.03632 0.04417 0.00050 0.37254 40 A24 -0.00161 0.00755 -0.00122 0.37283 41 A25 -0.04004 -0.05510 -0.00219 0.42010 42 A26 0.00334 -0.11480 -0.00364 0.47684 43 A27 -0.01007 0.01198 0.000001000.00000 44 A28 0.00273 0.03674 0.000001000.00000 45 A29 0.02397 0.02571 0.000001000.00000 46 A30 -0.00760 0.00217 0.000001000.00000 47 D1 -0.13069 0.18158 0.000001000.00000 48 D2 -0.16692 0.02032 0.000001000.00000 49 D3 -0.15024 0.10207 0.000001000.00000 50 D4 -0.16730 0.02524 0.000001000.00000 51 D5 -0.20353 -0.13601 0.000001000.00000 52 D6 -0.18685 -0.05427 0.000001000.00000 53 D7 -0.10296 0.08760 0.000001000.00000 54 D8 -0.13919 -0.07365 0.000001000.00000 55 D9 -0.12250 0.00809 0.000001000.00000 56 D10 0.22794 -0.01199 0.000001000.00000 57 D11 0.22605 -0.02527 0.000001000.00000 58 D12 0.23341 -0.00202 0.000001000.00000 59 D13 0.22851 -0.01675 0.000001000.00000 60 D14 0.22662 -0.03002 0.000001000.00000 61 D15 0.23398 -0.00678 0.000001000.00000 62 D16 0.19439 -0.01265 0.000001000.00000 63 D17 0.19250 -0.02593 0.000001000.00000 64 D18 0.19986 -0.00269 0.000001000.00000 65 D19 -0.00652 -0.00680 0.000001000.00000 66 D20 -0.05200 0.00279 0.000001000.00000 67 D21 -0.04679 0.01721 0.000001000.00000 68 D22 -0.04708 -0.01265 0.000001000.00000 69 D23 -0.09256 -0.00306 0.000001000.00000 70 D24 -0.08735 0.01135 0.000001000.00000 71 D25 -0.04838 -0.01523 0.000001000.00000 72 D26 -0.09386 -0.00564 0.000001000.00000 73 D27 -0.08864 0.00877 0.000001000.00000 74 D28 -0.03955 -0.00402 0.000001000.00000 75 D29 -0.03550 0.00046 0.000001000.00000 76 D30 -0.05867 0.00553 0.000001000.00000 77 D31 -0.05462 0.01000 0.000001000.00000 78 D32 0.06400 0.04088 0.000001000.00000 79 D33 0.05961 0.01225 0.000001000.00000 80 D34 0.09615 0.17803 0.000001000.00000 81 D35 0.08302 0.03354 0.000001000.00000 82 D36 0.07863 0.00490 0.000001000.00000 83 D37 0.11517 0.17068 0.000001000.00000 84 D38 -0.05596 -0.04075 0.000001000.00000 85 D39 -0.07583 -0.20263 0.000001000.00000 86 D40 -0.02629 -0.02861 0.000001000.00000 87 D41 -0.05206 -0.03575 0.000001000.00000 88 D42 -0.07192 -0.19763 0.000001000.00000 89 D43 -0.02239 -0.02361 0.000001000.00000 RFO step: Lambda0=3.627312065D-06 Lambda=-1.05578221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669101 RMS(Int)= 0.00019638 Iteration 2 RMS(Cart)= 0.00019746 RMS(Int)= 0.00004670 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00085 0.00000 -0.00228 -0.00228 2.02875 R2 2.02326 -0.00026 0.00000 -0.00048 -0.00048 2.02278 R3 2.62732 -0.01218 0.00000 -0.05155 -0.05156 2.57576 R4 4.16768 -0.00027 0.00000 0.00743 0.00740 4.17508 R5 2.02381 -0.00043 0.00000 -0.00100 -0.00100 2.02281 R6 2.03111 -0.00078 0.00000 -0.00217 -0.00217 2.02893 R7 4.14426 0.00045 0.00000 0.02128 0.02130 4.16556 R8 2.02967 0.00019 0.00000 0.00043 0.00043 2.03010 R9 2.63694 -0.00359 0.00000 -0.00305 -0.00304 2.63390 R10 2.59180 -0.00010 0.00000 -0.00117 -0.00118 2.59062 R11 2.03012 0.00010 0.00000 0.00004 0.00004 2.03016 R12 2.58526 0.00325 0.00000 0.00901 0.00903 2.59430 R13 2.03175 -0.00064 0.00000 -0.00191 -0.00191 2.02984 R14 2.02393 -0.00031 0.00000 -0.00047 -0.00047 2.02346 R15 2.02350 -0.00014 0.00000 -0.00015 -0.00015 2.02335 R16 2.03155 -0.00052 0.00000 -0.00136 -0.00136 2.03019 A1 2.00829 0.00075 0.00000 0.00479 0.00463 2.01291 A2 2.08534 -0.00029 0.00000 0.00748 0.00737 2.09272 A3 1.57899 0.00020 0.00000 0.01174 0.01173 1.59071 A4 2.11033 -0.00120 0.00000 -0.02168 -0.02171 2.08862 A5 1.59209 0.00070 0.00000 0.01097 0.01104 1.60313 A6 1.90010 0.00101 0.00000 0.00158 0.00151 1.90161 A7 2.10952 -0.00102 0.00000 -0.02185 -0.02187 2.08765 A8 2.08184 -0.00039 0.00000 0.00820 0.00800 2.08984 A9 1.90340 0.00107 0.00000 0.00626 0.00615 1.90956 A10 2.00742 0.00069 0.00000 0.00507 0.00504 2.01246 A11 1.60441 0.00014 0.00000 -0.00452 -0.00450 1.59991 A12 1.57537 0.00060 0.00000 0.02009 0.01994 1.59532 A13 2.06700 0.00009 0.00000 -0.00152 -0.00158 2.06541 A14 2.07754 0.00021 0.00000 0.00022 0.00013 2.07767 A15 2.11726 -0.00047 0.00000 -0.00289 -0.00295 2.11431 A16 2.06789 -0.00038 0.00000 -0.00340 -0.00344 2.06445 A17 2.11772 -0.00042 0.00000 -0.00288 -0.00284 2.11488 A18 2.07368 0.00069 0.00000 0.00492 0.00490 2.07858 A19 1.77140 0.00026 0.00000 0.00309 0.00306 1.77445 A20 1.80048 0.00065 0.00000 0.00374 0.00372 1.80419 A21 1.49992 0.00011 0.00000 0.00088 0.00092 1.50084 A22 2.09377 -0.00049 0.00000 0.00195 0.00194 2.09571 A23 2.11075 0.00009 0.00000 -0.00266 -0.00267 2.10808 A24 2.00166 0.00000 0.00000 -0.00281 -0.00282 1.99884 A25 1.76959 -0.00027 0.00000 -0.00248 -0.00247 1.76711 A26 1.50047 0.00015 0.00000 0.00162 0.00157 1.50204 A27 1.80055 0.00067 0.00000 0.00311 0.00311 1.80366 A28 2.11311 -0.00010 0.00000 -0.00805 -0.00804 2.10507 A29 2.08983 0.00010 0.00000 0.01124 0.01122 2.10105 A30 2.00411 -0.00023 0.00000 -0.00494 -0.00494 1.99917 D1 2.69117 -0.00154 0.00000 -0.02620 -0.02618 2.66499 D2 0.00068 0.00012 0.00000 -0.00595 -0.00592 -0.00525 D3 -1.77071 -0.00113 0.00000 -0.03866 -0.03867 -1.80938 D4 -0.01288 0.00022 0.00000 -0.00283 -0.00285 -0.01573 D5 -2.70338 0.00188 0.00000 0.01742 0.01741 -2.68597 D6 1.80842 0.00063 0.00000 -0.01530 -0.01534 1.79308 D7 -1.81664 -0.00077 0.00000 -0.00713 -0.00709 -1.82373 D8 1.77604 0.00089 0.00000 0.01312 0.01317 1.78922 D9 0.00466 -0.00036 0.00000 -0.01959 -0.01958 -0.01492 D10 3.00602 -0.00019 0.00000 0.03127 0.03126 3.03727 D11 0.89585 -0.00010 0.00000 0.03927 0.03925 0.93510 D12 -1.10378 0.00008 0.00000 0.04390 0.04388 -1.05990 D13 -1.26856 0.00058 0.00000 0.03659 0.03662 -1.23194 D14 2.90445 0.00066 0.00000 0.04459 0.04462 2.94907 D15 0.90482 0.00085 0.00000 0.04921 0.04924 0.95407 D16 0.88497 -0.00018 0.00000 0.01809 0.01810 0.90307 D17 -1.22520 -0.00009 0.00000 0.02609 0.02609 -1.19911 D18 3.05836 0.00009 0.00000 0.03071 0.03072 3.08907 D19 -0.89254 -0.00010 0.00000 0.01581 0.01587 -0.87666 D20 -3.07101 0.00006 0.00000 0.01080 0.01086 -3.06015 D21 1.21519 0.00002 0.00000 0.01339 0.01345 1.22864 D22 1.26628 -0.00087 0.00000 -0.00833 -0.00833 1.25794 D23 -0.91219 -0.00070 0.00000 -0.01335 -0.01335 -0.92554 D24 -2.90918 -0.00075 0.00000 -0.01076 -0.01076 -2.91994 D25 -3.00905 -0.00016 0.00000 -0.00256 -0.00260 -3.01165 D26 1.09566 0.00001 0.00000 -0.00758 -0.00762 1.08804 D27 -0.90132 -0.00003 0.00000 -0.00499 -0.00503 -0.90635 D28 0.01361 -0.00038 0.00000 -0.01187 -0.01184 0.00177 D29 2.91930 -0.00081 0.00000 -0.01786 -0.01779 2.90150 D30 -2.90505 0.00044 0.00000 0.00962 0.00964 -2.89541 D31 0.00064 0.00002 0.00000 0.00364 0.00369 0.00433 D32 -1.88044 -0.00034 0.00000 0.01040 0.01044 -1.87000 D33 0.08599 0.00042 0.00000 0.01814 0.01816 0.10415 D34 2.79432 -0.00065 0.00000 0.00808 0.00810 2.80242 D35 1.03690 -0.00119 0.00000 -0.01144 -0.01141 1.02549 D36 3.00333 -0.00043 0.00000 -0.00370 -0.00369 2.99964 D37 -0.57153 -0.00150 0.00000 -0.01376 -0.01374 -0.58527 D38 -1.03135 0.00102 0.00000 -0.00421 -0.00416 -1.03551 D39 0.57715 0.00102 0.00000 -0.00561 -0.00558 0.57157 D40 -2.99479 0.00034 0.00000 -0.01143 -0.01143 -3.00622 D41 1.87358 0.00046 0.00000 -0.01131 -0.01127 1.86231 D42 -2.80110 0.00045 0.00000 -0.01271 -0.01269 -2.81379 D43 -0.08986 -0.00023 0.00000 -0.01853 -0.01853 -0.10839 Item Value Threshold Converged? Maximum Force 0.012177 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.078336 0.001800 NO RMS Displacement 0.016718 0.001200 NO Predicted change in Energy=-5.389900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222641 0.898766 1.921537 2 1 0 3.057683 0.224506 1.896415 3 1 0 2.473108 1.939133 1.895525 4 6 0 1.045520 0.502012 2.482640 5 1 0 0.388143 1.233309 2.905568 6 1 0 0.957542 -0.486194 2.893087 7 6 0 -0.323808 1.146976 0.101524 8 1 0 -1.136827 1.849119 0.110376 9 6 0 0.882933 1.539251 -0.475168 10 1 0 0.952485 2.529230 -0.886570 11 6 0 -0.402316 0.027932 0.889518 12 1 0 -1.305085 -0.187383 1.430290 13 1 0 0.210950 -0.826871 0.690110 14 6 0 2.033015 0.815942 -0.278111 15 1 0 1.994847 -0.247649 -0.160886 16 1 0 2.977992 1.193301 -0.622795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073570 0.000000 3 H 1.070408 1.811538 0.000000 4 C 1.363034 2.114112 2.109035 0.000000 5 H 2.108464 3.026965 2.421870 1.070424 0.000000 6 H 2.112462 2.430852 3.028907 1.073666 1.811370 7 C 3.139819 3.937902 3.415947 2.821480 2.894304 8 H 3.933128 4.839753 4.028212 3.493561 3.243124 9 C 2.819439 3.475989 2.882490 3.138618 3.430422 10 H 3.486714 4.181939 3.224990 3.933172 4.046999 11 C 2.951917 3.608888 3.596220 2.204318 2.478350 12 H 3.723693 4.406889 4.360420 2.666093 2.657411 13 H 2.922522 3.265648 3.771095 2.382352 3.030510 14 C 2.209360 2.475541 2.485947 2.948804 3.607716 15 H 2.388021 2.363269 3.039666 2.907136 3.765352 16 H 2.670381 2.700247 2.674529 3.722372 4.377015 6 7 8 9 10 6 H 0.000000 7 C 3.478783 0.000000 8 H 4.193274 1.074282 0.000000 9 C 3.931048 1.393800 2.125632 0.000000 10 H 4.835143 2.125060 2.412815 1.074313 0.000000 11 C 2.475445 1.370896 2.112650 2.407969 3.353575 12 H 2.710820 2.123449 2.432658 3.376308 4.224269 13 H 2.350865 2.128021 3.051806 2.721758 3.781430 14 C 3.592868 2.410046 3.356527 1.372842 2.114976 15 H 3.234139 2.718455 3.778545 2.127941 3.053554 16 H 4.389117 3.380631 4.230764 2.128554 2.440688 11 12 13 14 15 11 C 0.000000 12 H 1.074145 0.000000 13 H 1.070770 1.804210 0.000000 14 C 2.813388 3.881779 2.637463 0.000000 15 H 2.631669 3.664017 2.059607 1.070712 0.000000 16 H 3.882223 4.946331 3.668969 1.074331 1.804514 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 1.527932 -0.677652 -0.237909 2 1 0 2.046246 -1.218621 0.531022 3 1 0 1.410702 -1.199235 -1.165261 4 6 0 1.524209 0.685318 -0.225261 5 1 0 1.418558 1.222538 -1.145065 6 1 0 2.036431 1.212066 0.557634 7 6 0 -1.296437 0.692865 -0.293454 8 1 0 -1.823835 1.200136 -1.079971 9 6 0 -1.290884 -0.700924 -0.292413 10 1 0 -1.813120 -1.212656 -1.079528 11 6 0 -0.430617 1.405862 0.494801 12 1 0 -0.357670 2.472038 0.386469 13 1 0 -0.129937 1.034884 1.453193 14 6 0 -0.421902 -1.407504 0.501507 15 1 0 -0.120299 -1.024700 1.454880 16 1 0 -0.340880 -2.474237 0.402998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4687602 3.6293659 2.3681463 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 227.9411091954 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000244 0.000196 -0.009374 Ang= 1.07 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=4724156. 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) = -231.602955629 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.010460893 0.003585052 -0.004848456 2 1 0.000369850 0.000114530 -0.000703195 3 1 0.001106675 0.000151923 -0.000338463 4 6 -0.009911681 -0.003192497 0.006342169 5 1 -0.001109241 -0.000520519 0.000291903 6 1 -0.000760407 -0.000149546 0.000087522 7 6 0.000110384 -0.000946027 0.001808293 8 1 -0.000290602 -0.000235337 -0.000246972 9 6 0.003551641 -0.001308714 0.000296390 10 1 0.000246282 -0.000259320 -0.000706555 11 6 -0.001260109 0.000137444 -0.000889198 12 1 -0.000174155 0.000242347 0.000051740 13 1 -0.000137290 0.000027570 -0.000000789 14 6 -0.002014013 0.001690307 -0.000873735 15 1 0.000259023 0.000021711 -0.000223222 16 1 -0.000447250 0.000641077 -0.000047432 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460893 RMS 0.002617985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013678277 RMS 0.001574518 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07095 -0.01668 0.01015 0.01722 0.01929 Eigenvalues --- 0.02632 0.03076 0.03175 0.03997 0.04540 Eigenvalues --- 0.04645 0.05480 0.06166 0.06530 0.07918 Eigenvalues --- 0.08198 0.08252 0.08667 0.09045 0.09383 Eigenvalues --- 0.10016 0.11069 0.12272 0.15502 0.16162 Eigenvalues --- 0.19858 0.20245 0.21047 0.33290 0.36950 Eigenvalues --- 0.37212 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37269 0.37964 Eigenvalues --- 0.42261 0.482461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57275 0.56605 -0.19979 -0.19332 0.18674 D34 D37 R3 D5 R10 1 0.17570 0.17300 -0.14611 -0.13670 -0.12012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00030 -0.00090 -0.00059 -0.07095 2 R2 0.00003 -0.00266 0.00113 -0.01668 3 R3 -0.01217 -0.14611 0.00017 0.01015 4 R4 -0.33866 0.57275 0.00002 0.01722 5 R5 0.00004 -0.00298 -0.00013 0.01929 6 R6 0.00031 -0.00129 -0.00046 0.02632 7 R7 -0.30715 0.56605 0.00022 0.03076 8 R8 0.00036 0.00239 0.00014 0.03175 9 R9 -0.01846 0.09170 0.00008 0.03997 10 R10 0.05229 -0.12012 0.00022 0.04540 11 R11 0.00036 0.00197 -0.00028 0.04645 12 R12 0.08008 -0.09890 0.00071 0.05480 13 R13 0.00035 -0.00137 -0.00003 0.06166 14 R14 0.00006 -0.00817 -0.00016 0.06530 15 R15 0.00006 -0.00569 -0.00018 0.07918 16 R16 0.00036 -0.00088 -0.00007 0.08198 17 A1 0.00177 -0.00059 0.00004 0.08252 18 A2 0.02476 0.03368 0.00009 0.08667 19 A3 0.02041 -0.08569 -0.00065 0.09045 20 A4 -0.01541 0.03220 -0.00007 0.09383 21 A5 -0.03864 -0.05682 -0.00031 0.10016 22 A6 -0.00683 -0.00968 0.00061 0.11069 23 A7 -0.03937 0.02867 -0.00016 0.12272 24 A8 0.05010 0.03800 0.00005 0.15502 25 A9 -0.00163 -0.01365 -0.00030 0.16162 26 A10 0.00074 0.00231 0.00006 0.19858 27 A11 0.00394 -0.06431 -0.00032 0.20245 28 A12 -0.02820 -0.07858 -0.00104 0.21047 29 A13 0.04291 -0.00837 0.00227 0.33290 30 A14 0.04350 -0.02690 0.00676 0.36950 31 A15 -0.08337 0.03498 -0.00020 0.37212 32 A16 0.02599 -0.01454 0.00013 0.37226 33 A17 -0.05280 0.03590 0.00010 0.37230 34 A18 0.02727 -0.01954 0.00009 0.37230 35 A19 -0.00987 -0.04978 -0.00001 0.37230 36 A20 -0.01484 0.00092 0.00000 0.37230 37 A21 -0.00942 -0.09884 -0.00025 0.37232 38 A22 0.05004 0.00980 -0.00041 0.37250 39 A23 -0.03773 0.04482 -0.00068 0.37269 40 A24 -0.00154 0.00865 0.01119 0.37964 41 A25 -0.03918 -0.05445 0.00364 0.42261 42 A26 0.00800 -0.11588 0.00508 0.48246 43 A27 -0.00803 0.01207 0.000001000.00000 44 A28 0.00171 0.03888 0.000001000.00000 45 A29 0.02240 0.02314 0.000001000.00000 46 A30 -0.00779 0.00336 0.000001000.00000 47 D1 -0.14324 0.18674 0.000001000.00000 48 D2 -0.17063 0.02244 0.000001000.00000 49 D3 -0.15911 0.11127 0.000001000.00000 50 D4 -0.17081 0.02760 0.000001000.00000 51 D5 -0.19820 -0.13670 0.000001000.00000 52 D6 -0.18667 -0.04787 0.000001000.00000 53 D7 -0.11032 0.08937 0.000001000.00000 54 D8 -0.13771 -0.07493 0.000001000.00000 55 D9 -0.12618 0.01390 0.000001000.00000 56 D10 0.22786 -0.01946 0.000001000.00000 57 D11 0.22604 -0.03508 0.000001000.00000 58 D12 0.23247 -0.01236 0.000001000.00000 59 D13 0.22911 -0.02606 0.000001000.00000 60 D14 0.22729 -0.04167 0.000001000.00000 61 D15 0.23372 -0.01895 0.000001000.00000 62 D16 0.19410 -0.01776 0.000001000.00000 63 D17 0.19229 -0.03338 0.000001000.00000 64 D18 0.19872 -0.01066 0.000001000.00000 65 D19 -0.00093 -0.01007 0.000001000.00000 66 D20 -0.04596 0.00036 0.000001000.00000 67 D21 -0.04176 0.01408 0.000001000.00000 68 D22 -0.04260 -0.01028 0.000001000.00000 69 D23 -0.08762 0.00014 0.000001000.00000 70 D24 -0.08342 0.01386 0.000001000.00000 71 D25 -0.04293 -0.01405 0.000001000.00000 72 D26 -0.08795 -0.00363 0.000001000.00000 73 D27 -0.08375 0.01010 0.000001000.00000 74 D28 -0.04102 -0.00133 0.000001000.00000 75 D29 -0.03475 0.00434 0.000001000.00000 76 D30 -0.06176 0.00395 0.000001000.00000 77 D31 -0.05549 0.00962 0.000001000.00000 78 D32 0.05828 0.03865 0.000001000.00000 79 D33 0.05627 0.00869 0.000001000.00000 80 D34 0.08412 0.17570 0.000001000.00000 81 D35 0.07892 0.03595 0.000001000.00000 82 D36 0.07691 0.00599 0.000001000.00000 83 D37 0.10476 0.17300 0.000001000.00000 84 D38 -0.05177 -0.03869 0.000001000.00000 85 D39 -0.06541 -0.19979 0.000001000.00000 86 D40 -0.02391 -0.02525 0.000001000.00000 87 D41 -0.04574 -0.03222 0.000001000.00000 88 D42 -0.05938 -0.19332 0.000001000.00000 89 D43 -0.01788 -0.01878 0.000001000.00000 RFO step: Lambda0=4.921293273D-06 Lambda=-1.67595466D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07669234 RMS(Int)= 0.00574786 Iteration 2 RMS(Cart)= 0.00582819 RMS(Int)= 0.00080398 Iteration 3 RMS(Cart)= 0.00003258 RMS(Int)= 0.00080339 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02875 0.00023 0.00000 0.00022 0.00022 2.02898 R2 2.02278 0.00041 0.00000 0.00367 0.00367 2.02645 R3 2.57576 0.01368 0.00000 0.11227 0.11193 2.68769 R4 4.17508 0.00019 0.00000 0.01379 0.01355 4.18864 R5 2.02281 0.00044 0.00000 0.00346 0.00346 2.02627 R6 2.02893 0.00023 0.00000 -0.00057 -0.00057 2.02836 R7 4.16556 0.00039 0.00000 0.07837 0.07840 4.24396 R8 2.03010 0.00006 0.00000 0.00085 0.00085 2.03095 R9 2.63390 0.00242 0.00000 0.02416 0.02449 2.65839 R10 2.59062 -0.00045 0.00000 -0.00876 -0.00846 2.58216 R11 2.03016 0.00005 0.00000 -0.00066 -0.00066 2.02950 R12 2.59430 -0.00286 0.00000 -0.02895 -0.02891 2.56539 R13 2.02984 0.00012 0.00000 -0.00068 -0.00068 2.02916 R14 2.02346 -0.00010 0.00000 -0.00097 -0.00097 2.02249 R15 2.02335 -0.00006 0.00000 0.00013 0.00013 2.02349 R16 2.03019 -0.00015 0.00000 -0.00300 -0.00300 2.02719 A1 2.01291 -0.00056 0.00000 -0.01190 -0.01243 2.00049 A2 2.09272 0.00072 0.00000 0.04954 0.05010 2.14282 A3 1.59071 -0.00001 0.00000 0.01858 0.02033 1.61104 A4 2.08862 0.00011 0.00000 -0.04713 -0.04676 2.04186 A5 1.60313 0.00001 0.00000 0.02651 0.02680 1.62993 A6 1.90161 -0.00068 0.00000 -0.02313 -0.02654 1.87507 A7 2.08765 0.00015 0.00000 -0.04595 -0.04651 2.04114 A8 2.08984 0.00091 0.00000 0.05070 0.05053 2.14037 A9 1.90956 -0.00144 0.00000 -0.00369 -0.00819 1.90136 A10 2.01246 -0.00066 0.00000 -0.00700 -0.00608 2.00637 A11 1.59991 0.00039 0.00000 -0.04840 -0.04836 1.55156 A12 1.59532 0.00012 0.00000 0.05631 0.05594 1.65126 A13 2.06541 -0.00034 0.00000 -0.01019 -0.01046 2.05495 A14 2.07767 -0.00070 0.00000 -0.01439 -0.01431 2.06335 A15 2.11431 0.00120 0.00000 0.01496 0.01420 2.12851 A16 2.06445 -0.00003 0.00000 -0.00046 -0.00016 2.06429 A17 2.11488 0.00097 0.00000 0.00233 0.00159 2.11646 A18 2.07858 -0.00081 0.00000 -0.00047 -0.00019 2.07839 A19 1.77445 -0.00003 0.00000 0.00489 0.00433 1.77878 A20 1.80419 -0.00030 0.00000 0.00994 0.01056 1.81475 A21 1.50084 0.00035 0.00000 -0.00635 -0.00680 1.49404 A22 2.09571 0.00045 0.00000 0.01473 0.01473 2.11044 A23 2.10808 -0.00053 0.00000 -0.01484 -0.01490 2.09318 A24 1.99884 0.00004 0.00000 -0.00513 -0.00509 1.99374 A25 1.76711 0.00036 0.00000 -0.01965 -0.02233 1.74479 A26 1.50204 0.00010 0.00000 0.00118 0.00128 1.50331 A27 1.80366 -0.00017 0.00000 0.01277 0.01418 1.81784 A28 2.10507 -0.00018 0.00000 -0.03022 -0.03033 2.07474 A29 2.10105 -0.00010 0.00000 0.03466 0.03522 2.13627 A30 1.99917 0.00016 0.00000 -0.00436 -0.00445 1.99473 D1 2.66499 0.00073 0.00000 -0.08663 -0.08630 2.57869 D2 -0.00525 -0.00003 0.00000 -0.07939 -0.07901 -0.08426 D3 -1.80938 0.00033 0.00000 -0.17281 -0.17209 -1.98147 D4 -0.01573 0.00023 0.00000 -0.06035 -0.06056 -0.07630 D5 -2.68597 -0.00053 0.00000 -0.05311 -0.05327 -2.73925 D6 1.79308 -0.00017 0.00000 -0.14653 -0.14635 1.64673 D7 -1.82373 0.00061 0.00000 -0.05491 -0.05487 -1.87861 D8 1.78922 -0.00015 0.00000 -0.04766 -0.04758 1.74163 D9 -0.01492 0.00021 0.00000 -0.14109 -0.14066 -0.15558 D10 3.03727 -0.00004 0.00000 0.19089 0.19081 -3.05510 D11 0.93510 0.00011 0.00000 0.22223 0.22208 1.15718 D12 -1.05990 -0.00007 0.00000 0.22603 0.22586 -0.83404 D13 -1.23194 -0.00061 0.00000 0.18081 0.18113 -1.05081 D14 2.94907 -0.00045 0.00000 0.21215 0.21240 -3.12172 D15 0.95407 -0.00064 0.00000 0.21595 0.21618 1.17024 D16 0.90307 -0.00065 0.00000 0.13495 0.13487 1.03794 D17 -1.19911 -0.00050 0.00000 0.16629 0.16614 -1.03297 D18 3.08907 -0.00068 0.00000 0.17009 0.16992 -3.02419 D19 -0.87666 0.00096 0.00000 0.13416 0.13423 -0.74243 D20 -3.06015 0.00060 0.00000 0.11151 0.11128 -2.94887 D21 1.22864 0.00049 0.00000 0.11794 0.11781 1.34645 D22 1.25794 0.00092 0.00000 0.06201 0.06268 1.32063 D23 -0.92554 0.00056 0.00000 0.03936 0.03973 -0.88582 D24 -2.91994 0.00045 0.00000 0.04579 0.04626 -2.87368 D25 -3.01165 0.00028 0.00000 0.05549 0.05535 -2.95630 D26 1.08804 -0.00008 0.00000 0.03283 0.03239 1.12044 D27 -0.90635 -0.00019 0.00000 0.03926 0.03893 -0.86743 D28 0.00177 0.00002 0.00000 -0.05011 -0.05031 -0.04855 D29 2.90150 0.00051 0.00000 -0.04357 -0.04445 2.85705 D30 -2.89541 -0.00063 0.00000 -0.00319 -0.00304 -2.89844 D31 0.00433 -0.00015 0.00000 0.00335 0.00283 0.00716 D32 -1.87000 0.00005 0.00000 0.02658 0.02565 -1.84436 D33 0.10415 -0.00014 0.00000 0.04944 0.04930 0.15345 D34 2.80242 -0.00023 0.00000 0.03457 0.03453 2.83696 D35 1.02549 0.00076 0.00000 -0.02005 -0.02130 1.00420 D36 2.99964 0.00057 0.00000 0.00281 0.00236 3.00200 D37 -0.58527 0.00048 0.00000 -0.01206 -0.01241 -0.59768 D38 -1.03551 -0.00046 0.00000 -0.05380 -0.05303 -1.08854 D39 0.57157 -0.00017 0.00000 -0.07085 -0.07057 0.50100 D40 -3.00622 -0.00046 0.00000 -0.07166 -0.07077 -3.07698 D41 1.86231 0.00014 0.00000 -0.04720 -0.04711 1.81520 D42 -2.81379 0.00043 0.00000 -0.06425 -0.06465 -2.87845 D43 -0.10839 0.00014 0.00000 -0.06506 -0.06485 -0.17324 Item Value Threshold Converged? Maximum Force 0.013678 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.371757 0.001800 NO RMS Displacement 0.078729 0.001200 NO Predicted change in Energy=-5.804658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245026 0.953776 1.912949 2 1 0 3.177324 0.421232 1.908057 3 1 0 2.340315 2.021520 1.885106 4 6 0 1.060207 0.426486 2.496904 5 1 0 0.378721 1.130100 2.933068 6 1 0 1.006514 -0.566345 2.901268 7 6 0 -0.314515 1.159916 0.098932 8 1 0 -1.088186 1.904287 0.147820 9 6 0 0.915619 1.530698 -0.474016 10 1 0 1.011298 2.521883 -0.876262 11 6 0 -0.443613 0.041917 0.873860 12 1 0 -1.354382 -0.158220 1.406267 13 1 0 0.137912 -0.829530 0.655091 14 6 0 2.033629 0.783720 -0.286916 15 1 0 1.930409 -0.269371 -0.122838 16 1 0 2.992545 1.079311 -0.666230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073689 0.000000 3 H 1.072349 1.806110 0.000000 4 C 1.422264 2.197487 2.134738 0.000000 5 H 2.134204 3.063547 2.395977 1.072257 0.000000 6 H 2.195781 2.583445 3.083611 1.073363 1.809160 7 C 3.143947 4.001440 3.313744 2.859729 2.917840 8 H 3.889659 4.846902 3.845325 3.509656 3.241726 9 C 2.792448 3.467059 2.799308 3.172784 3.472314 10 H 3.429394 4.105708 3.105126 3.971314 4.104658 11 C 3.023239 3.784789 3.562542 2.245806 2.469962 12 H 3.801184 4.596076 4.316404 2.713229 2.644718 13 H 3.033532 3.517435 3.806836 2.412567 3.014518 14 C 2.216532 2.501468 2.518707 2.970660 3.636894 15 H 2.395726 2.481182 3.073767 2.846844 3.702002 16 H 2.688254 2.663488 2.796869 3.763712 4.448551 6 7 8 9 10 6 H 0.000000 7 C 3.546574 0.000000 8 H 4.251267 1.074731 0.000000 9 C 3.974720 1.406761 2.131075 0.000000 10 H 4.879233 2.136291 2.416196 1.073966 0.000000 11 C 2.565782 1.366419 2.100245 2.425026 3.365995 12 H 2.824080 2.127894 2.430738 3.397178 4.241384 13 H 2.422612 2.114686 3.038815 2.729540 3.786795 14 C 3.611393 2.409187 3.345205 1.357546 2.100881 15 H 3.176003 2.670529 3.729606 2.096038 3.033729 16 H 4.402221 3.395381 4.242125 2.134085 2.459769 11 12 13 14 15 11 C 0.000000 12 H 1.073784 0.000000 13 H 1.070257 1.800518 0.000000 14 C 2.834502 3.902914 2.661521 0.000000 15 H 2.593509 3.624965 2.032731 1.070783 0.000000 16 H 3.905796 4.972173 3.679469 1.072741 1.800653 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 1.536954 -0.678143 -0.276337 2 1 0 2.102355 -1.316960 0.375614 3 1 0 1.352142 -1.085509 -1.250929 4 6 0 1.541646 0.739305 -0.159485 5 1 0 1.432030 1.301958 -1.065653 6 1 0 2.050406 1.253022 0.633840 7 6 0 -1.312258 0.650239 -0.318699 8 1 0 -1.802779 1.110879 -1.156700 9 6 0 -1.254424 -0.754933 -0.285188 10 1 0 -1.740116 -1.302976 -1.070781 11 6 0 -0.503842 1.426155 0.463298 12 1 0 -0.469869 2.491705 0.334996 13 1 0 -0.227776 1.092519 1.442035 14 6 0 -0.392308 -1.405179 0.537531 15 1 0 -0.099319 -0.936111 1.454433 16 1 0 -0.291688 -2.473190 0.536427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717618 3.5994438 2.3357940 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 226.4959899449 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= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.004713 0.003879 -0.012605 Ang= 1.60 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=4724153. 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) = -231.598598667 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034102868 -0.012739494 0.016912787 2 1 -0.003543164 -0.004722786 -0.001218628 3 1 0.001160915 -0.001083164 -0.000310030 4 6 0.030182253 0.021542565 -0.013922407 5 1 -0.000566789 -0.001932502 -0.000216214 6 1 0.003854338 -0.000847386 -0.003111222 7 6 0.005981182 0.008524235 0.002668246 8 1 -0.000781964 -0.000243200 -0.002912148 9 6 -0.013829728 0.004823700 0.000032506 10 1 -0.001299780 -0.000014324 -0.001475920 11 6 0.004085306 -0.005065322 -0.002591696 12 1 0.000064744 0.002069592 0.000785293 13 1 0.000702987 -0.001364002 0.001262088 14 6 0.005270851 -0.011892490 0.004014009 15 1 0.003135231 -0.000867972 -0.000695856 16 1 -0.000313515 0.003812550 0.000779193 ------------------------------------------------------------------- Cartesian Forces: Max 0.034102868 RMS 0.008968927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041714608 RMS 0.004958339 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07063 -0.00080 0.01314 0.01745 0.02006 Eigenvalues --- 0.02681 0.03058 0.03279 0.04003 0.04514 Eigenvalues --- 0.04753 0.05480 0.06307 0.06486 0.08013 Eigenvalues --- 0.08174 0.08283 0.08633 0.08886 0.09377 Eigenvalues --- 0.09972 0.11081 0.12283 0.15410 0.16136 Eigenvalues --- 0.19740 0.19976 0.21084 0.33349 0.37150 Eigenvalues --- 0.37215 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37282 0.40163 Eigenvalues --- 0.42681 0.490091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57135 0.56945 -0.20056 -0.19460 0.18228 D34 D37 R3 D5 R10 1 0.17979 0.17438 -0.14439 -0.13851 -0.12117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00016 -0.00098 0.00224 -0.07063 2 R2 -0.00010 -0.00259 0.00009 -0.00080 3 R3 0.00700 -0.14439 0.00444 0.01314 4 R4 -0.38466 0.57135 -0.00078 0.01745 5 R5 -0.00010 -0.00291 0.00248 0.02006 6 R6 -0.00015 -0.00140 -0.00336 0.02681 7 R7 -0.35188 0.56945 -0.00257 0.03058 8 R8 -0.00021 0.00244 -0.00307 0.03279 9 R9 -0.01847 0.09261 -0.00222 0.04003 10 R10 0.06631 -0.12117 -0.00016 0.04514 11 R11 -0.00017 0.00195 0.00099 0.04753 12 R12 0.09372 -0.09808 0.00402 0.05480 13 R13 -0.00017 -0.00144 0.00091 0.06307 14 R14 -0.00001 -0.00815 0.00184 0.06486 15 R15 -0.00003 -0.00568 0.00203 0.08013 16 R16 -0.00012 -0.00103 -0.00111 0.08174 17 A1 0.00242 0.00084 0.00171 0.08283 18 A2 0.01301 0.03568 0.00011 0.08633 19 A3 0.04211 -0.08228 -0.00230 0.08886 20 A4 -0.02121 0.03078 0.00125 0.09377 21 A5 -0.02233 -0.05861 -0.00067 0.09972 22 A6 -0.00813 -0.00821 -0.00278 0.11081 23 A7 -0.04630 0.02347 0.00079 0.12283 24 A8 0.03941 0.04286 0.00110 0.15410 25 A9 -0.00399 -0.01371 -0.00120 0.16136 26 A10 0.00157 0.00324 0.00027 0.19740 27 A11 0.02652 -0.06592 -0.00349 0.19976 28 A12 -0.01214 -0.07676 0.00389 0.21084 29 A13 0.04247 -0.00689 -0.00365 0.33349 30 A14 0.04327 -0.02644 0.00476 0.37150 31 A15 -0.07800 0.03235 0.00084 0.37215 32 A16 0.02549 -0.01523 -0.00041 0.37227 33 A17 -0.04770 0.03621 0.00003 0.37230 34 A18 0.02555 -0.01929 -0.00004 0.37230 35 A19 0.00194 -0.05149 0.00015 0.37230 36 A20 -0.00958 0.00153 0.00031 0.37230 37 A21 0.01432 -0.09847 0.00038 0.37232 38 A22 0.03943 0.01393 0.00035 0.37251 39 A23 -0.04513 0.04178 0.00164 0.37282 40 A24 -0.00080 0.00926 -0.03180 0.40163 41 A25 -0.03721 -0.05597 -0.01933 0.42681 42 A26 0.03679 -0.11734 -0.02498 0.49009 43 A27 0.00184 0.01379 0.000001000.00000 44 A28 -0.00210 0.03793 0.000001000.00000 45 A29 0.01084 0.02341 0.000001000.00000 46 A30 -0.00807 0.00346 0.000001000.00000 47 D1 -0.20358 0.18228 0.000001000.00000 48 D2 -0.19010 0.01795 0.000001000.00000 49 D3 -0.19372 0.10540 0.000001000.00000 50 D4 -0.19023 0.02582 0.000001000.00000 51 D5 -0.17675 -0.13851 0.000001000.00000 52 D6 -0.18037 -0.05106 0.000001000.00000 53 D7 -0.14905 0.08781 0.000001000.00000 54 D8 -0.13556 -0.07652 0.000001000.00000 55 D9 -0.13919 0.01093 0.000001000.00000 56 D10 0.21270 -0.00313 0.000001000.00000 57 D11 0.20954 -0.02142 0.000001000.00000 58 D12 0.20874 0.00334 0.000001000.00000 59 D13 0.21706 -0.01340 0.000001000.00000 60 D14 0.21389 -0.03169 0.000001000.00000 61 D15 0.21310 -0.00692 0.000001000.00000 62 D16 0.18339 -0.00545 0.000001000.00000 63 D17 0.18022 -0.02373 0.000001000.00000 64 D18 0.17942 0.00103 0.000001000.00000 65 D19 0.02298 -0.00040 0.000001000.00000 66 D20 -0.01792 0.00722 0.000001000.00000 67 D21 -0.02025 0.02109 0.000001000.00000 68 D22 -0.01714 -0.00251 0.000001000.00000 69 D23 -0.05804 0.00511 0.000001000.00000 70 D24 -0.06038 0.01898 0.000001000.00000 71 D25 -0.01364 -0.00578 0.000001000.00000 72 D26 -0.05454 0.00184 0.000001000.00000 73 D27 -0.05687 0.01571 0.000001000.00000 74 D28 -0.04601 -0.00073 0.000001000.00000 75 D29 -0.02607 0.00456 0.000001000.00000 76 D30 -0.08440 0.00782 0.000001000.00000 77 D31 -0.06446 0.01311 0.000001000.00000 78 D32 0.02084 0.04352 0.000001000.00000 79 D33 0.03001 0.01367 0.000001000.00000 80 D34 0.01320 0.17979 0.000001000.00000 81 D35 0.05915 0.03812 0.000001000.00000 82 D36 0.06832 0.00827 0.000001000.00000 83 D37 0.05152 0.17438 0.000001000.00000 84 D38 -0.02713 -0.04080 0.000001000.00000 85 D39 -0.00559 -0.20056 0.000001000.00000 86 D40 -0.00588 -0.02625 0.000001000.00000 87 D41 -0.00715 -0.03484 0.000001000.00000 88 D42 0.01439 -0.19460 0.000001000.00000 89 D43 0.01410 -0.02030 0.000001000.00000 RFO step: Lambda0=7.128219729D-05 Lambda=-7.46181604D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08433438 RMS(Int)= 0.00614709 Iteration 2 RMS(Cart)= 0.00601555 RMS(Int)= 0.00110052 Iteration 3 RMS(Cart)= 0.00003399 RMS(Int)= 0.00109999 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02898 -0.00073 0.00000 0.00018 0.00018 2.02915 R2 2.02645 -0.00097 0.00000 -0.00265 -0.00265 2.02380 R3 2.68769 -0.04171 0.00000 -0.07544 -0.07601 2.61168 R4 4.18864 -0.00115 0.00000 -0.00805 -0.00836 4.18028 R5 2.02627 -0.00100 0.00000 -0.00250 -0.00250 2.02377 R6 2.02836 -0.00058 0.00000 0.00115 0.00115 2.02951 R7 4.24396 -0.00092 0.00000 -0.07350 -0.07356 4.17040 R8 2.03095 0.00026 0.00000 -0.00102 -0.00102 2.02993 R9 2.65839 -0.01028 0.00000 -0.01772 -0.01715 2.64125 R10 2.58216 0.00190 0.00000 0.00366 0.00387 2.58603 R11 2.02950 0.00042 0.00000 0.00070 0.00070 2.03020 R12 2.56539 0.01005 0.00000 0.01852 0.01890 2.58429 R13 2.02916 -0.00005 0.00000 0.00063 0.00063 2.02978 R14 2.02249 0.00123 0.00000 0.00055 0.00055 2.02305 R15 2.02349 0.00044 0.00000 -0.00015 -0.00015 2.02334 R16 2.02719 0.00049 0.00000 0.00253 0.00253 2.02972 A1 2.00049 0.00152 0.00000 0.00693 0.00627 2.00675 A2 2.14282 -0.00290 0.00000 -0.03894 -0.03836 2.10446 A3 1.61104 -0.00213 0.00000 -0.01412 -0.01132 1.59972 A4 2.04186 0.00136 0.00000 0.03888 0.03958 2.08144 A5 1.62993 -0.00099 0.00000 -0.03446 -0.03335 1.59657 A6 1.87507 0.00321 0.00000 0.03168 0.02663 1.90169 A7 2.04114 0.00300 0.00000 0.03825 0.03786 2.07899 A8 2.14037 -0.00428 0.00000 -0.03505 -0.03488 2.10549 A9 1.90136 0.00197 0.00000 0.00701 0.00120 1.90256 A10 2.00637 0.00118 0.00000 -0.00028 0.00032 2.00669 A11 1.55156 -0.00121 0.00000 0.04474 0.04601 1.59757 A12 1.65126 -0.00017 0.00000 -0.05085 -0.05007 1.60118 A13 2.05495 0.00094 0.00000 0.00861 0.00867 2.06363 A14 2.06335 0.00324 0.00000 0.01121 0.01159 2.07495 A15 2.12851 -0.00406 0.00000 -0.01093 -0.01204 2.11648 A16 2.06429 0.00045 0.00000 0.00155 0.00178 2.06606 A17 2.11646 -0.00385 0.00000 0.00238 0.00163 2.11809 A18 2.07839 0.00321 0.00000 -0.00165 -0.00135 2.07704 A19 1.77878 0.00102 0.00000 -0.00545 -0.00677 1.77201 A20 1.81475 -0.00022 0.00000 -0.01063 -0.00949 1.80526 A21 1.49404 -0.00155 0.00000 0.00809 0.00779 1.50183 A22 2.11044 -0.00180 0.00000 -0.00745 -0.00715 2.10328 A23 2.09318 0.00187 0.00000 0.00761 0.00740 2.10058 A24 1.99374 0.00037 0.00000 0.00462 0.00462 1.99837 A25 1.74479 -0.00016 0.00000 0.02615 0.02298 1.76776 A26 1.50331 -0.00107 0.00000 -0.00360 -0.00354 1.49978 A27 1.81784 0.00096 0.00000 -0.01351 -0.01156 1.80629 A28 2.07474 0.00227 0.00000 0.02708 0.02708 2.10181 A29 2.13627 -0.00209 0.00000 -0.03176 -0.03120 2.10507 A30 1.99473 0.00010 0.00000 0.00298 0.00284 1.99757 D1 2.57869 0.00056 0.00000 0.10415 0.10515 2.68384 D2 -0.08426 0.00036 0.00000 0.09615 0.09650 0.01224 D3 -1.98147 0.00151 0.00000 0.17806 0.17914 -1.80233 D4 -0.07630 0.00011 0.00000 0.08503 0.08495 0.00865 D5 -2.73925 -0.00008 0.00000 0.07704 0.07630 -2.66294 D6 1.64673 0.00106 0.00000 0.15895 0.15894 1.80567 D7 -1.87861 -0.00122 0.00000 0.09047 0.09087 -1.78774 D8 1.74163 -0.00141 0.00000 0.08248 0.08222 1.82385 D9 -0.15558 -0.00027 0.00000 0.16439 0.16486 0.00928 D10 -3.05510 -0.00070 0.00000 -0.19519 -0.19513 3.03296 D11 1.15718 -0.00282 0.00000 -0.22260 -0.22266 0.93451 D12 -0.83404 -0.00270 0.00000 -0.22427 -0.22435 -1.05840 D13 -1.05081 0.00058 0.00000 -0.19190 -0.19149 -1.24230 D14 -3.12172 -0.00155 0.00000 -0.21930 -0.21903 2.94244 D15 1.17024 -0.00142 0.00000 -0.22097 -0.22071 0.94953 D16 1.03794 0.00244 0.00000 -0.15582 -0.15579 0.88215 D17 -1.03297 0.00032 0.00000 -0.18323 -0.18333 -1.21630 D18 -3.02419 0.00045 0.00000 -0.18489 -0.18502 3.07398 D19 -0.74243 -0.00375 0.00000 -0.15407 -0.15364 -0.89607 D20 -2.94887 -0.00211 0.00000 -0.13844 -0.13847 -3.08735 D21 1.34645 -0.00212 0.00000 -0.14485 -0.14479 1.20166 D22 1.32063 -0.00068 0.00000 -0.09506 -0.09427 1.22636 D23 -0.88582 0.00096 0.00000 -0.07942 -0.07910 -0.96492 D24 -2.87368 0.00095 0.00000 -0.08584 -0.08541 -2.95909 D25 -2.95630 0.00040 0.00000 -0.09259 -0.09256 -3.04886 D26 1.12044 0.00205 0.00000 -0.07695 -0.07739 1.04305 D27 -0.86743 0.00204 0.00000 -0.08337 -0.08370 -0.95112 D28 -0.04855 0.00112 0.00000 0.03443 0.03428 -0.01426 D29 2.85705 0.00065 0.00000 0.04524 0.04424 2.90129 D30 -2.89844 0.00008 0.00000 -0.00238 -0.00196 -2.90041 D31 0.00716 -0.00039 0.00000 0.00843 0.00799 0.01515 D32 -1.84436 -0.00107 0.00000 -0.01191 -0.01296 -1.85732 D33 0.15345 -0.00149 0.00000 -0.03328 -0.03347 0.11998 D34 2.83696 -0.00027 0.00000 -0.02001 -0.01984 2.81712 D35 1.00420 -0.00041 0.00000 0.02463 0.02301 1.02721 D36 3.00200 -0.00082 0.00000 0.00326 0.00250 3.00450 D37 -0.59768 0.00040 0.00000 0.01653 0.01613 -0.58154 D38 -1.08854 0.00242 0.00000 0.04608 0.04732 -1.04123 D39 0.50100 0.00151 0.00000 0.06146 0.06186 0.56286 D40 -3.07698 0.00231 0.00000 0.05816 0.05942 -3.01756 D41 1.81520 0.00158 0.00000 0.05740 0.05775 1.87295 D42 -2.87845 0.00066 0.00000 0.07278 0.07229 -2.80616 D43 -0.17324 0.00147 0.00000 0.06949 0.06985 -0.10339 Item Value Threshold Converged? Maximum Force 0.041715 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.392025 0.001800 NO RMS Displacement 0.085994 0.001200 NO Predicted change in Energy=-4.369775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233941 0.888559 1.918569 2 1 0 3.068830 0.213781 1.893274 3 1 0 2.491430 1.927767 1.892618 4 6 0 1.035919 0.503586 2.490036 5 1 0 0.384038 1.253741 2.889062 6 1 0 0.926231 -0.471413 2.926799 7 6 0 -0.325269 1.141022 0.104455 8 1 0 -1.137935 1.843289 0.121257 9 6 0 0.884492 1.543175 -0.468502 10 1 0 0.949969 2.532962 -0.881096 11 6 0 -0.402776 0.021436 0.887538 12 1 0 -1.305145 -0.208050 1.423066 13 1 0 0.220344 -0.825045 0.684396 14 6 0 2.033203 0.824549 -0.283483 15 1 0 1.995073 -0.239731 -0.172744 16 1 0 2.976479 1.201753 -0.632185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073782 0.000000 3 H 1.070947 1.808629 0.000000 4 C 1.382040 2.138420 2.122195 0.000000 5 H 2.120697 3.046510 2.426585 1.070935 0.000000 6 H 2.139195 2.475560 3.045561 1.073972 1.808743 7 C 3.147110 3.947095 3.427870 2.819602 2.875736 8 H 3.938450 4.846877 4.039450 3.483039 3.213209 9 C 2.819157 3.480893 2.881849 3.139526 3.406973 10 H 3.491529 4.191099 3.230458 3.935770 4.021291 11 C 2.960946 3.619469 3.608423 2.206879 2.478659 12 H 3.738075 4.419355 4.381344 2.669351 2.671950 13 H 2.917909 3.264111 3.767706 2.385532 3.034584 14 C 2.212109 2.486732 2.482434 2.964794 3.601249 15 H 2.388240 2.372143 3.034822 2.926243 3.768362 16 H 2.675033 2.713404 2.671516 3.741854 4.372943 6 7 8 9 10 6 H 0.000000 7 C 3.483076 0.000000 8 H 4.182068 1.074192 0.000000 9 C 3.948212 1.397688 2.127933 0.000000 10 H 4.850453 2.129564 2.416548 1.074337 0.000000 11 C 2.483494 1.368466 2.108742 2.410725 3.356449 12 H 2.703630 2.125767 2.435294 3.382208 4.231766 13 H 2.377331 2.121189 3.046647 2.716383 3.776153 14 C 3.634668 2.411025 3.355259 1.367550 2.109316 15 H 3.286832 2.714278 3.773745 2.121231 3.046611 16 H 4.435016 3.383470 4.231743 2.125975 2.437380 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.070549 1.803728 0.000000 14 C 2.819623 3.888848 2.635225 0.000000 15 H 2.634784 3.665932 2.055953 1.070706 0.000000 16 H 3.888711 4.954181 3.665730 1.074079 1.803364 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 1.529172 -0.693017 -0.224892 2 1 0 2.044765 -1.235029 0.545428 3 1 0 1.413693 -1.220976 -1.149474 4 6 0 1.527750 0.689007 -0.231504 5 1 0 1.403011 1.205556 -1.161299 6 1 0 2.051352 1.240452 0.526892 7 6 0 -1.291194 0.701781 -0.291055 8 1 0 -1.809185 1.213263 -1.080967 9 6 0 -1.289030 -0.695887 -0.298226 10 1 0 -1.816073 -1.203272 -1.084982 11 6 0 -0.426236 1.409311 0.498848 12 1 0 -0.350037 2.476531 0.404192 13 1 0 -0.127740 1.025818 1.452739 14 6 0 -0.435292 -1.410296 0.496094 15 1 0 -0.137795 -1.030111 1.451795 16 1 0 -0.363010 -2.477631 0.400089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403897 3.6291604 2.3594137 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 227.5784713322 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.004647 -0.003107 0.014800 Ang= -1.81 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=4724156. 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) = -231.602991239 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004714332 -0.000563450 0.002428151 2 1 -0.000973765 -0.000980936 0.000110608 3 1 0.000377146 -0.000160795 -0.000242621 4 6 0.004309224 0.002758766 -0.001848722 5 1 -0.000174164 -0.000383497 0.000530737 6 1 0.000924944 -0.000354018 -0.001337998 7 6 0.002359711 0.003337151 0.000478126 8 1 -0.000446482 -0.000107053 -0.000966110 9 6 -0.003389891 0.000280072 -0.000678384 10 1 -0.000291625 0.000028687 -0.000137087 11 6 0.000915065 -0.002483762 0.000153566 12 1 -0.000204880 0.000874196 0.000015788 13 1 -0.000249832 -0.000710216 0.000346112 14 6 0.001368631 -0.002310605 0.001098515 15 1 0.000553258 -0.000240143 -0.000097914 16 1 -0.000363009 0.001015604 0.000147233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714332 RMS 0.001528401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005859198 RMS 0.000811518 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07094 0.00307 0.00579 0.01728 0.02008 Eigenvalues --- 0.02661 0.03079 0.03268 0.04001 0.04552 Eigenvalues --- 0.04651 0.05565 0.06188 0.06523 0.07973 Eigenvalues --- 0.08201 0.08295 0.08656 0.09005 0.09363 Eigenvalues --- 0.10013 0.11102 0.12278 0.15506 0.16186 Eigenvalues --- 0.19845 0.20219 0.21114 0.33400 0.37171 Eigenvalues --- 0.37214 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37250 0.37276 0.41321 Eigenvalues --- 0.43318 0.504811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57178 0.56881 -0.20328 -0.19735 0.18050 D34 D37 R3 D5 R10 1 0.17455 0.17276 -0.14573 -0.14503 -0.11840 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00034 -0.00098 -0.00006 -0.07094 2 R2 0.00009 -0.00257 0.00016 0.00307 3 R3 -0.01148 -0.14573 -0.00147 0.00579 4 R4 -0.33596 0.57178 -0.00019 0.01728 5 R5 0.00008 -0.00278 0.00071 0.02008 6 R6 0.00036 -0.00160 -0.00066 0.02661 7 R7 -0.30506 0.56881 0.00002 0.03079 8 R8 0.00038 0.00268 -0.00085 0.03268 9 R9 -0.01836 0.09041 -0.00046 0.04001 10 R10 0.05129 -0.11840 -0.00013 0.04552 11 R11 0.00039 0.00198 0.00022 0.04651 12 R12 0.07891 -0.09848 -0.00067 0.05565 13 R13 0.00037 -0.00134 -0.00006 0.06188 14 R14 0.00005 -0.00789 0.00011 0.06523 15 R15 0.00006 -0.00549 0.00038 0.07973 16 R16 0.00037 -0.00102 0.00009 0.08201 17 A1 0.00169 -0.00080 -0.00052 0.08295 18 A2 0.02576 0.03465 -0.00005 0.08656 19 A3 0.01911 -0.08620 -0.00029 0.09005 20 A4 -0.01563 0.03207 -0.00025 0.09363 21 A5 -0.04062 -0.05497 -0.00023 0.10013 22 A6 -0.00589 -0.01108 -0.00033 0.11102 23 A7 -0.03954 0.02841 -0.00012 0.12278 24 A8 0.05137 0.03794 0.00015 0.15506 25 A9 -0.00154 -0.01331 -0.00028 0.16186 26 A10 0.00047 0.00256 -0.00038 0.19845 27 A11 0.00226 -0.06750 0.00019 0.20219 28 A12 -0.02903 -0.07662 0.00096 0.21114 29 A13 0.04290 -0.00846 -0.00089 0.33400 30 A14 0.04359 -0.02631 -0.00037 0.37171 31 A15 -0.08366 0.03469 0.00003 0.37214 32 A16 0.02617 -0.01396 -0.00012 0.37227 33 A17 -0.05276 0.03383 -0.00012 0.37229 34 A18 0.02708 -0.01832 0.00003 0.37230 35 A19 -0.01012 -0.04913 0.00002 0.37230 36 A20 -0.01522 0.00154 0.00002 0.37231 37 A21 -0.01096 -0.09968 -0.00029 0.37232 38 A22 0.05087 0.00880 -0.00016 0.37250 39 A23 -0.03775 0.04559 -0.00004 0.37276 40 A24 -0.00151 0.00873 0.00318 0.41321 41 A25 -0.03895 -0.05574 -0.00245 0.43318 42 A26 0.00658 -0.11593 -0.00590 0.50481 43 A27 -0.00871 0.01300 0.000001000.00000 44 A28 0.00176 0.03805 0.000001000.00000 45 A29 0.02325 0.02357 0.000001000.00000 46 A30 -0.00787 0.00415 0.000001000.00000 47 D1 -0.13971 0.18050 0.000001000.00000 48 D2 -0.16898 0.01449 0.000001000.00000 49 D3 -0.15695 0.10170 0.000001000.00000 50 D4 -0.16864 0.02099 0.000001000.00000 51 D5 -0.19791 -0.14503 0.000001000.00000 52 D6 -0.18589 -0.05781 0.000001000.00000 53 D7 -0.10678 0.08114 0.000001000.00000 54 D8 -0.13605 -0.08488 0.000001000.00000 55 D9 -0.12402 0.00234 0.000001000.00000 56 D10 0.22841 -0.00928 0.000001000.00000 57 D11 0.22670 -0.02425 0.000001000.00000 58 D12 0.23353 -0.00211 0.000001000.00000 59 D13 0.22912 -0.01612 0.000001000.00000 60 D14 0.22740 -0.03108 0.000001000.00000 61 D15 0.23424 -0.00895 0.000001000.00000 62 D16 0.19368 -0.00709 0.000001000.00000 63 D17 0.19196 -0.02206 0.000001000.00000 64 D18 0.19880 0.00008 0.000001000.00000 65 D19 -0.00313 -0.00245 0.000001000.00000 66 D20 -0.04879 0.00870 0.000001000.00000 67 D21 -0.04422 0.02269 0.000001000.00000 68 D22 -0.04547 -0.00327 0.000001000.00000 69 D23 -0.09113 0.00789 0.000001000.00000 70 D24 -0.08656 0.02187 0.000001000.00000 71 D25 -0.04616 -0.00717 0.000001000.00000 72 D26 -0.09182 0.00398 0.000001000.00000 73 D27 -0.08725 0.01797 0.000001000.00000 74 D28 -0.04177 -0.00218 0.000001000.00000 75 D29 -0.03540 0.00312 0.000001000.00000 76 D30 -0.06134 0.00221 0.000001000.00000 77 D31 -0.05498 0.00751 0.000001000.00000 78 D32 0.06058 0.03800 0.000001000.00000 79 D33 0.05830 0.00829 0.000001000.00000 80 D34 0.08807 0.17455 0.000001000.00000 81 D35 0.08002 0.03620 0.000001000.00000 82 D36 0.07774 0.00649 0.000001000.00000 83 D37 0.10751 0.17276 0.000001000.00000 84 D38 -0.05385 -0.04167 0.000001000.00000 85 D39 -0.06884 -0.20328 0.000001000.00000 86 D40 -0.02547 -0.02842 0.000001000.00000 87 D41 -0.04765 -0.03574 0.000001000.00000 88 D42 -0.06264 -0.19735 0.000001000.00000 89 D43 -0.01927 -0.02248 0.000001000.00000 RFO step: Lambda0=5.434059314D-08 Lambda=-5.50446868D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02363715 RMS(Int)= 0.00038473 Iteration 2 RMS(Cart)= 0.00040367 RMS(Int)= 0.00007228 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 -0.00014 0.00000 0.00047 0.00047 2.02962 R2 2.02380 -0.00006 0.00000 -0.00077 -0.00077 2.02302 R3 2.61168 -0.00586 0.00000 -0.00558 -0.00552 2.60615 R4 4.18028 -0.00016 0.00000 0.00751 0.00752 4.18780 R5 2.02377 0.00004 0.00000 -0.00071 -0.00071 2.02307 R6 2.02951 -0.00032 0.00000 0.00052 0.00052 2.03003 R7 4.17040 -0.00009 0.00000 -0.00442 -0.00439 4.16600 R8 2.02993 0.00025 0.00000 0.00012 0.00012 2.03005 R9 2.64125 -0.00249 0.00000 -0.00487 -0.00493 2.63632 R10 2.58603 0.00182 0.00000 0.00069 0.00068 2.58671 R11 2.03020 0.00006 0.00000 0.00029 0.00029 2.03049 R12 2.58429 0.00199 0.00000 0.00314 0.00309 2.58738 R13 2.02978 -0.00001 0.00000 0.00073 0.00073 2.03052 R14 2.02305 0.00035 0.00000 -0.00053 -0.00053 2.02251 R15 2.02334 0.00021 0.00000 -0.00061 -0.00061 2.02273 R16 2.02972 -0.00001 0.00000 0.00094 0.00094 2.03065 A1 2.00675 0.00031 0.00000 0.00417 0.00419 2.01094 A2 2.10446 -0.00072 0.00000 -0.02109 -0.02113 2.08333 A3 1.59972 -0.00014 0.00000 -0.01935 -0.01956 1.58017 A4 2.08144 0.00041 0.00000 0.02195 0.02191 2.10335 A5 1.59657 -0.00013 0.00000 0.00402 0.00381 1.60038 A6 1.90169 0.00031 0.00000 0.00445 0.00438 1.90607 A7 2.07899 0.00045 0.00000 0.02228 0.02214 2.10114 A8 2.10549 -0.00075 0.00000 -0.02379 -0.02379 2.08170 A9 1.90256 0.00035 0.00000 0.00748 0.00735 1.90992 A10 2.00669 0.00030 0.00000 0.00222 0.00234 2.00903 A11 1.59757 -0.00004 0.00000 0.01259 0.01221 1.60978 A12 1.60118 -0.00027 0.00000 -0.02129 -0.02147 1.57971 A13 2.06363 0.00003 0.00000 -0.00037 -0.00039 2.06324 A14 2.07495 0.00063 0.00000 -0.00624 -0.00626 2.06869 A15 2.11648 -0.00055 0.00000 0.01040 0.01030 2.12677 A16 2.06606 0.00003 0.00000 -0.00514 -0.00515 2.06091 A17 2.11809 -0.00072 0.00000 0.01019 0.01004 2.12813 A18 2.07704 0.00063 0.00000 -0.00886 -0.00886 2.06818 A19 1.77201 0.00008 0.00000 0.00266 0.00265 1.77466 A20 1.80526 0.00012 0.00000 -0.00151 -0.00153 1.80373 A21 1.50183 -0.00012 0.00000 -0.00075 -0.00080 1.50102 A22 2.10328 -0.00046 0.00000 -0.01470 -0.01471 2.08857 A23 2.10058 0.00042 0.00000 0.01364 0.01365 2.11423 A24 1.99837 0.00005 0.00000 0.00208 0.00209 2.00045 A25 1.76776 0.00028 0.00000 0.00383 0.00375 1.77151 A26 1.49978 -0.00027 0.00000 -0.00208 -0.00209 1.49768 A27 1.80629 0.00007 0.00000 -0.00282 -0.00280 1.80349 A28 2.10181 0.00035 0.00000 0.01156 0.01157 2.11338 A29 2.10507 -0.00053 0.00000 -0.01310 -0.01309 2.09198 A30 1.99757 0.00018 0.00000 0.00298 0.00298 2.00055 D1 2.68384 -0.00006 0.00000 -0.00113 -0.00129 2.68255 D2 0.01224 -0.00015 0.00000 -0.00360 -0.00359 0.00865 D3 -1.80233 0.00033 0.00000 0.03010 0.03008 -1.77226 D4 0.00865 -0.00014 0.00000 -0.01457 -0.01461 -0.00595 D5 -2.66294 -0.00023 0.00000 -0.01704 -0.01691 -2.67985 D6 1.80567 0.00025 0.00000 0.01666 0.01676 1.82243 D7 -1.78774 -0.00038 0.00000 -0.03303 -0.03314 -1.82088 D8 1.82385 -0.00047 0.00000 -0.03550 -0.03545 1.78841 D9 0.00928 0.00001 0.00000 -0.00180 -0.00178 0.00750 D10 3.03296 -0.00034 0.00000 -0.04746 -0.04746 2.98550 D11 0.93451 -0.00065 0.00000 -0.05899 -0.05900 0.87551 D12 -1.05840 -0.00077 0.00000 -0.06150 -0.06151 -1.11990 D13 -1.24230 -0.00003 0.00000 -0.04392 -0.04391 -1.28621 D14 2.94244 -0.00035 0.00000 -0.05546 -0.05545 2.88699 D15 0.94953 -0.00047 0.00000 -0.05796 -0.05796 0.89157 D16 0.88215 0.00043 0.00000 -0.01734 -0.01734 0.86481 D17 -1.21630 0.00012 0.00000 -0.02888 -0.02887 -1.24517 D18 3.07398 -0.00001 0.00000 -0.03138 -0.03138 3.04260 D19 -0.89607 -0.00052 0.00000 0.01731 0.01725 -0.87882 D20 -3.08735 -0.00009 0.00000 0.03311 0.03307 -3.05428 D21 1.20166 -0.00011 0.00000 0.03120 0.03115 1.23282 D22 1.22636 0.00004 0.00000 0.04861 0.04863 1.27499 D23 -0.96492 0.00047 0.00000 0.06441 0.06444 -0.90047 D24 -2.95909 0.00044 0.00000 0.06249 0.06253 -2.89656 D25 -3.04886 0.00033 0.00000 0.05048 0.05045 -2.99841 D26 1.04305 0.00076 0.00000 0.06628 0.06626 1.10931 D27 -0.95112 0.00073 0.00000 0.06436 0.06435 -0.88677 D28 -0.01426 0.00034 0.00000 0.02583 0.02586 0.01159 D29 2.90129 0.00012 0.00000 0.00532 0.00531 2.90660 D30 -2.90041 -0.00023 0.00000 0.00989 0.00988 -2.89053 D31 0.01515 -0.00045 0.00000 -0.01062 -0.01067 0.00448 D32 -1.85732 -0.00042 0.00000 -0.02588 -0.02588 -1.88320 D33 0.11998 -0.00044 0.00000 -0.03283 -0.03281 0.08717 D34 2.81712 -0.00042 0.00000 -0.02965 -0.02966 2.78745 D35 1.02721 0.00006 0.00000 -0.00897 -0.00901 1.01820 D36 3.00450 0.00004 0.00000 -0.01592 -0.01593 2.98857 D37 -0.58154 0.00007 0.00000 -0.01275 -0.01279 -0.59433 D38 -1.04123 0.00046 0.00000 0.02427 0.02428 -1.01694 D39 0.56286 0.00038 0.00000 0.02663 0.02663 0.58949 D40 -3.01756 0.00041 0.00000 0.03119 0.03119 -2.98637 D41 1.87295 0.00016 0.00000 0.00413 0.00414 1.87708 D42 -2.80616 0.00008 0.00000 0.00648 0.00649 -2.79967 D43 -0.10339 0.00011 0.00000 0.01104 0.01105 -0.09235 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.078486 0.001800 NO RMS Displacement 0.023615 0.001200 NO Predicted change in Energy=-2.915232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231561 0.894133 1.922160 2 1 0 3.045263 0.194229 1.882623 3 1 0 2.516001 1.925970 1.900778 4 6 0 1.035376 0.509170 2.490407 5 1 0 0.380934 1.238685 2.921239 6 1 0 0.939632 -0.482684 2.891732 7 6 0 -0.323496 1.133576 0.098920 8 1 0 -1.142298 1.828965 0.094462 9 6 0 0.882178 1.530592 -0.479850 10 1 0 0.942240 2.519623 -0.895469 11 6 0 -0.410918 0.025879 0.898327 12 1 0 -1.318744 -0.169547 1.438900 13 1 0 0.193502 -0.838115 0.714847 14 6 0 2.043623 0.832187 -0.285074 15 1 0 2.036606 -0.232608 -0.176093 16 1 0 2.977364 1.241325 -0.624850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074029 0.000000 3 H 1.070537 1.810904 0.000000 4 C 1.379116 2.123260 2.132425 0.000000 5 H 2.131126 3.044381 2.464186 1.070561 0.000000 6 H 2.122445 2.431088 3.044428 1.074245 1.810007 7 C 3.147992 3.925877 3.455044 2.820572 2.910799 8 H 3.949343 4.837928 4.081095 3.496380 3.264863 9 C 2.827643 3.470746 2.914291 3.144709 3.450197 10 H 3.499086 4.189028 3.263150 3.938877 4.064864 11 C 2.963916 3.597550 3.630718 2.204553 2.487991 12 H 3.737596 4.401566 4.394291 2.666122 2.658825 13 H 2.934616 3.249919 3.800079 2.382549 3.035851 14 C 2.216087 2.471677 2.489469 2.970556 3.634587 15 H 2.389606 2.331928 3.033590 2.943283 3.807809 16 H 2.676570 2.718169 2.657140 3.743287 4.395020 6 7 8 9 10 6 H 0.000000 7 C 3.465196 0.000000 8 H 4.183643 1.074254 0.000000 9 C 3.927358 1.395079 2.125408 0.000000 10 H 4.832881 2.124153 2.408790 1.074491 0.000000 11 C 2.460952 1.368827 2.105288 2.415705 3.356710 12 H 2.703523 2.117592 2.415098 3.378777 4.218171 13 H 2.328490 2.129370 3.046728 2.740866 3.798438 14 C 3.611063 2.416928 3.359718 1.369183 2.105485 15 H 3.267635 2.740834 3.798514 2.129283 3.047936 16 H 4.414851 3.380996 4.223073 2.120025 2.418473 11 12 13 14 15 11 C 0.000000 12 H 1.074504 0.000000 13 H 1.070268 1.805028 0.000000 14 C 2.841715 3.909102 2.685647 0.000000 15 H 2.685436 3.724320 2.134817 1.070380 0.000000 16 H 3.908687 4.970531 3.724077 1.074576 1.805239 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 1.527465 -0.698605 -0.227831 2 1 0 2.020947 -1.224688 0.567940 3 1 0 1.430061 -1.244199 -1.143740 4 6 0 1.531399 0.680502 -0.231330 5 1 0 1.442434 1.219943 -1.151759 6 1 0 2.035295 1.206339 0.558345 7 6 0 -1.288540 0.707360 -0.284699 8 1 0 -1.821232 1.221154 -1.063337 9 6 0 -1.299522 -0.687673 -0.287734 10 1 0 -1.831892 -1.187579 -1.075901 11 6 0 -0.415326 1.421253 0.490892 12 1 0 -0.338531 2.485415 0.363528 13 1 0 -0.109961 1.064143 1.452504 14 6 0 -0.441681 -1.420339 0.488134 15 1 0 -0.131760 -1.070562 1.451108 16 1 0 -0.378127 -2.484954 0.356719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4219556 3.6298011 2.3458167 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 227.3585555184 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= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000400 -0.000019 0.002672 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603093428 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.002749626 -0.001976849 0.000894841 2 1 0.000153355 0.000506474 0.000326179 3 1 -0.000635951 0.000253350 0.000231581 4 6 0.003701234 -0.000205030 -0.000758421 5 1 0.000093806 0.000599069 -0.000476597 6 1 -0.000093904 0.000474107 0.000333976 7 6 0.000422386 0.001011507 -0.000749705 8 1 0.000153752 0.000595194 -0.000197598 9 6 -0.000359488 0.000901921 0.000478891 10 1 -0.000512779 0.000017653 -0.000497360 11 6 -0.000008426 -0.000649624 0.000149847 12 1 0.000100169 -0.000369366 -0.000057403 13 1 0.000725491 -0.000075677 -0.000365116 14 6 -0.000250637 -0.000447318 0.000549985 15 1 -0.000562271 -0.000445503 0.000189140 16 1 -0.000177109 -0.000189910 -0.000052238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701234 RMS 0.000850771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897825 RMS 0.000562513 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07174 -0.00085 0.01369 0.01739 0.02041 Eigenvalues --- 0.02662 0.03048 0.03456 0.04029 0.04524 Eigenvalues --- 0.04641 0.05748 0.06151 0.06524 0.07872 Eigenvalues --- 0.08147 0.08214 0.08680 0.08970 0.09355 Eigenvalues --- 0.10025 0.11090 0.12298 0.15529 0.16221 Eigenvalues --- 0.19937 0.20273 0.21234 0.33542 0.37185 Eigenvalues --- 0.37214 0.37226 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37251 0.37298 0.41573 Eigenvalues --- 0.43556 0.508551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57398 0.56865 -0.19985 -0.19356 0.18089 D34 D37 D5 R3 R10 1 0.17226 0.17051 -0.14630 -0.14486 -0.12046 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00052 -0.00125 0.00022 -0.07174 2 R2 0.00007 -0.00250 0.00015 -0.00085 3 R3 -0.01812 -0.14486 -0.00132 0.01369 4 R4 -0.32301 0.57398 0.00036 0.01739 5 R5 0.00007 -0.00279 -0.00046 0.02041 6 R6 0.00054 -0.00145 -0.00052 0.02662 7 R7 -0.29365 0.56865 0.00009 0.03048 8 R8 0.00055 0.00236 -0.00023 0.03456 9 R9 -0.01805 0.09263 0.00001 0.04029 10 R10 0.04832 -0.12046 0.00016 0.04524 11 R11 0.00058 0.00219 -0.00012 0.04641 12 R12 0.07488 -0.10481 0.00001 0.05748 13 R13 0.00058 -0.00152 0.00014 0.06151 14 R14 0.00003 -0.00748 -0.00003 0.06524 15 R15 0.00005 -0.00452 0.00028 0.07872 16 R16 0.00059 -0.00145 0.00010 0.08147 17 A1 0.00104 -0.00032 0.00005 0.08214 18 A2 0.02835 0.03378 0.00009 0.08680 19 A3 0.01187 -0.08750 0.00004 0.08970 20 A4 -0.01245 0.03139 -0.00032 0.09355 21 A5 -0.04425 -0.05395 -0.00045 0.10025 22 A6 -0.00639 -0.01260 -0.00008 0.11090 23 A7 -0.03546 0.02829 -0.00008 0.12298 24 A8 0.05282 0.03765 0.00026 0.15529 25 A9 -0.00163 -0.01293 -0.00081 0.16221 26 A10 0.00003 0.00241 0.00026 0.19937 27 A11 -0.00286 -0.06394 0.00029 0.20273 28 A12 -0.03482 -0.07993 0.00172 0.21234 29 A13 0.04266 -0.01100 -0.00143 0.33542 30 A14 0.04305 -0.02569 0.00002 0.37185 31 A15 -0.08381 0.03670 0.00002 0.37214 32 A16 0.02634 -0.01566 -0.00043 0.37226 33 A17 -0.05427 0.03571 0.00003 0.37228 34 A18 0.02725 -0.01818 -0.00004 0.37230 35 A19 -0.01377 -0.04635 0.00003 0.37230 36 A20 -0.01683 -0.00099 -0.00009 0.37231 37 A21 -0.01784 -0.10046 -0.00048 0.37236 38 A22 0.05300 0.00906 -0.00015 0.37251 39 A23 -0.03458 0.04473 0.00049 0.37298 40 A24 -0.00169 0.00937 0.00085 0.41573 41 A25 -0.04039 -0.05169 -0.00184 0.43556 42 A26 -0.00143 -0.11503 -0.00381 0.50855 43 A27 -0.01169 0.00847 0.000001000.00000 44 A28 0.00343 0.03783 0.000001000.00000 45 A29 0.02630 0.02291 0.000001000.00000 46 A30 -0.00784 0.00458 0.000001000.00000 47 D1 -0.12083 0.18089 0.000001000.00000 48 D2 -0.16297 0.01567 0.000001000.00000 49 D3 -0.14401 0.10531 0.000001000.00000 50 D4 -0.16351 0.01891 0.000001000.00000 51 D5 -0.20566 -0.14630 0.000001000.00000 52 D6 -0.18670 -0.05666 0.000001000.00000 53 D7 -0.09675 0.08009 0.000001000.00000 54 D8 -0.13890 -0.08513 0.000001000.00000 55 D9 -0.11994 0.00452 0.000001000.00000 56 D10 0.22828 -0.01348 0.000001000.00000 57 D11 0.22652 -0.02800 0.000001000.00000 58 D12 0.23522 -0.00683 0.000001000.00000 59 D13 0.22868 -0.01836 0.000001000.00000 60 D14 0.22692 -0.03288 0.000001000.00000 61 D15 0.23562 -0.01171 0.000001000.00000 62 D16 0.19411 -0.01095 0.000001000.00000 63 D17 0.19235 -0.02547 0.000001000.00000 64 D18 0.20105 -0.00430 0.000001000.00000 65 D19 -0.01060 -0.00022 0.000001000.00000 66 D20 -0.05641 0.01012 0.000001000.00000 67 D21 -0.05008 0.02350 0.000001000.00000 68 D22 -0.05122 -0.00147 0.000001000.00000 69 D23 -0.09704 0.00888 0.000001000.00000 70 D24 -0.09070 0.02225 0.000001000.00000 71 D25 -0.05292 -0.00464 0.000001000.00000 72 D26 -0.09873 0.00571 0.000001000.00000 73 D27 -0.09240 0.01909 0.000001000.00000 74 D28 -0.03881 -0.00098 0.000001000.00000 75 D29 -0.03767 0.00490 0.000001000.00000 76 D30 -0.05447 0.00274 0.000001000.00000 77 D31 -0.05333 0.00862 0.000001000.00000 78 D32 0.06984 0.03456 0.000001000.00000 79 D33 0.06387 0.00485 0.000001000.00000 80 D34 0.10756 0.17226 0.000001000.00000 81 D35 0.08542 0.03281 0.000001000.00000 82 D36 0.07945 0.00309 0.000001000.00000 83 D37 0.12315 0.17051 0.000001000.00000 84 D38 -0.05955 -0.04001 0.000001000.00000 85 D39 -0.08514 -0.19985 0.000001000.00000 86 D40 -0.02856 -0.02451 0.000001000.00000 87 D41 -0.05859 -0.03373 0.000001000.00000 88 D42 -0.08418 -0.19356 0.000001000.00000 89 D43 -0.02760 -0.01822 0.000001000.00000 RFO step: Lambda0=6.785044826D-07 Lambda=-8.82663947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08066480 RMS(Int)= 0.00351429 Iteration 2 RMS(Cart)= 0.00434997 RMS(Int)= 0.00112250 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00112249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 -0.00023 0.00000 -0.00077 -0.00077 2.02886 R2 2.02302 0.00007 0.00000 0.00036 0.00036 2.02338 R3 2.60615 -0.00390 0.00000 -0.03027 -0.03106 2.57509 R4 4.18780 0.00008 0.00000 0.00339 0.00333 4.19113 R5 2.02307 0.00016 0.00000 0.00140 0.00140 2.02447 R6 2.03003 -0.00030 0.00000 -0.00174 -0.00174 2.02829 R7 4.16600 0.00045 0.00000 -0.03224 -0.03279 4.13321 R8 2.03005 0.00027 0.00000 0.00091 0.00091 2.03096 R9 2.63632 -0.00178 0.00000 -0.00652 -0.00566 2.63066 R10 2.58671 0.00105 0.00000 0.00901 0.00970 2.59640 R11 2.03049 0.00018 0.00000 0.00043 0.00043 2.03092 R12 2.58738 0.00017 0.00000 0.00102 0.00122 2.58860 R13 2.03052 -0.00005 0.00000 -0.00079 -0.00079 2.02973 R14 2.02251 0.00053 0.00000 0.00283 0.00283 2.02534 R15 2.02273 0.00047 0.00000 0.00294 0.00294 2.02567 R16 2.03065 -0.00021 0.00000 -0.00070 -0.00070 2.02995 A1 2.01094 0.00011 0.00000 -0.00344 -0.00327 2.00767 A2 2.08333 -0.00019 0.00000 -0.00355 -0.00322 2.08011 A3 1.58017 0.00026 0.00000 0.03614 0.03764 1.61781 A4 2.10335 -0.00003 0.00000 0.00447 0.00446 2.10780 A5 1.60038 -0.00002 0.00000 -0.03929 -0.03664 1.56374 A6 1.90607 0.00004 0.00000 0.00854 0.00342 1.90949 A7 2.10114 -0.00001 0.00000 -0.01034 -0.00966 2.09147 A8 2.08170 -0.00011 0.00000 0.01549 0.01549 2.09718 A9 1.90992 -0.00016 0.00000 -0.01405 -0.01946 1.89046 A10 2.00903 0.00010 0.00000 -0.00122 -0.00136 2.00767 A11 1.60978 -0.00003 0.00000 0.02787 0.02969 1.63946 A12 1.57971 0.00025 0.00000 -0.02233 -0.01948 1.56023 A13 2.06324 -0.00027 0.00000 0.00080 0.00078 2.06403 A14 2.06869 0.00089 0.00000 0.01681 0.01705 2.08574 A15 2.12677 -0.00062 0.00000 -0.01850 -0.01889 2.10789 A16 2.06091 -0.00002 0.00000 0.00433 0.00443 2.06534 A17 2.12813 -0.00078 0.00000 -0.00725 -0.00826 2.11987 A18 2.06818 0.00083 0.00000 0.01104 0.01121 2.07939 A19 1.77466 0.00049 0.00000 -0.01183 -0.01427 1.76040 A20 1.80373 -0.00014 0.00000 -0.00020 0.00156 1.80529 A21 1.50102 -0.00026 0.00000 0.01148 0.01152 1.51254 A22 2.08857 -0.00020 0.00000 0.01106 0.01141 2.09998 A23 2.11423 0.00004 0.00000 -0.01197 -0.01188 2.10235 A24 2.00045 0.00012 0.00000 0.00073 0.00062 2.00107 A25 1.77151 0.00073 0.00000 0.02095 0.01905 1.79056 A26 1.49768 -0.00039 0.00000 -0.01216 -0.01197 1.48572 A27 1.80349 -0.00010 0.00000 -0.00215 -0.00090 1.80259 A28 2.11338 0.00022 0.00000 0.00551 0.00525 2.11863 A29 2.09198 -0.00053 0.00000 -0.01240 -0.01182 2.08016 A30 2.00055 0.00021 0.00000 0.00428 0.00417 2.00472 D1 2.68255 -0.00007 0.00000 0.09786 0.09913 2.78168 D2 0.00865 -0.00007 0.00000 0.08864 0.08854 0.09719 D3 -1.77226 -0.00022 0.00000 0.11807 0.11821 -1.65405 D4 -0.00595 0.00017 0.00000 0.10504 0.10505 0.09910 D5 -2.67985 0.00017 0.00000 0.09582 0.09446 -2.58539 D6 1.82243 0.00002 0.00000 0.12524 0.12412 1.94655 D7 -1.82088 0.00018 0.00000 0.14660 0.14677 -1.67410 D8 1.78841 0.00018 0.00000 0.13738 0.13618 1.92459 D9 0.00750 0.00003 0.00000 0.16681 0.16585 0.17335 D10 2.98550 0.00052 0.00000 -0.12160 -0.12170 2.86380 D11 0.87551 0.00033 0.00000 -0.12563 -0.12534 0.75017 D12 -1.11990 0.00021 0.00000 -0.12721 -0.12693 -1.24683 D13 -1.28621 0.00064 0.00000 -0.12466 -0.12534 -1.41155 D14 2.88699 0.00046 0.00000 -0.12869 -0.12898 2.75801 D15 0.89157 0.00033 0.00000 -0.13027 -0.13057 0.76100 D16 0.86481 0.00060 0.00000 -0.13466 -0.13524 0.72957 D17 -1.24517 0.00042 0.00000 -0.13869 -0.13888 -1.38405 D18 3.04260 0.00029 0.00000 -0.14027 -0.14047 2.90213 D19 -0.87882 -0.00038 0.00000 -0.16244 -0.16218 -1.04100 D20 -3.05428 -0.00031 0.00000 -0.16952 -0.16932 3.05958 D21 1.23282 -0.00037 0.00000 -0.17289 -0.17270 1.06012 D22 1.27499 -0.00044 0.00000 -0.16522 -0.16520 1.10979 D23 -0.90047 -0.00038 0.00000 -0.17229 -0.17234 -1.07282 D24 -2.89656 -0.00043 0.00000 -0.17567 -0.17571 -3.07228 D25 -2.99841 -0.00033 0.00000 -0.16671 -0.16699 3.11779 D26 1.10931 -0.00026 0.00000 -0.17379 -0.17413 0.93518 D27 -0.88677 -0.00032 0.00000 -0.17716 -0.17750 -1.06428 D28 0.01159 -0.00021 0.00000 -0.01600 -0.01614 -0.00454 D29 2.90660 0.00005 0.00000 0.02350 0.02268 2.92928 D30 -2.89053 -0.00033 0.00000 -0.01408 -0.01360 -2.90413 D31 0.00448 -0.00008 0.00000 0.02542 0.02521 0.02970 D32 -1.88320 0.00004 0.00000 0.02937 0.02846 -1.85474 D33 0.08717 0.00011 0.00000 0.02591 0.02551 0.11269 D34 2.78745 0.00003 0.00000 0.02573 0.02611 2.81356 D35 1.01820 0.00001 0.00000 0.02531 0.02367 1.04187 D36 2.98857 0.00008 0.00000 0.02185 0.02072 3.00929 D37 -0.59433 0.00000 0.00000 0.02166 0.02132 -0.57301 D38 -1.01694 0.00001 0.00000 0.01157 0.01264 -1.00430 D39 0.58949 0.00005 0.00000 0.01114 0.01130 0.60079 D40 -2.98637 -0.00014 0.00000 0.00513 0.00590 -2.98047 D41 1.87708 0.00016 0.00000 0.05030 0.05081 1.92789 D42 -2.79967 0.00020 0.00000 0.04987 0.04947 -2.75020 D43 -0.09235 0.00000 0.00000 0.04386 0.04406 -0.04828 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.285444 0.001800 NO RMS Displacement 0.080835 0.001200 NO Predicted change in Energy=-4.278596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234055 0.823748 1.925008 2 1 0 2.970457 0.043179 1.891962 3 1 0 2.627651 1.819216 1.900894 4 6 0 1.019354 0.567838 2.487062 5 1 0 0.408547 1.379050 2.828442 6 1 0 0.836016 -0.373100 2.969809 7 6 0 -0.334494 1.119450 0.106485 8 1 0 -1.174028 1.790450 0.105841 9 6 0 0.859175 1.556682 -0.460863 10 1 0 0.892417 2.545553 -0.880439 11 6 0 -0.367438 -0.004811 0.895606 12 1 0 -1.262739 -0.267930 1.427458 13 1 0 0.293946 -0.825227 0.700242 14 6 0 2.029779 0.867867 -0.282971 15 1 0 2.043232 -0.201770 -0.214090 16 1 0 2.952892 1.311186 -0.607387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073624 0.000000 3 H 1.070726 1.808841 0.000000 4 C 1.362679 2.106233 2.120415 0.000000 5 H 2.111168 3.037257 2.445100 1.071303 0.000000 6 H 2.116263 2.427114 3.026348 1.073323 1.809072 7 C 3.160999 3.907555 3.533254 2.793623 2.833470 8 H 3.982325 4.839415 4.204260 3.460624 3.175901 9 C 2.849539 3.504852 2.962149 3.113476 3.324778 10 H 3.554595 4.273913 3.357740 3.907370 3.917992 11 C 2.917866 3.483758 3.648045 2.187201 2.500615 12 H 3.696876 4.269953 4.440209 2.651267 2.732856 13 H 2.825455 3.055820 3.725698 2.378986 3.066139 14 C 2.217848 2.509047 2.455969 2.963792 3.545503 15 H 2.379883 2.314130 2.983134 2.989456 3.798445 16 H 2.677190 2.802658 2.579797 3.723809 4.275888 6 7 8 9 10 6 H 0.000000 7 C 3.434593 0.000000 8 H 4.113822 1.074736 0.000000 9 C 3.936256 1.392085 2.123609 0.000000 10 H 4.831783 2.124406 2.411042 1.074716 0.000000 11 C 2.426161 1.373958 2.120678 2.404755 3.353495 12 H 2.606661 2.128716 2.447747 3.376016 4.229276 13 H 2.376804 2.128204 3.057781 2.709454 3.770793 14 C 3.680442 2.409306 3.356592 1.369827 2.113100 15 H 3.409390 2.738973 3.797638 2.134255 3.052242 16 H 4.484899 3.369464 4.215431 2.113147 2.417391 11 12 13 14 15 11 C 0.000000 12 H 1.074087 0.000000 13 H 1.071765 1.806292 0.000000 14 C 2.810206 3.880242 2.616560 0.000000 15 H 2.661117 3.691679 2.069952 1.071937 0.000000 16 H 3.874974 4.940217 3.652964 1.074205 1.808646 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 1.536695 -0.697033 -0.170536 2 1 0 2.018433 -1.133026 0.684161 3 1 0 1.483557 -1.329960 -1.032530 4 6 0 1.511470 0.659342 -0.299008 5 1 0 1.346289 1.100554 -1.261160 6 1 0 2.044414 1.277070 0.398420 7 6 0 -1.281001 0.732440 -0.265976 8 1 0 -1.815858 1.275722 -1.023492 9 6 0 -1.309237 -0.658706 -0.308621 10 1 0 -1.867874 -1.133719 -1.094307 11 6 0 -0.375473 1.393149 0.528532 12 1 0 -0.276946 2.460878 0.466012 13 1 0 -0.059389 0.968841 1.460591 14 6 0 -0.464682 -1.414815 0.460436 15 1 0 -0.168263 -1.098149 1.440695 16 1 0 -0.410995 -2.474476 0.292651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4847120 3.6321064 2.3717749 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 228.0854723354 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001422 -0.002518 0.005399 Ang= -0.70 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=4724209. 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) = -231.602242413 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012762159 0.003044772 -0.005496544 2 1 0.001331975 0.000445845 0.000450812 3 1 -0.000825810 0.000291652 -0.000267249 4 6 -0.012604849 -0.002554458 0.004799486 5 1 0.000105978 -0.000382089 0.001056190 6 1 -0.000120212 -0.000548491 -0.000295122 7 6 -0.000164281 -0.002043593 0.002171295 8 1 -0.000356617 -0.001101326 0.000357466 9 6 -0.000292019 -0.000893490 -0.002198764 10 1 0.000621003 0.000181122 0.001122293 11 6 -0.000795510 0.002121902 -0.001056825 12 1 -0.000448226 0.000405797 -0.000257780 13 1 -0.001281666 0.000176301 0.000186707 14 6 0.001986527 0.001031267 -0.000085479 15 1 -0.000609379 0.001144072 0.000018558 16 1 0.000690926 -0.001319281 -0.000505044 ------------------------------------------------------------------- Cartesian Forces: Max 0.012762159 RMS 0.002995945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014367828 RMS 0.001698088 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07211 0.00210 0.01363 0.01730 0.02046 Eigenvalues --- 0.02705 0.03051 0.03470 0.04030 0.04548 Eigenvalues --- 0.04624 0.05755 0.06144 0.06569 0.07937 Eigenvalues --- 0.08104 0.08236 0.08646 0.08928 0.09342 Eigenvalues --- 0.10030 0.11071 0.12285 0.15571 0.16266 Eigenvalues --- 0.19826 0.20118 0.21416 0.33641 0.37185 Eigenvalues --- 0.37213 0.37227 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37251 0.37297 0.41559 Eigenvalues --- 0.43683 0.510521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57358 0.56985 -0.20244 -0.19639 0.17623 D34 D37 D5 R3 R10 1 0.16837 0.16692 -0.15142 -0.14371 -0.11923 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.7490 Tangent TS vect // Eig F Eigenval 1 R1 0.00071 -0.00060 0.00042 0.01363 2 R2 0.00014 0.00155 -0.00163 0.00210 3 R3 -0.03151 0.01634 -0.00116 -0.07211 4 R4 -0.29990 -0.02176 -0.00012 0.01730 5 R5 0.00025 0.00109 0.00090 0.02046 6 R6 0.00065 -0.00156 0.00079 0.02705 7 R7 -0.27795 -0.00599 -0.00021 0.03051 8 R8 0.00092 -0.00188 0.00023 0.03470 9 R9 -0.01991 0.01672 -0.00006 0.04030 10 R10 0.04169 -0.00351 0.00004 0.04548 11 R11 0.00092 -0.00327 -0.00046 0.04624 12 R12 0.06868 0.01239 0.00068 0.05755 13 R13 0.00080 -0.00406 -0.00085 0.06144 14 R14 0.00034 -0.00023 0.00049 0.06569 15 R15 0.00038 -0.00309 -0.00070 0.07937 16 R16 0.00082 -0.00106 0.00016 0.08104 17 A1 0.00098 -0.00584 -0.00009 0.08236 18 A2 0.03321 0.07041 0.00004 0.08646 19 A3 0.00226 0.06936 0.00079 0.08928 20 A4 -0.00886 -0.07807 -0.00034 0.09342 21 A5 -0.05933 -0.02887 0.00031 0.10030 22 A6 -0.00281 -0.01092 0.00050 0.11071 23 A7 -0.03210 -0.07764 -0.00026 0.12285 24 A8 0.05880 0.08356 -0.00098 0.15571 25 A9 -0.00217 -0.03171 0.00134 0.16266 26 A10 -0.00051 0.00292 0.00002 0.19826 27 A11 -0.01132 -0.04563 -0.00051 0.20118 28 A12 -0.04633 0.06447 -0.00239 0.21416 29 A13 0.04368 0.02867 0.00574 0.33641 30 A14 0.04583 0.02747 -0.00028 0.37185 31 A15 -0.08944 -0.04497 -0.00011 0.37213 32 A16 0.02729 0.01335 -0.00065 0.37227 33 A17 -0.05715 -0.04049 0.00013 0.37228 34 A18 0.02880 0.01405 -0.00020 0.37230 35 A19 -0.02165 -0.04257 0.00011 0.37230 36 A20 -0.01910 0.02852 -0.00002 0.37231 37 A21 -0.02972 -0.00246 0.00069 0.37238 38 A22 0.05932 0.06434 -0.00014 0.37251 39 A23 -0.03183 -0.05095 -0.00137 0.37297 40 A24 -0.00164 -0.01044 -0.00295 0.41559 41 A25 -0.03698 -0.01272 0.00891 0.43683 42 A26 -0.01819 0.01733 0.01071 0.51052 43 A27 -0.01860 0.01584 0.000001000.00000 44 A28 0.00701 -0.05103 0.000001000.00000 45 A29 0.03060 0.05893 0.000001000.00000 46 A30 -0.00741 -0.02128 0.000001000.00000 47 D1 -0.07982 -0.02135 0.000001000.00000 48 D2 -0.14463 -0.04389 0.000001000.00000 49 D3 -0.11185 -0.14006 0.000001000.00000 50 D4 -0.14283 0.01287 0.000001000.00000 51 D5 -0.20763 -0.00966 0.000001000.00000 52 D6 -0.17486 -0.10583 0.000001000.00000 53 D7 -0.06191 0.09428 0.000001000.00000 54 D8 -0.12672 0.07174 0.000001000.00000 55 D9 -0.09394 -0.02443 0.000001000.00000 56 D10 0.22159 0.18953 0.000001000.00000 57 D11 0.21951 0.23867 0.000001000.00000 58 D12 0.23139 0.25651 0.000001000.00000 59 D13 0.21972 0.18326 0.000001000.00000 60 D14 0.21765 0.23240 0.000001000.00000 61 D15 0.22952 0.25024 0.000001000.00000 62 D16 0.18496 0.08443 0.000001000.00000 63 D17 0.18288 0.13357 0.000001000.00000 64 D18 0.19476 0.15141 0.000001000.00000 65 D19 -0.04147 -0.07714 0.000001000.00000 66 D20 -0.09004 -0.14148 0.000001000.00000 67 D21 -0.08047 -0.13144 0.000001000.00000 68 D22 -0.08225 -0.19175 0.000001000.00000 69 D23 -0.13083 -0.25609 0.000001000.00000 70 D24 -0.12126 -0.24605 0.000001000.00000 71 D25 -0.08628 -0.18518 0.000001000.00000 72 D26 -0.13485 -0.24952 0.000001000.00000 73 D27 -0.12529 -0.23948 0.000001000.00000 74 D28 -0.03789 0.02112 0.000001000.00000 75 D29 -0.04002 -0.04922 0.000001000.00000 76 D30 -0.04508 -0.03502 0.000001000.00000 77 D31 -0.04721 -0.10536 0.000001000.00000 78 D32 0.09157 0.08819 0.000001000.00000 79 D33 0.07921 0.12240 0.000001000.00000 80 D34 0.14652 0.12761 0.000001000.00000 81 D35 0.09824 0.14502 0.000001000.00000 82 D36 0.08588 0.17922 0.000001000.00000 83 D37 0.15319 0.18444 0.000001000.00000 84 D38 -0.07100 -0.01389 0.000001000.00000 85 D39 -0.11392 -0.01349 0.000001000.00000 86 D40 -0.03663 -0.05308 0.000001000.00000 87 D41 -0.07344 -0.08493 0.000001000.00000 88 D42 -0.11635 -0.08453 0.000001000.00000 89 D43 -0.03907 -0.12412 0.000001000.00000 RFO step: Lambda0=1.363908739D-02 Lambda=-1.41800042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.10585463 RMS(Int)= 0.02250385 Iteration 2 RMS(Cart)= 0.01840462 RMS(Int)= 0.00160247 Iteration 3 RMS(Cart)= 0.00030810 RMS(Int)= 0.00157153 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00157153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 0.00058 0.00000 0.00074 0.00074 2.02959 R2 2.02338 -0.00003 0.00000 -0.00170 -0.00170 2.02168 R3 2.57509 0.01437 0.00000 -0.01378 -0.01241 2.56268 R4 4.19113 0.00013 0.00000 0.00927 0.01000 4.20112 R5 2.02447 -0.00001 0.00000 -0.00119 -0.00119 2.02328 R6 2.02829 0.00037 0.00000 0.00184 0.00184 2.03013 R7 4.13321 0.00024 0.00000 -0.00771 -0.00735 4.12586 R8 2.03096 -0.00041 0.00000 0.00207 0.00207 2.03302 R9 2.63066 0.00318 0.00000 -0.02141 -0.02289 2.60777 R10 2.59640 -0.00258 0.00000 0.00696 0.00564 2.60205 R11 2.03092 -0.00025 0.00000 0.00365 0.00365 2.03457 R12 2.58860 0.00134 0.00000 -0.01119 -0.01150 2.57709 R13 2.02973 0.00015 0.00000 0.00468 0.00468 2.03441 R14 2.02534 -0.00096 0.00000 0.00041 0.00041 2.02575 R15 2.02567 -0.00115 0.00000 0.00357 0.00357 2.02924 R16 2.02995 0.00020 0.00000 0.00126 0.00126 2.03121 A1 2.00767 -0.00018 0.00000 0.00676 0.00776 2.01544 A2 2.08011 0.00090 0.00000 -0.08108 -0.08187 1.99824 A3 1.61781 0.00037 0.00000 -0.07730 -0.08030 1.53750 A4 2.10780 -0.00063 0.00000 0.08793 0.08712 2.19492 A5 1.56374 0.00074 0.00000 0.03502 0.03136 1.59510 A6 1.90949 -0.00128 0.00000 0.01277 0.01084 1.92033 A7 2.09147 -0.00050 0.00000 0.08778 0.08446 2.17593 A8 2.09718 0.00060 0.00000 -0.09647 -0.09510 2.00208 A9 1.89046 0.00009 0.00000 0.03701 0.03350 1.92396 A10 2.00767 -0.00015 0.00000 -0.00334 -0.00170 2.00597 A11 1.63946 0.00004 0.00000 0.05315 0.04672 1.68618 A12 1.56023 0.00001 0.00000 -0.07095 -0.07156 1.48867 A13 2.06403 0.00036 0.00000 -0.03234 -0.03051 2.03352 A14 2.08574 -0.00184 0.00000 -0.03098 -0.02939 2.05635 A15 2.10789 0.00159 0.00000 0.05063 0.04557 2.15346 A16 2.06534 -0.00030 0.00000 -0.01496 -0.01461 2.05073 A17 2.11987 0.00154 0.00000 0.04546 0.04139 2.16126 A18 2.07939 -0.00128 0.00000 -0.01577 -0.01516 2.06423 A19 1.76040 -0.00058 0.00000 0.05004 0.04508 1.80547 A20 1.80529 0.00025 0.00000 -0.03251 -0.03037 1.77492 A21 1.51254 0.00068 0.00000 0.00536 0.00474 1.51728 A22 2.09998 0.00032 0.00000 -0.07375 -0.07238 2.02760 A23 2.10235 -0.00035 0.00000 0.05701 0.05622 2.15858 A24 2.00107 -0.00012 0.00000 0.01164 0.01167 2.01274 A25 1.79056 -0.00066 0.00000 0.01559 0.01477 1.80533 A26 1.48572 0.00053 0.00000 -0.01646 -0.01774 1.46798 A27 1.80259 0.00006 0.00000 -0.01824 -0.01764 1.78495 A28 2.11863 -0.00078 0.00000 0.05703 0.05714 2.17577 A29 2.08016 0.00107 0.00000 -0.06757 -0.06778 2.01238 A30 2.00472 -0.00033 0.00000 0.02403 0.02393 2.02865 D1 2.78168 -0.00036 0.00000 0.01726 0.01493 2.79661 D2 0.09719 -0.00017 0.00000 0.04779 0.04734 0.14454 D3 -1.65405 -0.00051 0.00000 0.15423 0.15434 -1.49971 D4 0.09910 -0.00054 0.00000 -0.01737 -0.01782 0.08128 D5 -2.58539 -0.00035 0.00000 0.01316 0.01459 -2.57080 D6 1.94655 -0.00068 0.00000 0.11961 0.12159 2.06814 D7 -1.67410 -0.00029 0.00000 -0.11253 -0.11422 -1.78832 D8 1.92459 -0.00011 0.00000 -0.08200 -0.08181 1.84279 D9 0.17335 -0.00044 0.00000 0.02445 0.02519 0.19854 D10 2.86380 -0.00020 0.00000 -0.21280 -0.21267 2.65113 D11 0.75017 0.00051 0.00000 -0.26838 -0.26809 0.48209 D12 -1.24683 0.00073 0.00000 -0.28919 -0.28894 -1.53577 D13 -1.41155 -0.00035 0.00000 -0.20542 -0.20556 -1.61711 D14 2.75801 0.00037 0.00000 -0.26100 -0.26097 2.49703 D15 0.76100 0.00059 0.00000 -0.28181 -0.28183 0.47918 D16 0.72957 -0.00100 0.00000 -0.09298 -0.09298 0.63659 D17 -1.38405 -0.00029 0.00000 -0.14855 -0.14840 -1.53246 D18 2.90213 -0.00007 0.00000 -0.16937 -0.16926 2.73287 D19 -1.04100 0.00115 0.00000 0.09142 0.09068 -0.95031 D20 3.05958 0.00095 0.00000 0.16457 0.16426 -3.05934 D21 1.06012 0.00090 0.00000 0.15279 0.15252 1.21264 D22 1.10979 0.00065 0.00000 0.22204 0.22232 1.33211 D23 -1.07282 0.00044 0.00000 0.29519 0.29590 -0.77691 D24 -3.07228 0.00039 0.00000 0.28341 0.28416 -2.78811 D25 3.11779 0.00050 0.00000 0.21474 0.21447 -2.95092 D26 0.93518 0.00029 0.00000 0.28789 0.28806 1.22324 D27 -1.06428 0.00024 0.00000 0.27611 0.27631 -0.78796 D28 -0.00454 0.00029 0.00000 -0.02353 -0.02306 -0.02760 D29 2.92928 -0.00007 0.00000 0.05567 0.05572 2.98500 D30 -2.90413 0.00007 0.00000 0.04017 0.04164 -2.86248 D31 0.02970 -0.00030 0.00000 0.11937 0.12042 0.15012 D32 -1.85474 -0.00005 0.00000 -0.10205 -0.10110 -1.95584 D33 0.11269 -0.00001 0.00000 -0.14015 -0.14044 -0.02776 D34 2.81356 -0.00044 0.00000 -0.15068 -0.15038 2.66319 D35 1.04187 0.00048 0.00000 -0.16653 -0.16657 0.87530 D36 3.00929 0.00052 0.00000 -0.20463 -0.20591 2.80338 D37 -0.57301 0.00010 0.00000 -0.21516 -0.21584 -0.78885 D38 -1.00430 -0.00027 0.00000 0.01660 0.01865 -0.98565 D39 0.60079 -0.00024 0.00000 0.02048 0.02127 0.62206 D40 -2.98047 -0.00041 0.00000 0.06092 0.06151 -2.91896 D41 1.92789 -0.00052 0.00000 0.09660 0.09812 2.02602 D42 -2.75020 -0.00049 0.00000 0.10047 0.10075 -2.64945 D43 -0.04828 -0.00065 0.00000 0.14092 0.14099 0.09271 Item Value Threshold Converged? Maximum Force 0.014368 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.392450 0.001800 NO RMS Displacement 0.116507 0.001200 NO Predicted change in Energy= 9.233421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243531 0.828657 1.934492 2 1 0 2.859429 -0.042613 1.811757 3 1 0 2.766085 1.761861 1.958885 4 6 0 1.029471 0.585500 2.487638 5 1 0 0.414931 1.325736 2.957458 6 1 0 0.896418 -0.414474 2.857048 7 6 0 -0.330253 1.048998 0.038712 8 1 0 -1.188061 1.690766 -0.059813 9 6 0 0.858309 1.526167 -0.475048 10 1 0 0.840384 2.488065 -0.958375 11 6 0 -0.403221 0.013012 0.942804 12 1 0 -1.316329 -0.060254 1.508361 13 1 0 0.151500 -0.899313 0.847477 14 6 0 2.066140 0.923925 -0.279510 15 1 0 2.217736 -0.137833 -0.226671 16 1 0 2.922754 1.513182 -0.552158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.069826 1.812868 0.000000 4 C 1.356111 2.049412 2.163154 0.000000 5 H 2.153445 3.026646 2.591385 1.070673 0.000000 6 H 2.052120 2.254846 3.006457 1.074297 1.808381 7 C 3.204200 3.809118 3.712485 2.839176 3.025056 8 H 4.061565 4.784304 4.440210 3.553670 3.436096 9 C 2.865527 3.419800 3.101482 3.113144 3.466823 10 H 3.618167 4.260811 3.570168 3.940877 4.106795 11 C 2.941770 3.376841 3.759706 2.183314 2.539970 12 H 3.693827 4.186803 4.493237 2.622739 2.649173 13 H 2.923025 2.999442 3.892702 2.380259 3.077704 14 C 2.223139 2.436576 2.490476 2.974277 3.655941 15 H 2.367571 2.139165 2.947232 3.050026 3.940916 16 H 2.667086 2.830654 2.528186 3.699389 4.317605 6 7 8 9 10 6 H 0.000000 7 C 3.404334 0.000000 8 H 4.157543 1.075829 0.000000 9 C 3.856217 1.379972 2.094552 0.000000 10 H 4.794301 2.106060 2.357476 1.076649 0.000000 11 C 2.352899 1.376943 2.106199 2.427221 3.359601 12 H 2.615469 2.088696 2.354080 3.343605 4.150919 13 H 2.197350 2.163817 3.053868 2.851597 3.899999 14 C 3.605213 2.420663 3.350543 1.363740 2.099969 15 H 3.366264 2.823339 3.869247 2.163014 3.054149 16 H 4.409601 3.338660 4.144001 2.065925 2.334882 11 12 13 14 15 11 C 0.000000 12 H 1.076563 0.000000 13 H 1.071980 1.815299 0.000000 14 C 2.901992 3.950467 2.874047 0.000000 15 H 2.873994 3.937762 2.450097 1.073826 0.000000 16 H 3.943035 4.969030 3.931788 1.074871 1.824511 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 1.566195 -0.665961 -0.155298 2 1 0 1.932380 -0.989086 0.801261 3 1 0 1.652429 -1.380886 -0.946483 4 6 0 1.501539 0.680081 -0.307047 5 1 0 1.458289 1.185327 -1.250019 6 1 0 1.952327 1.243886 0.488584 7 6 0 -1.335604 0.692139 -0.200310 8 1 0 -1.961293 1.198924 -0.913816 9 6 0 -1.296385 -0.684742 -0.283859 10 1 0 -1.909516 -1.154936 -1.033634 11 6 0 -0.392517 1.437623 0.471117 12 1 0 -0.335478 2.479878 0.207601 13 1 0 -0.024234 1.190645 1.447083 14 6 0 -0.427132 -1.463736 0.421374 15 1 0 -0.096884 -1.258249 1.422281 16 1 0 -0.364595 -2.487930 0.101275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339295 3.6228856 2.3044380 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 227.2310496053 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= 6.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.003676 -0.000078 -0.011421 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724099. 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) = -231.592669829 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017036865 -0.003157695 -0.013778036 2 1 0.007790583 0.004505310 0.003355730 3 1 -0.005182836 0.002812440 0.000032560 4 6 -0.017461786 -0.013202313 0.010153141 5 1 0.002148584 0.003685203 -0.002733317 6 1 -0.005046843 0.002151503 0.005038406 7 6 -0.005342706 0.003650961 0.009169815 8 1 -0.000038503 0.000325282 0.003224416 9 6 -0.002057106 -0.005965275 -0.016964012 10 1 0.001024758 0.000789673 0.004431661 11 6 -0.004223739 0.004669569 -0.000406220 12 1 -0.000147727 -0.007245822 -0.001895802 13 1 0.002605902 0.003391620 -0.001375660 14 6 0.008718066 0.007437306 0.004621982 15 1 -0.005013697 0.003352354 -0.000754781 16 1 0.005190185 -0.007200117 -0.002119885 ------------------------------------------------------------------- Cartesian Forces: Max 0.017461786 RMS 0.006700317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023384662 RMS 0.003491869 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07270 0.00072 0.01195 0.01807 0.02368 Eigenvalues --- 0.02544 0.02997 0.03401 0.03892 0.04612 Eigenvalues --- 0.04698 0.05272 0.05874 0.06561 0.07580 Eigenvalues --- 0.08099 0.08338 0.08778 0.09232 0.09314 Eigenvalues --- 0.10222 0.11209 0.12414 0.15520 0.16306 Eigenvalues --- 0.20011 0.20409 0.21423 0.33874 0.37186 Eigenvalues --- 0.37213 0.37226 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37256 0.37289 0.41686 Eigenvalues --- 0.43714 0.513101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57804 0.56439 -0.20173 -0.19815 0.17848 D37 D34 D5 R3 R10 1 0.16723 0.16676 -0.15487 -0.13798 -0.11516 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.7320 Tangent TS vect // Eig F Eigenval 1 R1 0.00177 0.00038 -0.01263 0.01195 2 R2 -0.00008 -0.00109 -0.00155 0.00072 3 R3 -0.08046 -0.00355 -0.00268 -0.07270 4 R4 -0.23232 0.04028 -0.00437 0.01807 5 R5 0.00030 -0.00090 0.00551 0.02368 6 R6 0.00190 0.00140 0.00253 0.02544 7 R7 -0.22385 0.01141 -0.00073 0.02997 8 R8 0.00257 0.00263 0.00204 0.03401 9 R9 -0.02198 -0.01487 0.00032 0.03892 10 R10 0.02968 0.00167 -0.00398 0.04612 11 R11 0.00294 0.00241 -0.00156 0.04698 12 R12 0.04254 -0.00187 0.00311 0.05272 13 R13 0.00290 0.00235 -0.00318 0.05874 14 R14 0.00087 -0.00046 0.00094 0.06561 15 R15 0.00169 -0.00204 -0.00370 0.07580 16 R16 0.00215 0.00195 -0.00230 0.08099 17 A1 -0.00449 -0.00798 -0.00097 0.08338 18 A2 0.03681 -0.06706 0.00055 0.08778 19 A3 -0.05336 -0.05642 0.00043 0.09232 20 A4 0.02437 0.06540 -0.00044 0.09314 21 A5 -0.08254 0.02891 0.00207 0.10222 22 A6 -0.00549 0.03487 -0.00229 0.11209 23 A7 0.00734 0.06415 0.00100 0.12414 24 A8 0.05683 -0.06693 -0.00258 0.15520 25 A9 -0.00137 0.01823 0.00209 0.16306 26 A10 -0.00397 -0.00518 0.00379 0.20011 27 A11 -0.03393 0.02379 0.00111 0.20409 28 A12 -0.10029 -0.04607 -0.00404 0.21423 29 A13 0.03361 -0.02831 0.01057 0.33874 30 A14 0.03962 -0.03734 0.00048 0.37186 31 A15 -0.08476 0.05529 -0.00020 0.37213 32 A16 0.02839 -0.02706 0.00064 0.37226 33 A17 -0.05924 0.05314 -0.00052 0.37228 34 A18 0.02998 -0.03302 -0.00023 0.37230 35 A19 -0.02980 0.03157 0.00000 0.37230 36 A20 -0.04060 -0.00743 -0.00022 0.37231 37 A21 -0.07287 -0.01018 0.00122 0.37238 38 A22 0.06231 -0.06350 0.00139 0.37256 39 A23 -0.00218 0.05526 -0.00523 0.37289 40 A24 -0.00073 0.00526 0.00219 0.41686 41 A25 -0.04497 0.02171 0.01496 0.43714 42 A26 -0.06898 -0.01475 0.01924 0.51310 43 A27 -0.04269 -0.00016 0.000001000.00000 44 A28 0.02741 0.04748 0.000001000.00000 45 A29 0.03766 -0.05346 0.000001000.00000 46 A30 -0.00518 0.00662 0.000001000.00000 47 D1 0.04907 -0.02685 0.000001000.00000 48 D2 -0.09008 -0.00328 0.000001000.00000 49 D3 0.00525 0.06884 0.000001000.00000 50 D4 -0.10422 0.00504 0.000001000.00000 51 D5 -0.24336 0.02862 0.000001000.00000 52 D6 -0.14804 0.10074 0.000001000.00000 53 D7 -0.00092 -0.10426 0.000001000.00000 54 D8 -0.14006 -0.08069 0.000001000.00000 55 D9 -0.04473 -0.00857 0.000001000.00000 56 D10 0.17842 -0.18721 0.000001000.00000 57 D11 0.16703 -0.23365 0.000001000.00000 58 D12 0.18513 -0.23760 0.000001000.00000 59 D13 0.17543 -0.19655 0.000001000.00000 60 D14 0.16404 -0.24299 0.000001000.00000 61 D15 0.18214 -0.24694 0.000001000.00000 62 D16 0.16036 -0.09813 0.000001000.00000 63 D17 0.14897 -0.14457 0.000001000.00000 64 D18 0.16706 -0.14851 0.000001000.00000 65 D19 -0.09320 0.11534 0.000001000.00000 66 D20 -0.13382 0.17589 0.000001000.00000 67 D21 -0.11668 0.17288 0.000001000.00000 68 D22 -0.10520 0.21263 0.000001000.00000 69 D23 -0.14582 0.27319 0.000001000.00000 70 D24 -0.12869 0.27017 0.000001000.00000 71 D25 -0.11693 0.20238 0.000001000.00000 72 D26 -0.15756 0.26294 0.000001000.00000 73 D27 -0.14042 0.25992 0.000001000.00000 74 D28 -0.03829 -0.00108 0.000001000.00000 75 D29 -0.04375 -0.06788 0.000001000.00000 76 D30 -0.00348 0.04527 0.000001000.00000 77 D31 -0.00894 -0.02153 0.000001000.00000 78 D32 0.13792 -0.03979 0.000001000.00000 79 D33 0.09834 -0.05716 0.000001000.00000 80 D34 0.24949 -0.06573 0.000001000.00000 81 D35 0.10133 -0.08496 0.000001000.00000 82 D36 0.06176 -0.10233 0.000001000.00000 83 D37 0.21290 -0.11090 0.000001000.00000 84 D38 -0.11394 0.12616 0.000001000.00000 85 D39 -0.22403 0.13558 0.000001000.00000 86 D40 -0.05277 0.13665 0.000001000.00000 87 D41 -0.11962 0.05935 0.000001000.00000 88 D42 -0.22971 0.06877 0.000001000.00000 89 D43 -0.05845 0.06984 0.000001000.00000 RFO step: Lambda0=1.995002347D-02 Lambda=-5.36871895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.07953771 RMS(Int)= 0.00388443 Iteration 2 RMS(Cart)= 0.00440627 RMS(Int)= 0.00114526 Iteration 3 RMS(Cart)= 0.00000913 RMS(Int)= 0.00114523 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00043 0.00000 0.00103 0.00103 2.03063 R2 2.02168 -0.00008 0.00000 0.00019 0.00019 2.02187 R3 2.56268 0.02338 0.00000 0.06050 0.06152 2.62420 R4 4.20112 0.00088 0.00000 -0.15558 -0.15525 4.04588 R5 2.02328 0.00012 0.00000 -0.00008 -0.00008 2.02320 R6 2.03013 0.00035 0.00000 0.00158 0.00158 2.03171 R7 4.12586 0.00007 0.00000 -0.16923 -0.16901 3.95686 R8 2.03302 -0.00007 0.00000 0.00084 0.00084 2.03386 R9 2.60777 0.00924 0.00000 -0.04032 -0.04118 2.56659 R10 2.60205 -0.00070 0.00000 0.03565 0.03601 2.63805 R11 2.03457 -0.00130 0.00000 0.00064 0.00064 2.03521 R12 2.57709 0.00703 0.00000 0.03949 0.03809 2.61518 R13 2.03441 -0.00038 0.00000 0.00156 0.00156 2.03597 R14 2.02575 -0.00142 0.00000 0.00031 0.00031 2.02605 R15 2.02924 -0.00406 0.00000 -0.00277 -0.00277 2.02647 R16 2.03121 0.00073 0.00000 0.00214 0.00214 2.03335 A1 2.01544 -0.00079 0.00000 -0.01025 -0.01120 2.00423 A2 1.99824 0.00280 0.00000 -0.05132 -0.05130 1.94693 A3 1.53750 0.00139 0.00000 -0.00040 0.00033 1.53784 A4 2.19492 -0.00268 0.00000 0.02553 0.02223 2.21715 A5 1.59510 -0.00039 0.00000 0.04038 0.03933 1.63443 A6 1.92033 0.00084 0.00000 0.03944 0.03809 1.95842 A7 2.17593 -0.00253 0.00000 0.02739 0.02684 2.20277 A8 2.00208 0.00326 0.00000 -0.05101 -0.05177 1.95031 A9 1.92396 -0.00075 0.00000 0.01551 0.01420 1.93816 A10 2.00597 -0.00083 0.00000 -0.00605 -0.00670 1.99927 A11 1.68618 -0.00007 0.00000 0.02866 0.02726 1.71344 A12 1.48867 0.00163 0.00000 0.00968 0.01112 1.49979 A13 2.03352 0.00117 0.00000 -0.01383 -0.01325 2.02026 A14 2.05635 -0.00305 0.00000 -0.02423 -0.02296 2.03339 A15 2.15346 0.00229 0.00000 0.03335 0.03122 2.18468 A16 2.05073 -0.00107 0.00000 -0.01921 -0.01888 2.03185 A17 2.16126 0.00282 0.00000 0.03414 0.02890 2.19016 A18 2.06423 -0.00210 0.00000 -0.02641 -0.02623 2.03800 A19 1.80547 -0.00136 0.00000 0.03389 0.03210 1.83757 A20 1.77492 0.00114 0.00000 0.00682 0.00904 1.78396 A21 1.51728 0.00091 0.00000 0.02228 0.02099 1.53827 A22 2.02760 0.00164 0.00000 -0.04643 -0.04704 1.98056 A23 2.15858 -0.00116 0.00000 0.02328 0.02274 2.18132 A24 2.01274 -0.00085 0.00000 -0.00247 -0.00291 2.00983 A25 1.80533 -0.00270 0.00000 0.03346 0.02994 1.83527 A26 1.46798 0.00134 0.00000 0.03016 0.03073 1.49870 A27 1.78495 0.00157 0.00000 0.00883 0.01057 1.79552 A28 2.17577 -0.00235 0.00000 0.01724 0.01542 2.19118 A29 2.01238 0.00363 0.00000 -0.03936 -0.03887 1.97351 A30 2.02865 -0.00155 0.00000 -0.00452 -0.00540 2.02325 D1 2.79661 -0.00160 0.00000 -0.10766 -0.10726 2.68935 D2 0.14454 -0.00133 0.00000 -0.03531 -0.03516 0.10938 D3 -1.49971 -0.00419 0.00000 -0.03366 -0.03342 -1.53313 D4 0.08128 0.00023 0.00000 -0.00508 -0.00515 0.07612 D5 -2.57080 0.00051 0.00000 0.06726 0.06695 -2.50385 D6 2.06814 -0.00235 0.00000 0.06892 0.06869 2.13683 D7 -1.78832 0.00166 0.00000 -0.11003 -0.11142 -1.89975 D8 1.84279 0.00193 0.00000 -0.03769 -0.03932 1.80347 D9 0.19854 -0.00093 0.00000 -0.03603 -0.03758 0.16096 D10 2.65113 0.00196 0.00000 -0.10302 -0.10318 2.54795 D11 0.48209 0.00418 0.00000 -0.12863 -0.12895 0.35313 D12 -1.53577 0.00553 0.00000 -0.12970 -0.12983 -1.66560 D13 -1.61711 0.00120 0.00000 -0.11431 -0.11502 -1.73213 D14 2.49703 0.00342 0.00000 -0.13991 -0.14079 2.35624 D15 0.47918 0.00477 0.00000 -0.14098 -0.14167 0.33751 D16 0.63659 -0.00170 0.00000 -0.05318 -0.05304 0.58355 D17 -1.53246 0.00052 0.00000 -0.07878 -0.07881 -1.61127 D18 2.73287 0.00187 0.00000 -0.07985 -0.07969 2.65318 D19 -0.95031 0.00142 0.00000 0.11149 0.11042 -0.83990 D20 -3.05934 -0.00032 0.00000 0.14669 0.14603 -2.91331 D21 1.21264 0.00032 0.00000 0.14441 0.14405 1.35669 D22 1.33211 -0.00193 0.00000 0.16752 0.16684 1.49896 D23 -0.77691 -0.00367 0.00000 0.20272 0.20246 -0.57445 D24 -2.78811 -0.00302 0.00000 0.20045 0.20048 -2.58764 D25 -2.95092 -0.00261 0.00000 0.16122 0.16059 -2.79033 D26 1.22324 -0.00435 0.00000 0.19642 0.19621 1.41944 D27 -0.78796 -0.00371 0.00000 0.19414 0.19423 -0.59374 D28 -0.02760 0.00159 0.00000 0.01342 0.01282 -0.01478 D29 2.98500 -0.00177 0.00000 -0.09466 -0.09625 2.88874 D30 -2.86248 0.00062 0.00000 0.03588 0.03588 -2.82660 D31 0.15012 -0.00274 0.00000 -0.07220 -0.07319 0.07693 D32 -1.95584 0.00106 0.00000 -0.02372 -0.02464 -1.98048 D33 -0.02776 0.00231 0.00000 -0.01511 -0.01601 -0.04376 D34 2.66319 0.00122 0.00000 -0.08181 -0.08192 2.58127 D35 0.87530 0.00274 0.00000 -0.04458 -0.04618 0.82913 D36 2.80338 0.00399 0.00000 -0.03597 -0.03754 2.76584 D37 -0.78885 0.00291 0.00000 -0.10267 -0.10346 -0.89231 D38 -0.98565 0.00236 0.00000 0.13901 0.13926 -0.84639 D39 0.62206 0.00152 0.00000 0.20454 0.20430 0.82636 D40 -2.91896 0.00052 0.00000 0.12567 0.12674 -2.79222 D41 2.02602 -0.00096 0.00000 0.03069 0.03037 2.05638 D42 -2.64945 -0.00180 0.00000 0.09622 0.09540 -2.55405 D43 0.09271 -0.00279 0.00000 0.01735 0.01785 0.11056 Item Value Threshold Converged? Maximum Force 0.023385 0.000450 NO RMS Force 0.003492 0.000300 NO Maximum Displacement 0.282888 0.001800 NO RMS Displacement 0.078930 0.001200 NO Predicted change in Energy= 4.872249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.227623 0.841235 1.882335 2 1 0 2.824377 -0.045139 1.768727 3 1 0 2.785117 1.750569 1.966340 4 6 0 0.997980 0.557490 2.461874 5 1 0 0.394210 1.236136 3.028580 6 1 0 0.933734 -0.468174 2.777779 7 6 0 -0.310435 1.027653 0.024396 8 1 0 -1.157929 1.679939 -0.096617 9 6 0 0.854103 1.466023 -0.519972 10 1 0 0.817400 2.413265 -1.031131 11 6 0 -0.417852 0.042574 1.007702 12 1 0 -1.340667 0.088107 1.561875 13 1 0 0.036855 -0.927123 0.958555 14 6 0 2.110170 0.950276 -0.252645 15 1 0 2.367434 -0.090717 -0.242507 16 1 0 2.906701 1.629267 -0.502231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074561 0.000000 3 H 1.069927 1.806975 0.000000 4 C 1.388668 2.044344 2.205187 0.000000 5 H 2.198005 3.022352 2.666351 1.070633 0.000000 6 H 2.047076 2.184416 3.001478 1.075132 1.805176 7 C 3.150940 3.744412 3.725076 2.806118 3.092751 8 H 4.010191 4.723787 4.450661 3.528982 3.517521 9 C 2.836899 3.376941 3.160937 3.120503 3.585606 10 H 3.598374 4.232129 3.646355 3.959495 4.248056 11 C 2.898513 3.331502 3.754362 2.093880 2.483542 12 H 3.660955 4.172306 4.466482 2.549429 2.545387 13 H 2.963093 3.033901 3.967191 2.321164 3.015360 14 C 2.140987 2.363660 2.453552 2.959707 3.713849 15 H 2.324443 2.062992 2.905821 3.099880 4.044028 16 H 2.601595 2.822705 2.474538 3.684812 4.351297 6 7 8 9 10 6 H 0.000000 7 C 3.371435 0.000000 8 H 4.153504 1.076275 0.000000 9 C 3.823953 1.358180 2.067187 0.000000 10 H 4.777449 2.075108 2.304996 1.076986 0.000000 11 C 2.284911 1.395997 2.109075 2.444967 3.361973 12 H 2.638327 2.075564 2.306062 3.324118 4.097231 13 H 2.079568 2.194177 3.055760 2.929348 3.965639 14 C 3.546755 2.437635 3.352197 1.383894 2.101816 15 H 3.364535 2.914270 3.947745 2.188743 3.048682 16 H 4.364667 3.315002 4.085132 2.059155 2.293374 11 12 13 14 15 11 C 0.000000 12 H 1.077390 0.000000 13 H 1.072141 1.814457 0.000000 14 C 2.967034 3.993006 3.047994 0.000000 15 H 3.055914 4.127686 2.752039 1.072359 0.000000 16 H 3.981224 4.967479 4.111574 1.076003 1.821156 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 1.451103 -0.802652 -0.170480 2 1 0 1.795447 -1.138973 0.790247 3 1 0 1.545651 -1.520444 -0.958250 4 6 0 1.527208 0.579230 -0.284542 5 1 0 1.628003 1.134136 -1.194582 6 1 0 2.013794 1.022839 0.565372 7 6 0 -1.268658 0.788358 -0.167498 8 1 0 -1.869410 1.332434 -0.875626 9 6 0 -1.375365 -0.564621 -0.219607 10 1 0 -2.057928 -0.963605 -0.950919 11 6 0 -0.218627 1.489882 0.427572 12 1 0 -0.114860 2.498258 0.062634 13 1 0 0.143809 1.325986 1.423195 14 6 0 -0.509803 -1.462452 0.380280 15 1 0 -0.159160 -1.409151 1.392289 16 1 0 -0.560487 -2.447939 -0.048706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3854593 3.7531691 2.3002469 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 227.5338996113 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= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999072 -0.002628 -0.005341 0.042666 Ang= -4.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724097. 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) = -231.588506556 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.014333946 -0.004500445 -0.035756589 2 1 0.010424887 0.005916687 0.006770681 3 1 -0.006232339 0.003587015 0.005092862 4 6 -0.030571309 -0.020550653 -0.010110696 5 1 0.005108536 0.006192769 -0.001550530 6 1 -0.003061266 0.004117330 0.012717625 7 6 -0.003925199 0.006916415 0.000550396 8 1 -0.001079399 -0.001248774 0.000483202 9 6 -0.008403941 0.001658043 -0.009291434 10 1 0.000514885 -0.000252656 0.000911972 11 6 0.011740859 0.009644754 0.019885516 12 1 -0.000114971 -0.009980699 -0.000028027 13 1 -0.001050999 0.001537837 -0.008701364 14 6 0.011720543 0.004632597 0.028629101 15 1 -0.006561871 0.000987637 -0.006642903 16 1 0.007157640 -0.008657856 -0.002959808 ------------------------------------------------------------------- Cartesian Forces: Max 0.035756589 RMS 0.010915922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021509664 RMS 0.004549522 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07250 0.00074 0.00903 0.01895 0.02364 Eigenvalues --- 0.02445 0.03050 0.03403 0.03877 0.04597 Eigenvalues --- 0.04820 0.05285 0.05747 0.06701 0.07201 Eigenvalues --- 0.08195 0.08409 0.08933 0.09211 0.09402 Eigenvalues --- 0.10536 0.11493 0.12531 0.15411 0.16175 Eigenvalues --- 0.20370 0.20627 0.21642 0.34003 0.37186 Eigenvalues --- 0.37213 0.37226 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.37255 0.37283 0.41666 Eigenvalues --- 0.43596 0.513201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D39 D42 D1 1 0.57573 0.55763 -0.20672 -0.20426 0.18080 D37 D34 D5 R3 R10 1 0.17237 0.16814 -0.15429 -0.13820 -0.11504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00281 -0.00086 -0.02786 -0.07250 2 R2 -0.00004 -0.00306 0.00339 0.00074 3 R3 -0.09432 -0.13820 -0.01780 0.00903 4 R4 -0.24633 0.57573 0.00261 0.01895 5 R5 0.00039 -0.00250 0.00027 0.02364 6 R6 0.00316 -0.00096 0.00164 0.02445 7 R7 -0.24785 0.55763 0.00175 0.03050 8 R8 0.00387 0.00232 0.00331 0.03403 9 R9 -0.03558 0.10042 0.00342 0.03877 10 R10 0.03257 -0.11504 0.00535 0.04597 11 R11 0.00430 0.00055 -0.00053 0.04820 12 R12 0.04149 -0.10088 0.00323 0.05285 13 R13 0.00455 -0.00161 -0.00433 0.05747 14 R14 0.00132 -0.00665 -0.00034 0.06701 15 R15 0.00145 -0.00671 -0.00276 0.07201 16 R16 0.00370 -0.00012 -0.00083 0.08195 17 A1 -0.00450 0.00433 -0.00181 0.08409 18 A2 0.03333 0.03731 -0.00014 0.08933 19 A3 -0.08943 -0.09546 0.00144 0.09211 20 A4 0.05642 0.03730 0.00175 0.09402 21 A5 -0.09406 -0.05106 0.00023 0.10536 22 A6 0.00381 -0.01949 -0.00153 0.11493 23 A7 0.03887 0.03696 0.00050 0.12531 24 A8 0.05027 0.03933 -0.00196 0.15411 25 A9 0.00290 -0.01229 0.00290 0.16175 26 A10 -0.00312 0.00719 -0.00250 0.20370 27 A11 -0.04782 -0.06557 0.00145 0.20627 28 A12 -0.13362 -0.08432 -0.00706 0.21642 29 A13 0.02488 -0.01384 0.01103 0.34003 30 A14 0.02857 -0.03182 -0.00101 0.37186 31 A15 -0.07436 0.04794 -0.00075 0.37213 32 A16 0.02094 -0.01910 0.00114 0.37226 33 A17 -0.05227 0.04246 0.00017 0.37227 34 A18 0.02119 -0.02222 -0.00007 0.37230 35 A19 -0.02919 -0.04209 0.00020 0.37230 36 A20 -0.05439 -0.00680 -0.00028 0.37231 37 A21 -0.09549 -0.10169 0.00071 0.37240 38 A22 0.05865 0.01021 0.00016 0.37255 39 A23 0.02599 0.05498 -0.00505 0.37283 40 A24 0.00217 0.01212 0.00697 0.41666 41 A25 -0.03767 -0.05052 0.01363 0.43596 42 A26 -0.09826 -0.11335 0.01302 0.51320 43 A27 -0.05707 -0.00138 0.000001000.00000 44 A28 0.05151 0.03810 0.000001000.00000 45 A29 0.03798 0.03363 0.000001000.00000 46 A30 -0.00096 0.00606 0.000001000.00000 47 D1 0.09699 0.18080 0.000001000.00000 48 D2 -0.07120 0.01472 0.000001000.00000 49 D3 0.06088 0.10096 0.000001000.00000 50 D4 -0.08165 0.01179 0.000001000.00000 51 D5 -0.24984 -0.15429 0.000001000.00000 52 D6 -0.11776 -0.06806 0.000001000.00000 53 D7 0.00945 0.07758 0.000001000.00000 54 D8 -0.15875 -0.08849 0.000001000.00000 55 D9 -0.02667 -0.00226 0.000001000.00000 56 D10 0.13624 -0.01636 0.000001000.00000 57 D11 0.11427 -0.01875 0.000001000.00000 58 D12 0.13846 -0.00012 0.000001000.00000 59 D13 0.12746 -0.01691 0.000001000.00000 60 D14 0.10549 -0.01930 0.000001000.00000 61 D15 0.12968 -0.00067 0.000001000.00000 62 D16 0.13777 -0.01346 0.000001000.00000 63 D17 0.11580 -0.01585 0.000001000.00000 64 D18 0.13999 0.00278 0.000001000.00000 65 D19 -0.09986 -0.00204 0.000001000.00000 66 D20 -0.12994 0.00627 0.000001000.00000 67 D21 -0.10715 0.01709 0.000001000.00000 68 D22 -0.08323 -0.00836 0.000001000.00000 69 D23 -0.11330 -0.00005 0.000001000.00000 70 D24 -0.09051 0.01077 0.000001000.00000 71 D25 -0.10251 -0.01080 0.000001000.00000 72 D26 -0.13259 -0.00249 0.000001000.00000 73 D27 -0.10980 0.00833 0.000001000.00000 74 D28 -0.03159 0.00377 0.000001000.00000 75 D29 -0.07910 0.00581 0.000001000.00000 76 D30 0.03582 0.00272 0.000001000.00000 77 D31 -0.01169 0.00475 0.000001000.00000 78 D32 0.17376 0.02757 0.000001000.00000 79 D33 0.11970 0.00022 0.000001000.00000 80 D34 0.30782 0.16814 0.000001000.00000 81 D35 0.10509 0.03180 0.000001000.00000 82 D36 0.05103 0.00446 0.000001000.00000 83 D37 0.23915 0.17237 0.000001000.00000 84 D38 -0.09978 -0.03749 0.000001000.00000 85 D39 -0.23554 -0.20672 0.000001000.00000 86 D40 -0.02862 -0.02277 0.000001000.00000 87 D41 -0.14752 -0.03503 0.000001000.00000 88 D42 -0.28328 -0.20426 0.000001000.00000 89 D43 -0.07636 -0.02031 0.000001000.00000 RFO step: Lambda0=9.466837764D-03 Lambda=-1.64826099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.07502298 RMS(Int)= 0.00344122 Iteration 2 RMS(Cart)= 0.00387411 RMS(Int)= 0.00076450 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00076446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00019 0.00000 -0.00048 -0.00048 2.03014 R2 2.02187 0.00020 0.00000 0.00018 0.00018 2.02205 R3 2.62420 0.02151 0.00000 -0.01997 -0.01930 2.60490 R4 4.04588 -0.01461 0.00000 0.15524 0.15563 4.20151 R5 2.02320 0.00022 0.00000 -0.00006 -0.00006 2.02315 R6 2.03171 -0.00001 0.00000 -0.00126 -0.00126 2.03044 R7 3.95686 -0.01356 0.00000 0.17209 0.17220 4.12906 R8 2.03386 0.00004 0.00000 -0.00104 -0.00104 2.03283 R9 2.56659 0.00464 0.00000 0.04699 0.04630 2.61288 R10 2.63805 0.00480 0.00000 -0.04007 -0.04062 2.59743 R11 2.03521 -0.00067 0.00000 -0.00219 -0.00219 2.03302 R12 2.61518 0.01299 0.00000 -0.01999 -0.02023 2.59495 R13 2.03597 -0.00034 0.00000 -0.00317 -0.00317 2.03280 R14 2.02605 -0.00144 0.00000 -0.00285 -0.00285 2.02321 R15 2.02647 -0.00260 0.00000 -0.00472 -0.00472 2.02174 R16 2.03335 0.00052 0.00000 -0.00110 -0.00110 2.03225 A1 2.00423 -0.00055 0.00000 0.00095 0.00119 2.00542 A2 1.94693 0.00213 0.00000 0.06385 0.06423 2.01116 A3 1.53784 0.00366 0.00000 0.01954 0.01950 1.55734 A4 2.21715 -0.00430 0.00000 -0.04390 -0.04541 2.17174 A5 1.63443 0.00130 0.00000 -0.02896 -0.03167 1.60276 A6 1.95842 0.00120 0.00000 -0.01794 -0.01834 1.94008 A7 2.20277 -0.00401 0.00000 -0.04146 -0.04382 2.15896 A8 1.95031 0.00195 0.00000 0.06885 0.06924 2.01954 A9 1.93816 0.00103 0.00000 -0.01616 -0.01701 1.92115 A10 1.99927 -0.00077 0.00000 0.00401 0.00413 2.00339 A11 1.71344 0.00086 0.00000 -0.04118 -0.04398 1.66946 A12 1.49979 0.00453 0.00000 0.01958 0.01946 1.51926 A13 2.02026 0.00142 0.00000 0.01592 0.01674 2.03701 A14 2.03339 -0.00158 0.00000 0.00599 0.00682 2.04021 A15 2.18468 0.00036 0.00000 -0.00990 -0.01242 2.17227 A16 2.03185 -0.00050 0.00000 0.00351 0.00439 2.03623 A17 2.19016 0.00152 0.00000 -0.00945 -0.01137 2.17879 A18 2.03800 -0.00127 0.00000 0.00337 0.00426 2.04226 A19 1.83757 -0.00160 0.00000 -0.03221 -0.03360 1.80397 A20 1.78396 0.00144 0.00000 0.01182 0.01269 1.79665 A21 1.53827 0.00466 0.00000 -0.02646 -0.02709 1.51118 A22 1.98056 0.00196 0.00000 0.04690 0.04734 2.02790 A23 2.18132 -0.00292 0.00000 -0.02157 -0.02298 2.15834 A24 2.00983 -0.00142 0.00000 -0.00315 -0.00323 2.00660 A25 1.83527 -0.00288 0.00000 -0.02441 -0.02539 1.80988 A26 1.49870 0.00488 0.00000 -0.02177 -0.02246 1.47625 A27 1.79552 0.00184 0.00000 0.00866 0.00914 1.80466 A28 2.19118 -0.00298 0.00000 -0.02743 -0.02826 2.16292 A29 1.97351 0.00311 0.00000 0.05345 0.05371 2.02722 A30 2.02325 -0.00211 0.00000 -0.01121 -0.01118 2.01207 D1 2.68935 -0.00537 0.00000 0.04678 0.04611 2.73546 D2 0.10938 0.00014 0.00000 -0.02136 -0.02141 0.08797 D3 -1.53313 -0.00633 0.00000 -0.06557 -0.06504 -1.59817 D4 0.07612 0.00025 0.00000 -0.00314 -0.00312 0.07300 D5 -2.50385 0.00576 0.00000 -0.07128 -0.07064 -2.57449 D6 2.13683 -0.00071 0.00000 -0.11549 -0.11427 2.02256 D7 -1.89975 0.00043 0.00000 0.09097 0.09004 -1.80971 D8 1.80347 0.00595 0.00000 0.02284 0.02251 1.82598 D9 0.16096 -0.00053 0.00000 -0.02137 -0.02111 0.13984 D10 2.54795 0.00384 0.00000 0.14002 0.14011 2.68806 D11 0.35313 0.00587 0.00000 0.17731 0.17705 0.53019 D12 -1.66560 0.00692 0.00000 0.19332 0.19329 -1.47232 D13 -1.73213 0.00348 0.00000 0.14224 0.14223 -1.58990 D14 2.35624 0.00552 0.00000 0.17953 0.17917 2.53541 D15 0.33751 0.00657 0.00000 0.19554 0.19540 0.53291 D16 0.58355 -0.00021 0.00000 0.06455 0.06480 0.64835 D17 -1.61127 0.00183 0.00000 0.10184 0.10174 -1.50952 D18 2.65318 0.00287 0.00000 0.11785 0.11797 2.77116 D19 -0.83990 0.00002 0.00000 -0.04990 -0.05019 -0.89009 D20 -2.91331 -0.00214 0.00000 -0.09426 -0.09445 -3.00776 D21 1.35669 -0.00183 0.00000 -0.08589 -0.08573 1.27096 D22 1.49896 -0.00367 0.00000 -0.13722 -0.13698 1.36197 D23 -0.57445 -0.00584 0.00000 -0.18159 -0.18124 -0.75570 D24 -2.58764 -0.00552 0.00000 -0.17321 -0.17252 -2.76016 D25 -2.79033 -0.00390 0.00000 -0.13017 -0.13023 -2.92057 D26 1.41944 -0.00606 0.00000 -0.17453 -0.17449 1.24495 D27 -0.59374 -0.00575 0.00000 -0.16615 -0.16577 -0.75951 D28 -0.01478 0.00064 0.00000 0.01745 0.01749 0.00271 D29 2.88874 -0.00084 0.00000 0.00506 0.00491 2.89366 D30 -2.82660 0.00023 0.00000 -0.02696 -0.02686 -2.85347 D31 0.07693 -0.00125 0.00000 -0.03935 -0.03944 0.03748 D32 -1.98048 0.00018 0.00000 0.04693 0.04722 -1.93325 D33 -0.04376 0.00187 0.00000 0.06409 0.06388 0.02012 D34 2.58127 -0.00346 0.00000 0.11316 0.11317 2.69444 D35 0.82913 0.00111 0.00000 0.09329 0.09332 0.92245 D36 2.76584 0.00280 0.00000 0.11045 0.10998 2.87582 D37 -0.89231 -0.00254 0.00000 0.15951 0.15926 -0.73305 D38 -0.84639 0.00093 0.00000 -0.05368 -0.05375 -0.90014 D39 0.82636 0.00398 0.00000 -0.10915 -0.10884 0.71752 D40 -2.79222 -0.00104 0.00000 -0.07464 -0.07436 -2.86658 D41 2.05638 -0.00046 0.00000 -0.06610 -0.06636 1.99002 D42 -2.55405 0.00259 0.00000 -0.12157 -0.12145 -2.67550 D43 0.11056 -0.00243 0.00000 -0.08706 -0.08697 0.02358 Item Value Threshold Converged? Maximum Force 0.021510 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.242803 0.001800 NO RMS Displacement 0.075416 0.001200 NO Predicted change in Energy=-7.239649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241808 0.840734 1.923270 2 1 0 2.914865 0.008358 1.832307 3 1 0 2.714074 1.800241 1.958719 4 6 0 1.022507 0.550488 2.497032 5 1 0 0.403829 1.279754 2.978280 6 1 0 0.908108 -0.451845 2.866779 7 6 0 -0.326416 1.061684 0.053570 8 1 0 -1.165679 1.731280 -0.013259 9 6 0 0.858853 1.492199 -0.513523 10 1 0 0.848488 2.464172 -0.974571 11 6 0 -0.428178 0.024711 0.949996 12 1 0 -1.351644 -0.040379 1.497841 13 1 0 0.105809 -0.898173 0.853013 14 6 0 2.087300 0.919425 -0.293302 15 1 0 2.253204 -0.136200 -0.241031 16 1 0 2.941894 1.504933 -0.582062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074305 0.000000 3 H 1.070021 1.807524 0.000000 4 C 1.378456 2.077687 2.170959 0.000000 5 H 2.164243 3.038915 2.578302 1.070603 0.000000 6 H 2.083200 2.304125 3.026214 1.074463 1.806976 7 C 3.184395 3.844386 3.663282 2.837503 3.022374 8 H 4.019227 4.798480 4.352693 3.533269 3.408304 9 C 2.876618 3.454256 3.106238 3.158646 3.527729 10 H 3.601995 4.263743 3.539125 3.967934 4.150373 11 C 2.956684 3.457554 3.747503 2.185006 2.526125 12 H 3.724278 4.279876 4.486686 2.642744 2.648799 13 H 2.954952 3.109922 3.912425 2.375237 3.057604 14 C 2.223343 2.456241 2.498055 3.009296 3.696912 15 H 2.374601 2.181152 2.966666 3.079472 3.973547 16 H 2.684766 2.840712 2.568011 3.751777 4.378186 6 7 8 9 10 6 H 0.000000 7 C 3.424758 0.000000 8 H 4.166683 1.075726 0.000000 9 C 3.899766 1.382679 2.099084 0.000000 10 H 4.823140 2.098677 2.349068 1.075828 0.000000 11 C 2.384706 1.374500 2.093835 2.439643 3.359287 12 H 2.673906 2.086038 2.335976 3.358672 4.150443 13 H 2.213176 2.160316 3.046494 2.854535 3.898333 14 C 3.641014 2.442658 3.364432 1.373189 2.094046 15 H 3.401088 2.859398 3.902323 2.161053 3.045201 16 H 4.456430 3.358920 4.152942 2.084207 2.335926 11 12 13 14 15 11 C 0.000000 12 H 1.075714 0.000000 13 H 1.070636 1.809912 0.000000 14 C 2.945154 3.994465 2.923013 0.000000 15 H 2.938409 4.003472 2.527616 1.069860 0.000000 16 H 3.986934 5.014823 3.984688 1.075423 1.812157 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 1.520982 -0.747689 -0.173442 2 1 0 1.913986 -1.147306 0.743065 3 1 0 1.554793 -1.416759 -1.007797 4 6 0 1.548926 0.626743 -0.274906 5 1 0 1.542482 1.153826 -1.206749 6 1 0 2.034971 1.143920 0.531790 7 6 0 -1.284933 0.757460 -0.215102 8 1 0 -1.853948 1.289500 -0.956954 9 6 0 -1.351845 -0.623088 -0.252642 10 1 0 -1.965863 -1.055979 -1.022701 11 6 0 -0.326129 1.471515 0.463183 12 1 0 -0.238993 2.512457 0.206264 13 1 0 0.019890 1.217577 1.444022 14 6 0 -0.498817 -1.468153 0.413584 15 1 0 -0.155669 -1.303750 1.413495 16 1 0 -0.500754 -2.494215 0.091518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3532955 3.6207870 2.2722961 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 226.2017155957 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= 6.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.000309 0.005790 -0.017895 Ang= -2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724026. 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) = -231.595803790 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002113147 -0.005409799 -0.005550685 2 1 0.004702986 0.003465723 0.001905140 3 1 -0.005165403 0.002717709 0.000093087 4 6 -0.002542939 -0.007304745 -0.001900535 5 1 0.002068453 0.003617094 -0.002423990 6 1 -0.002770449 0.001804362 0.003573822 7 6 -0.002575549 0.002001439 0.002039171 8 1 0.000532095 0.000677588 0.000333517 9 6 0.001738258 0.001255932 -0.003174232 10 1 -0.000174484 0.000557597 0.001256548 11 6 0.000135782 0.002534183 0.002456695 12 1 0.000482966 -0.005540829 0.000387856 13 1 0.002631295 0.001993274 -0.002773478 14 6 0.000080194 0.003345305 0.004864675 15 1 -0.004368959 -0.000676314 0.000256397 16 1 0.003112607 -0.005038520 -0.001343987 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304745 RMS 0.003001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763659 RMS 0.001444668 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07504 -0.00150 0.00922 0.01874 0.02467 Eigenvalues --- 0.02593 0.03034 0.03505 0.03884 0.04530 Eigenvalues --- 0.04678 0.05277 0.05886 0.06606 0.07410 Eigenvalues --- 0.08123 0.08332 0.08801 0.09193 0.09301 Eigenvalues --- 0.10286 0.11209 0.12446 0.15503 0.16227 Eigenvalues --- 0.20217 0.20449 0.21439 0.34013 0.37186 Eigenvalues --- 0.37213 0.37226 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37256 0.37295 0.41688 Eigenvalues --- 0.43769 0.513071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D39 D37 1 0.57262 0.55449 -0.20097 -0.19854 0.18007 D34 D1 D5 R3 R10 1 0.17384 0.17353 -0.17158 -0.14811 -0.11542 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.7724 Tangent TS vect // Eig F Eigenval 1 R1 0.00182 -0.00022 -0.01216 0.00922 2 R2 0.00001 -0.00070 -0.00243 -0.00150 3 R3 -0.06762 0.00120 -0.00415 -0.07504 4 R4 -0.23749 0.06897 0.00098 0.01874 5 R5 0.00025 -0.00085 0.00042 0.02467 6 R6 0.00188 0.00042 0.00029 0.02593 7 R7 -0.22681 0.05951 0.00030 0.03034 8 R8 0.00241 0.00359 0.00115 0.03505 9 R9 -0.02027 -0.00530 0.00056 0.03884 10 R10 0.02931 0.00368 0.00133 0.04530 11 R11 0.00246 0.00298 -0.00058 0.04678 12 R12 0.04915 0.01198 0.00082 0.05277 13 R13 0.00241 0.00204 -0.00073 0.05886 14 R14 0.00027 -0.00319 0.00009 0.06606 15 R15 -0.00006 -0.00329 -0.00089 0.07410 16 R16 0.00229 0.00198 -0.00038 0.08123 17 A1 -0.00373 -0.00864 0.00028 0.08332 18 A2 0.04060 -0.04939 -0.00010 0.08801 19 A3 -0.04600 -0.05847 -0.00016 0.09193 20 A4 0.01982 0.04783 0.00110 0.09301 21 A5 -0.07986 0.03615 -0.00010 0.10286 22 A6 -0.00077 0.03115 -0.00007 0.11209 23 A7 0.00041 0.04783 0.00004 0.12446 24 A8 0.06099 -0.05436 0.00010 0.15503 25 A9 -0.00062 0.03129 -0.00036 0.16227 26 A10 -0.00380 -0.01017 -0.00004 0.20217 27 A11 -0.03630 0.00543 0.00046 0.20449 28 A12 -0.09006 -0.01360 -0.00106 0.21439 29 A13 0.03524 -0.02784 -0.00003 0.34013 30 A14 0.03556 -0.04906 -0.00024 0.37186 31 A15 -0.07926 0.06722 0.00001 0.37213 32 A16 0.02327 -0.03013 0.00009 0.37226 33 A17 -0.05429 0.06188 -0.00003 0.37227 34 A18 0.02364 -0.03888 0.00006 0.37230 35 A19 -0.03003 0.02900 -0.00011 0.37230 36 A20 -0.03550 -0.00573 -0.00026 0.37232 37 A21 -0.06915 0.00304 0.00017 0.37238 38 A22 0.06266 -0.06679 -0.00014 0.37256 39 A23 -0.00420 0.05724 -0.00023 0.37295 40 A24 -0.00114 0.00159 0.00150 0.41688 41 A25 -0.04045 0.00539 0.00012 0.43769 42 A26 -0.06568 -0.01880 0.00148 0.51307 43 A27 -0.03709 0.01250 0.000001000.00000 44 A28 0.02510 0.04308 0.000001000.00000 45 A29 0.04115 -0.03842 0.000001000.00000 46 A30 -0.00654 -0.00113 0.000001000.00000 47 D1 0.02511 -0.01232 0.000001000.00000 48 D2 -0.10640 0.03093 0.000001000.00000 49 D3 -0.02491 0.05363 0.000001000.00000 50 D4 -0.10868 0.01670 0.000001000.00000 51 D5 -0.24019 0.05995 0.000001000.00000 52 D6 -0.15870 0.08265 0.000001000.00000 53 D7 -0.01144 -0.08900 0.000001000.00000 54 D8 -0.14295 -0.04575 0.000001000.00000 55 D9 -0.06146 -0.02305 0.000001000.00000 56 D10 0.18821 -0.16627 0.000001000.00000 57 D11 0.17938 -0.20660 0.000001000.00000 58 D12 0.20066 -0.20139 0.000001000.00000 59 D13 0.18314 -0.17660 0.000001000.00000 60 D14 0.17431 -0.21694 0.000001000.00000 61 D15 0.19559 -0.21173 0.000001000.00000 62 D16 0.16384 -0.09322 0.000001000.00000 63 D17 0.15501 -0.13355 0.000001000.00000 64 D18 0.17629 -0.12835 0.000001000.00000 65 D19 -0.07504 0.14525 0.000001000.00000 66 D20 -0.11721 0.20966 0.000001000.00000 67 D21 -0.09899 0.20757 0.000001000.00000 68 D22 -0.09482 0.21630 0.000001000.00000 69 D23 -0.13699 0.28071 0.000001000.00000 70 D24 -0.11877 0.27862 0.000001000.00000 71 D25 -0.10590 0.20486 0.000001000.00000 72 D26 -0.14807 0.26927 0.000001000.00000 73 D27 -0.12986 0.26718 0.000001000.00000 74 D28 -0.03054 0.01463 0.000001000.00000 75 D29 -0.06136 -0.02593 0.000001000.00000 76 D30 -0.00277 0.06389 0.000001000.00000 77 D31 -0.03358 0.02333 0.000001000.00000 78 D32 0.13989 -0.08710 0.000001000.00000 79 D33 0.10682 -0.10617 0.000001000.00000 80 D34 0.24735 -0.12770 0.000001000.00000 81 D35 0.11197 -0.13326 0.000001000.00000 82 D36 0.07891 -0.15233 0.000001000.00000 83 D37 0.21944 -0.17386 0.000001000.00000 84 D38 -0.09101 0.09807 0.000001000.00000 85 D39 -0.19299 0.09039 0.000001000.00000 86 D40 -0.03984 0.09757 0.000001000.00000 87 D41 -0.12202 0.05858 0.000001000.00000 88 D42 -0.22400 0.05090 0.000001000.00000 89 D43 -0.07085 0.05808 0.000001000.00000 RFO step: Lambda0=1.761746989D-02 Lambda=-3.28227736D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.09255702 RMS(Int)= 0.03186455 Iteration 2 RMS(Cart)= 0.02870933 RMS(Int)= 0.00235265 Iteration 3 RMS(Cart)= 0.00078355 RMS(Int)= 0.00221368 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00221368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00010 0.00000 -0.00028 -0.00028 2.02987 R2 2.02205 0.00016 0.00000 0.00134 0.00134 2.02339 R3 2.60490 0.00111 0.00000 0.03912 0.03995 2.64485 R4 4.20151 -0.00319 0.00000 -0.14546 -0.14391 4.05760 R5 2.02315 0.00018 0.00000 0.00018 0.00018 2.02333 R6 2.03044 -0.00016 0.00000 -0.00006 -0.00006 2.03038 R7 4.12906 -0.00258 0.00000 -0.10798 -0.10893 4.02014 R8 2.03283 -0.00001 0.00000 0.00299 0.00299 2.03582 R9 2.61288 0.00137 0.00000 -0.03864 -0.03941 2.57348 R10 2.59743 0.00103 0.00000 0.04305 0.04365 2.64108 R11 2.03302 -0.00003 0.00000 0.00360 0.00360 2.03662 R12 2.59495 0.00055 0.00000 0.03586 0.03422 2.62917 R13 2.03280 0.00012 0.00000 0.00319 0.00319 2.03600 R14 2.02321 -0.00015 0.00000 -0.00185 -0.00185 2.02136 R15 2.02174 0.00000 0.00000 0.00132 0.00132 2.02306 R16 2.03225 0.00009 0.00000 0.00099 0.00099 2.03325 A1 2.00542 0.00010 0.00000 -0.00937 -0.00933 1.99610 A2 2.01116 0.00085 0.00000 -0.04728 -0.04592 1.96525 A3 1.55734 0.00112 0.00000 -0.04063 -0.04120 1.51614 A4 2.17174 -0.00131 0.00000 0.01904 0.01390 2.18565 A5 1.60276 -0.00024 0.00000 0.07395 0.07503 1.67779 A6 1.94008 0.00015 0.00000 0.03716 0.03305 1.97313 A7 2.15896 -0.00123 0.00000 0.03172 0.03296 2.19191 A8 2.01954 0.00082 0.00000 -0.06386 -0.06688 1.95267 A9 1.92115 0.00008 0.00000 0.04177 0.03623 1.95739 A10 2.00339 0.00008 0.00000 -0.00982 -0.01110 1.99229 A11 1.66946 -0.00014 0.00000 -0.00537 -0.00629 1.66317 A12 1.51926 0.00103 0.00000 0.04706 0.05303 1.57229 A13 2.03701 0.00002 0.00000 -0.03003 -0.02936 2.00764 A14 2.04021 0.00072 0.00000 -0.03376 -0.03217 2.00803 A15 2.17227 -0.00063 0.00000 0.05296 0.04958 2.22185 A16 2.03623 -0.00001 0.00000 -0.02368 -0.02139 2.01484 A17 2.17879 -0.00048 0.00000 0.03974 0.03416 2.21295 A18 2.04226 0.00043 0.00000 -0.02575 -0.02357 2.01869 A19 1.80397 -0.00065 0.00000 0.04644 0.03811 1.84208 A20 1.79665 -0.00004 0.00000 -0.01217 -0.00688 1.78977 A21 1.51118 0.00072 0.00000 0.03005 0.02921 1.54039 A22 2.02790 0.00128 0.00000 -0.06253 -0.06291 1.96500 A23 2.15834 -0.00095 0.00000 0.04070 0.04103 2.19937 A24 2.00660 -0.00042 0.00000 -0.00443 -0.00483 2.00177 A25 1.80988 -0.00029 0.00000 0.01485 0.01265 1.82254 A26 1.47625 0.00061 0.00000 0.02339 0.02329 1.49954 A27 1.80466 0.00009 0.00000 0.01555 0.01684 1.82150 A28 2.16292 -0.00072 0.00000 0.02435 0.02253 2.18545 A29 2.02722 0.00096 0.00000 -0.03721 -0.03582 1.99140 A30 2.01207 -0.00049 0.00000 -0.00777 -0.00832 2.00375 D1 2.73546 -0.00106 0.00000 -0.12699 -0.12611 2.60935 D2 0.08797 -0.00038 0.00000 -0.02652 -0.02764 0.06033 D3 -1.59817 -0.00199 0.00000 -0.07739 -0.07828 -1.67644 D4 0.07300 -0.00026 0.00000 -0.03365 -0.03369 0.03931 D5 -2.57449 0.00042 0.00000 0.06682 0.06478 -2.50971 D6 2.02256 -0.00119 0.00000 0.01595 0.01415 2.03671 D7 -1.80971 0.00076 0.00000 -0.17796 -0.18025 -1.98996 D8 1.82598 0.00145 0.00000 -0.07749 -0.08178 1.74420 D9 0.13984 -0.00017 0.00000 -0.12836 -0.13241 0.00743 D10 2.68806 0.00265 0.00000 -0.04461 -0.04599 2.64207 D11 0.53019 0.00327 0.00000 -0.07579 -0.07593 0.45426 D12 -1.47232 0.00363 0.00000 -0.07300 -0.07317 -1.54549 D13 -1.58990 0.00277 0.00000 -0.05516 -0.05828 -1.64819 D14 2.53541 0.00339 0.00000 -0.08634 -0.08822 2.44719 D15 0.53291 0.00376 0.00000 -0.08355 -0.08547 0.44745 D16 0.64835 0.00122 0.00000 0.01744 0.01686 0.66521 D17 -1.50952 0.00184 0.00000 -0.01374 -0.01307 -1.52260 D18 2.77116 0.00221 0.00000 -0.01095 -0.01032 2.76084 D19 -0.89009 -0.00083 0.00000 0.22901 0.22628 -0.66381 D20 -3.00776 -0.00195 0.00000 0.28417 0.28352 -2.72424 D21 1.27096 -0.00168 0.00000 0.28243 0.28219 1.55315 D22 1.36197 -0.00228 0.00000 0.28011 0.27749 1.63947 D23 -0.75570 -0.00340 0.00000 0.33527 0.33474 -0.42096 D24 -2.76016 -0.00313 0.00000 0.33353 0.33340 -2.42675 D25 -2.92057 -0.00211 0.00000 0.27432 0.27121 -2.64936 D26 1.24495 -0.00324 0.00000 0.32947 0.32845 1.57340 D27 -0.75951 -0.00297 0.00000 0.32774 0.32712 -0.43239 D28 0.00271 0.00024 0.00000 0.00677 0.00585 0.00856 D29 2.89366 0.00000 0.00000 -0.04374 -0.04577 2.84789 D30 -2.85347 -0.00035 0.00000 0.05813 0.05895 -2.79451 D31 0.03748 -0.00059 0.00000 0.00762 0.00733 0.04482 D32 -1.93325 0.00060 0.00000 -0.09546 -0.09684 -2.03009 D33 0.02012 0.00072 0.00000 -0.10943 -0.11125 -0.09114 D34 2.69444 0.00044 0.00000 -0.17661 -0.17605 2.51839 D35 0.92245 0.00109 0.00000 -0.14632 -0.14953 0.77291 D36 2.87582 0.00121 0.00000 -0.16029 -0.16395 2.71187 D37 -0.73305 0.00093 0.00000 -0.22747 -0.22875 -0.96179 D38 -0.90014 -0.00055 0.00000 0.08326 0.08454 -0.81560 D39 0.71752 -0.00020 0.00000 0.12906 0.12937 0.84689 D40 -2.86658 -0.00093 0.00000 0.07250 0.07340 -2.79318 D41 1.99002 -0.00085 0.00000 0.03289 0.03313 2.02316 D42 -2.67550 -0.00050 0.00000 0.07869 0.07796 -2.59754 D43 0.02358 -0.00123 0.00000 0.02214 0.02199 0.04557 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.473269 0.001800 NO RMS Displacement 0.114835 0.001200 NO Predicted change in Energy= 8.667013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225892 0.881801 1.880463 2 1 0 2.918418 0.068004 1.771102 3 1 0 2.686634 1.840549 2.002874 4 6 0 1.018540 0.485484 2.467064 5 1 0 0.392279 1.100477 3.080233 6 1 0 1.033328 -0.550040 2.753197 7 6 0 -0.305771 1.023163 0.011558 8 1 0 -1.133034 1.700476 -0.120649 9 6 0 0.867745 1.431208 -0.546053 10 1 0 0.835562 2.385210 -1.046401 11 6 0 -0.478967 0.066268 1.015371 12 1 0 -1.390603 0.210064 1.571284 13 1 0 -0.125567 -0.943001 0.989928 14 6 0 2.139046 0.941278 -0.264146 15 1 0 2.407392 -0.094452 -0.227426 16 1 0 2.937929 1.604890 -0.545340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074159 0.000000 3 H 1.070731 1.802598 0.000000 4 C 1.399595 2.065959 2.198684 0.000000 5 H 2.202137 3.026748 2.640544 1.070699 0.000000 6 H 2.057679 2.213606 3.001886 1.074430 1.800584 7 C 3.149938 3.795223 3.686184 2.841199 3.148019 8 H 3.994629 4.760037 4.372509 3.577952 3.596141 9 C 2.834500 3.381240 3.157997 3.161646 3.672247 10 H 3.572084 4.200720 3.608490 3.998359 4.344669 11 C 2.954613 3.480424 3.760886 2.127365 2.468261 12 H 3.691322 4.315990 4.412325 2.585005 2.499686 13 H 3.106818 3.301243 4.084444 2.351910 2.968727 14 C 2.147190 2.347820 2.499584 2.987103 3.776428 15 H 2.330066 2.069215 2.965880 3.086342 4.053288 16 H 2.629520 2.779982 2.571397 3.743220 4.458649 6 7 8 9 10 6 H 0.000000 7 C 3.432891 0.000000 8 H 4.244637 1.077309 0.000000 9 C 3.851987 1.361826 2.063151 0.000000 10 H 4.805387 2.068112 2.280624 1.077731 0.000000 11 C 2.384724 1.397600 2.094990 2.472799 3.369923 12 H 2.801807 2.066576 2.269429 3.327829 4.066859 13 H 2.146293 2.203517 3.039136 2.997128 4.018382 14 C 3.542739 2.461676 3.362066 1.391298 2.096649 15 H 3.313567 2.944050 3.970867 2.190816 3.047966 16 H 4.376251 3.342175 4.094171 2.077457 2.297805 11 12 13 14 15 11 C 0.000000 12 H 1.077403 0.000000 13 H 1.069656 1.807720 0.000000 14 C 3.042498 4.044985 3.201825 0.000000 15 H 3.146656 4.213414 2.935621 1.070557 0.000000 16 H 4.059353 5.016157 4.270106 1.075948 1.808397 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 1.443920 -0.809394 -0.211610 2 1 0 1.812207 -1.250762 0.695792 3 1 0 1.525898 -1.438746 -1.073967 4 6 0 1.558435 0.585500 -0.216309 5 1 0 1.707521 1.195527 -1.083510 6 1 0 2.049424 0.949911 0.667169 7 6 0 -1.275755 0.779203 -0.168763 8 1 0 -1.882299 1.294554 -0.894789 9 6 0 -1.381064 -0.578387 -0.189489 10 1 0 -2.050469 -0.979544 -0.932775 11 6 0 -0.244103 1.540305 0.387749 12 1 0 -0.156813 2.513603 -0.065980 13 1 0 0.103641 1.485329 1.397806 14 6 0 -0.502583 -1.491193 0.385634 15 1 0 -0.128658 -1.441069 1.387512 16 1 0 -0.573549 -2.485006 -0.020524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2732728 3.7261422 2.2426061 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 225.9312216467 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= 6.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000823 -0.004184 0.016391 Ang= 1.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724039. 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) = -231.586886640 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.009596587 -0.003904285 -0.028552204 2 1 0.007614495 0.005359334 0.007435659 3 1 -0.006262398 0.003019364 0.002030200 4 6 -0.021784601 -0.015304285 -0.016145861 5 1 0.005286807 0.006944011 -0.001096789 6 1 -0.004948915 0.001345955 0.007809031 7 6 -0.003191946 0.006698704 -0.000173167 8 1 0.000024620 -0.000313116 -0.000183985 9 6 -0.003365480 0.003421923 -0.003218280 10 1 -0.000248924 -0.001536275 -0.001189952 11 6 0.015483193 0.009167530 0.019920850 12 1 -0.001045184 -0.010068513 0.000496857 13 1 0.002067158 0.000470938 -0.007968802 14 6 0.002711723 0.001732642 0.028011857 15 1 -0.006904451 -0.001213436 -0.006329756 16 1 0.004967315 -0.005820490 -0.000845660 ------------------------------------------------------------------- Cartesian Forces: Max 0.028552204 RMS 0.009330088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017660285 RMS 0.003796241 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06883 0.00050 0.00808 0.01795 0.02450 Eigenvalues --- 0.02515 0.03044 0.03444 0.03924 0.04615 Eigenvalues --- 0.04762 0.05298 0.05731 0.06728 0.07046 Eigenvalues --- 0.08263 0.08384 0.08962 0.09148 0.09501 Eigenvalues --- 0.10625 0.11556 0.12569 0.15365 0.16150 Eigenvalues --- 0.20615 0.20900 0.21472 0.34174 0.37187 Eigenvalues --- 0.37215 0.37227 0.37227 0.37230 0.37231 Eigenvalues --- 0.37232 0.37240 0.37256 0.37305 0.41725 Eigenvalues --- 0.43805 0.512351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D39 D1 1 0.55971 0.54506 -0.20271 -0.19885 0.18740 D34 D37 D5 R3 A26 1 0.18639 0.18373 -0.16955 -0.15955 -0.11638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00264 -0.00237 -0.02810 -0.06883 2 R2 0.00046 -0.00422 0.00380 0.00050 3 R3 -0.09095 -0.15955 -0.01965 0.00808 4 R4 -0.24181 0.55971 0.00022 0.01795 5 R5 0.00044 -0.00432 0.00126 0.02450 6 R6 0.00281 -0.00101 0.00089 0.02515 7 R7 -0.22477 0.54506 0.00184 0.03044 8 R8 0.00463 0.00126 0.00166 0.03444 9 R9 -0.03264 0.09236 -0.00182 0.03924 10 R10 0.03454 -0.11423 -0.00028 0.04615 11 R11 0.00490 0.00054 0.00099 0.04762 12 R12 0.04497 -0.10140 0.00031 0.05298 13 R13 0.00469 -0.00157 0.00003 0.05731 14 R14 -0.00022 -0.00819 0.00018 0.06728 15 R15 0.00035 -0.00860 -0.00209 0.07046 16 R16 0.00377 0.00041 -0.00100 0.08263 17 A1 -0.00426 0.00361 0.00042 0.08384 18 A2 0.04276 0.04327 -0.00012 0.08962 19 A3 -0.10062 -0.09118 -0.00210 0.09148 20 A4 0.05066 0.04568 -0.00065 0.09501 21 A5 -0.08272 -0.07031 0.00264 0.10625 22 A6 0.00712 -0.01670 -0.00129 0.11556 23 A7 0.03784 0.04302 0.00028 0.12569 24 A8 0.05524 0.04796 -0.00125 0.15365 25 A9 0.01021 -0.01584 0.00000 0.16150 26 A10 -0.00429 0.00572 -0.00185 0.20615 27 A11 -0.06786 -0.07198 -0.00329 0.20900 28 A12 -0.11345 -0.09147 -0.00239 0.21472 29 A13 0.01941 -0.02166 0.00288 0.34174 30 A14 0.01857 -0.02058 -0.00034 0.37187 31 A15 -0.05979 0.04309 -0.00015 0.37215 32 A16 0.01392 -0.02596 -0.00053 0.37227 33 A17 -0.04568 0.04316 0.00005 0.37227 34 A18 0.01343 -0.01676 -0.00004 0.37230 35 A19 -0.02610 -0.03817 0.00023 0.37231 36 A20 -0.05576 -0.01024 0.00027 0.37232 37 A21 -0.09698 -0.11140 0.00056 0.37240 38 A22 0.05425 0.01785 0.00075 0.37256 39 A23 0.03455 0.05739 -0.00129 0.37305 40 A24 0.00029 0.00853 0.00144 0.41725 41 A25 -0.04288 -0.04470 0.00354 0.43805 42 A26 -0.10116 -0.11638 0.00353 0.51235 43 A27 -0.04934 -0.00524 0.000001000.00000 44 A28 0.05008 0.05141 0.000001000.00000 45 A29 0.04665 0.02512 0.000001000.00000 46 A30 -0.00521 0.00475 0.000001000.00000 47 D1 0.07762 0.18740 0.000001000.00000 48 D2 -0.08424 0.00831 0.000001000.00000 49 D3 0.01823 0.10072 0.000001000.00000 50 D4 -0.09097 0.00954 0.000001000.00000 51 D5 -0.25283 -0.16955 0.000001000.00000 52 D6 -0.15036 -0.07714 0.000001000.00000 53 D7 -0.01774 0.09232 0.000001000.00000 54 D8 -0.17960 -0.08678 0.000001000.00000 55 D9 -0.07713 0.00564 0.000001000.00000 56 D10 0.16653 -0.00545 0.000001000.00000 57 D11 0.14545 -0.02371 0.000001000.00000 58 D12 0.17792 0.00056 0.000001000.00000 59 D13 0.15384 -0.00949 0.000001000.00000 60 D14 0.13276 -0.02775 0.000001000.00000 61 D15 0.16523 -0.00347 0.000001000.00000 62 D16 0.16312 -0.01063 0.000001000.00000 63 D17 0.14204 -0.02889 0.000001000.00000 64 D18 0.17451 -0.00461 0.000001000.00000 65 D19 -0.04467 -0.00092 0.000001000.00000 66 D20 -0.07039 -0.00106 0.000001000.00000 67 D21 -0.04436 0.01665 0.000001000.00000 68 D22 -0.03758 -0.00308 0.000001000.00000 69 D23 -0.06330 -0.00322 0.000001000.00000 70 D24 -0.03728 0.01449 0.000001000.00000 71 D25 -0.05645 -0.00982 0.000001000.00000 72 D26 -0.08217 -0.00996 0.000001000.00000 73 D27 -0.05614 0.00776 0.000001000.00000 74 D28 -0.02328 0.00837 0.000001000.00000 75 D29 -0.09343 0.00587 0.000001000.00000 76 D30 0.04958 0.01086 0.000001000.00000 77 D31 -0.02057 0.00835 0.000001000.00000 78 D32 0.16191 0.03477 0.000001000.00000 79 D33 0.10678 0.00980 0.000001000.00000 80 D34 0.29453 0.18639 0.000001000.00000 81 D35 0.08917 0.03211 0.000001000.00000 82 D36 0.03404 0.00714 0.000001000.00000 83 D37 0.22179 0.18373 0.000001000.00000 84 D38 -0.09223 -0.03539 0.000001000.00000 85 D39 -0.23552 -0.19885 0.000001000.00000 86 D40 -0.02977 -0.01428 0.000001000.00000 87 D41 -0.16246 -0.03924 0.000001000.00000 88 D42 -0.30575 -0.20271 0.000001000.00000 89 D43 -0.10000 -0.01814 0.000001000.00000 RFO step: Lambda0=1.001569866D-02 Lambda=-1.69080588D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08857073 RMS(Int)= 0.00508290 Iteration 2 RMS(Cart)= 0.00573302 RMS(Int)= 0.00107771 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00107752 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00009 0.00000 -0.00067 -0.00067 2.02920 R2 2.02339 0.00024 0.00000 -0.00037 -0.00037 2.02302 R3 2.64485 0.00918 0.00000 -0.05541 -0.05438 2.59047 R4 4.05760 -0.01693 0.00000 0.13216 0.13270 4.19030 R5 2.02333 0.00027 0.00000 -0.00037 -0.00037 2.02296 R6 2.03038 0.00071 0.00000 -0.00046 -0.00046 2.02992 R7 4.02014 -0.01766 0.00000 0.14331 0.14351 4.16365 R8 2.03582 -0.00019 0.00000 -0.00233 -0.00233 2.03348 R9 2.57348 -0.00081 0.00000 0.03914 0.03812 2.61160 R10 2.64108 0.00329 0.00000 -0.04192 -0.04249 2.59859 R11 2.03662 -0.00080 0.00000 -0.00259 -0.00259 2.03402 R12 2.62917 0.00490 0.00000 -0.04441 -0.04502 2.58415 R13 2.03600 -0.00020 0.00000 -0.00228 -0.00228 2.03372 R14 2.02136 0.00043 0.00000 0.00020 0.00020 2.02156 R15 2.02306 -0.00077 0.00000 -0.00046 -0.00046 2.02260 R16 2.03325 0.00032 0.00000 -0.00143 -0.00143 2.03181 A1 1.99610 -0.00036 0.00000 0.00776 0.00738 2.00348 A2 1.96525 0.00010 0.00000 0.05711 0.05722 2.02247 A3 1.51614 0.00453 0.00000 0.01701 0.01794 1.53409 A4 2.18565 -0.00175 0.00000 -0.02221 -0.02539 2.16026 A5 1.67779 0.00177 0.00000 -0.04886 -0.05103 1.62676 A6 1.97313 -0.00184 0.00000 -0.03023 -0.03146 1.94167 A7 2.19191 -0.00333 0.00000 -0.02880 -0.03102 2.16090 A8 1.95267 0.00124 0.00000 0.06671 0.06615 2.01882 A9 1.95739 0.00224 0.00000 -0.02082 -0.02195 1.93544 A10 1.99229 0.00012 0.00000 0.01276 0.01139 2.00368 A11 1.66317 0.00051 0.00000 -0.03842 -0.03994 1.62323 A12 1.57229 0.00112 0.00000 -0.02160 -0.02049 1.55180 A13 2.00764 0.00107 0.00000 0.01129 0.01256 2.02021 A14 2.00803 0.00104 0.00000 0.02945 0.03106 2.03910 A15 2.22185 -0.00200 0.00000 -0.03183 -0.03528 2.18657 A16 2.01484 0.00047 0.00000 0.01093 0.01241 2.02724 A17 2.21295 -0.00119 0.00000 -0.02841 -0.03177 2.18118 A18 2.01869 0.00077 0.00000 0.02297 0.02448 2.04317 A19 1.84208 0.00000 0.00000 -0.02609 -0.02880 1.81328 A20 1.78977 0.00105 0.00000 -0.00373 -0.00179 1.78798 A21 1.54039 0.00249 0.00000 -0.04325 -0.04426 1.49613 A22 1.96500 0.00116 0.00000 0.06070 0.06080 2.02580 A23 2.19937 -0.00216 0.00000 -0.02414 -0.02594 2.17343 A24 2.00177 -0.00090 0.00000 -0.00122 -0.00196 1.99981 A25 1.82254 0.00083 0.00000 -0.01833 -0.02077 1.80177 A26 1.49954 0.00381 0.00000 -0.02325 -0.02323 1.47631 A27 1.82150 -0.00079 0.00000 -0.01530 -0.01375 1.80775 A28 2.18545 -0.00280 0.00000 -0.01831 -0.01910 2.16634 A29 1.99140 0.00127 0.00000 0.04269 0.04292 2.03432 A30 2.00375 -0.00052 0.00000 0.00023 -0.00038 2.00337 D1 2.60935 -0.00489 0.00000 0.06360 0.06376 2.67311 D2 0.06033 -0.00156 0.00000 -0.03800 -0.03814 0.02218 D3 -1.67644 -0.00455 0.00000 -0.03465 -0.03378 -1.71022 D4 0.03931 -0.00101 0.00000 -0.02377 -0.02369 0.01562 D5 -2.50971 0.00232 0.00000 -0.12536 -0.12559 -2.63530 D6 2.03671 -0.00067 0.00000 -0.12201 -0.12123 1.91548 D7 -1.98996 -0.00034 0.00000 0.09676 0.09607 -1.89389 D8 1.74420 0.00298 0.00000 -0.00484 -0.00583 1.73837 D9 0.00743 0.00000 0.00000 -0.00149 -0.00146 0.00597 D10 2.64207 0.00337 0.00000 0.15684 0.15688 2.79894 D11 0.45426 0.00519 0.00000 0.18372 0.18365 0.63791 D12 -1.54549 0.00481 0.00000 0.18987 0.18980 -1.35568 D13 -1.64819 0.00341 0.00000 0.16680 0.16619 -1.48200 D14 2.44719 0.00523 0.00000 0.19369 0.19296 2.64015 D15 0.44745 0.00486 0.00000 0.19983 0.19912 0.64656 D16 0.66521 0.00150 0.00000 0.09063 0.09130 0.75651 D17 -1.52260 0.00332 0.00000 0.11751 0.11807 -1.40452 D18 2.76084 0.00294 0.00000 0.12365 0.12423 2.88507 D19 -0.66381 -0.00192 0.00000 -0.09171 -0.09230 -0.75612 D20 -2.72424 -0.00367 0.00000 -0.14717 -0.14739 -2.87163 D21 1.55315 -0.00339 0.00000 -0.13566 -0.13558 1.41757 D22 1.63947 -0.00445 0.00000 -0.16031 -0.16055 1.47892 D23 -0.42096 -0.00619 0.00000 -0.21578 -0.21564 -0.63660 D24 -2.42675 -0.00591 0.00000 -0.20426 -0.20383 -2.63058 D25 -2.64936 -0.00419 0.00000 -0.15136 -0.15161 -2.80097 D26 1.57340 -0.00593 0.00000 -0.20682 -0.20670 1.36670 D27 -0.43239 -0.00565 0.00000 -0.19530 -0.19489 -0.62728 D28 0.00856 -0.00018 0.00000 -0.00282 -0.00306 0.00550 D29 2.84789 0.00017 0.00000 0.02394 0.02290 2.87078 D30 -2.79451 -0.00085 0.00000 -0.04151 -0.04098 -2.83549 D31 0.04482 -0.00050 0.00000 -0.01474 -0.01503 0.02979 D32 -2.03009 0.00010 0.00000 0.07771 0.07728 -1.95281 D33 -0.09114 0.00187 0.00000 0.08673 0.08612 -0.00502 D34 2.51839 -0.00226 0.00000 0.16407 0.16421 2.68259 D35 0.77291 0.00077 0.00000 0.11342 0.11236 0.88527 D36 2.71187 0.00254 0.00000 0.12244 0.12120 2.83306 D37 -0.96179 -0.00159 0.00000 0.19978 0.19929 -0.76251 D38 -0.81560 -0.00106 0.00000 -0.09886 -0.09801 -0.91361 D39 0.84689 0.00346 0.00000 -0.14764 -0.14741 0.69949 D40 -2.79318 -0.00121 0.00000 -0.08983 -0.08875 -2.88193 D41 2.02316 -0.00075 0.00000 -0.07386 -0.07375 1.94940 D42 -2.59754 0.00377 0.00000 -0.12264 -0.12315 -2.72069 D43 0.04557 -0.00090 0.00000 -0.06483 -0.06449 -0.01892 Item Value Threshold Converged? Maximum Force 0.017660 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.321685 0.001800 NO RMS Displacement 0.090184 0.001200 NO Predicted change in Energy=-8.490823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231285 0.884485 1.920943 2 1 0 2.979867 0.119985 1.830252 3 1 0 2.612856 1.883932 1.960314 4 6 0 1.047357 0.497675 2.493507 5 1 0 0.393861 1.163648 3.018291 6 1 0 0.997584 -0.526849 2.812499 7 6 0 -0.320081 1.069729 0.043329 8 1 0 -1.133523 1.770450 -0.029038 9 6 0 0.872999 1.474040 -0.525009 10 1 0 0.875466 2.449841 -0.979271 11 6 0 -0.460789 0.047038 0.951758 12 1 0 -1.376076 0.039836 1.517792 13 1 0 0.021031 -0.904798 0.872693 14 6 0 2.088824 0.893181 -0.291872 15 1 0 2.243130 -0.162365 -0.204769 16 1 0 2.955032 1.451555 -0.598359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073806 0.000000 3 H 1.070533 1.806411 0.000000 4 C 1.370816 2.077776 2.157960 0.000000 5 H 2.158294 3.031188 2.561653 1.070503 0.000000 6 H 2.075754 2.304919 3.024432 1.074189 1.806823 7 C 3.173203 3.871016 3.597204 2.863653 3.060871 8 H 3.988646 4.806347 4.243320 3.569234 3.462272 9 C 2.859230 3.437966 3.061363 3.177283 3.588996 10 H 3.563681 4.213092 3.461204 3.987566 4.226906 11 C 2.981258 3.551787 3.720035 2.203309 2.499561 12 H 3.726797 4.367871 4.416798 2.652295 2.578202 13 H 3.030773 3.274418 3.959481 2.376408 3.003507 14 C 2.217412 2.428003 2.515658 2.999902 3.728703 15 H 2.369533 2.182616 3.001935 3.024272 3.945405 16 H 2.681839 2.769809 2.617411 3.756161 4.441018 6 7 8 9 10 6 H 0.000000 7 C 3.457399 0.000000 8 H 4.230075 1.076074 0.000000 9 C 3.893333 1.381997 2.088056 0.000000 10 H 4.822148 2.092786 2.323909 1.076358 0.000000 11 C 2.432809 1.375114 2.093963 2.448707 3.359749 12 H 2.762547 2.085629 2.333783 3.359809 4.136773 13 H 2.204393 2.168630 3.050092 2.887610 3.925994 14 C 3.583909 2.438515 3.349956 1.367472 2.089963 15 H 3.284530 2.854761 3.894669 2.158155 3.048603 16 H 4.402231 3.359154 4.140302 2.083445 2.338003 11 12 13 14 15 11 C 0.000000 12 H 1.076196 0.000000 13 H 1.069763 1.805656 0.000000 14 C 2.960254 4.001077 2.977366 0.000000 15 H 2.948319 4.013323 2.578732 1.070315 0.000000 16 H 4.005417 5.022902 4.040390 1.075189 1.807334 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 1.514008 -0.735722 -0.218469 2 1 0 1.930381 -1.217061 0.646404 3 1 0 1.509150 -1.333832 -1.106322 4 6 0 1.563509 0.634193 -0.222742 5 1 0 1.587760 1.226603 -1.114055 6 1 0 2.033600 1.085495 0.631204 7 6 0 -1.298410 0.733805 -0.221810 8 1 0 -1.872177 1.227054 -0.986945 9 6 0 -1.343816 -0.647394 -0.233779 10 1 0 -1.942449 -1.095698 -1.007866 11 6 0 -0.356887 1.491884 0.433774 12 1 0 -0.272582 2.517489 0.118774 13 1 0 -0.010397 1.301774 1.427854 14 6 0 -0.475463 -1.465994 0.433931 15 1 0 -0.109208 -1.275056 1.421340 16 1 0 -0.471722 -2.501400 0.144187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3428109 3.6177814 2.2616819 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 226.1293141539 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= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.000462 0.004257 -0.021728 Ang= 2.54 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=4724096. 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) = -231.595471750 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 0.007805060 -0.002585580 -0.003757800 2 1 0.003836173 0.003254612 0.001302727 3 1 -0.004722716 0.001901223 -0.000596181 4 6 -0.004881259 -0.006948018 0.000930400 5 1 0.001817489 0.003930608 -0.002478137 6 1 -0.003664452 0.000990193 0.003095730 7 6 -0.006107680 0.000556274 0.005509477 8 1 -0.000194129 -0.000019943 0.001218528 9 6 0.001897591 0.003273356 -0.003107027 10 1 0.000134244 -0.000356901 0.000068111 11 6 -0.001223181 0.003556241 0.000213230 12 1 -0.000128615 -0.005584097 -0.000574897 13 1 0.004178606 0.002102778 -0.003479163 14 6 0.003459090 0.000309624 0.002137864 15 1 -0.005121416 -0.000425698 -0.000101779 16 1 0.002915195 -0.003954673 -0.000381084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805060 RMS 0.003219435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005859 RMS 0.001695826 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00168 0.00761 0.01898 0.02434 Eigenvalues --- 0.02538 0.03018 0.03497 0.03952 0.04518 Eigenvalues --- 0.04644 0.05250 0.05827 0.06588 0.07321 Eigenvalues --- 0.08169 0.08331 0.08833 0.09240 0.09350 Eigenvalues --- 0.10294 0.11221 0.12454 0.15440 0.16163 Eigenvalues --- 0.20297 0.20661 0.21253 0.34029 0.37186 Eigenvalues --- 0.37213 0.37224 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37254 0.37286 0.41700 Eigenvalues --- 0.43555 0.510901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D39 D42 1 0.56945 0.56400 0.18233 -0.18018 -0.17602 D5 D37 D34 R3 R10 1 -0.17068 0.16998 0.16743 -0.15366 -0.13609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00139 -0.00136 -0.00225 -0.08313 2 R2 0.00020 -0.00225 -0.00079 0.00168 3 R3 -0.06174 -0.15366 -0.01259 0.00761 4 R4 -0.25505 0.56400 0.00043 0.01898 5 R5 0.00018 -0.00316 -0.00046 0.02434 6 R6 0.00153 -0.00071 -0.00026 0.02538 7 R7 -0.23125 0.56945 -0.00020 0.03018 8 R8 0.00222 0.00170 -0.00008 0.03497 9 R9 -0.01911 0.12267 -0.00075 0.03952 10 R10 0.03440 -0.13609 -0.00047 0.04518 11 R11 0.00233 0.00022 0.00031 0.04644 12 R12 0.05145 -0.10256 0.00035 0.05250 13 R13 0.00227 -0.00165 -0.00005 0.05827 14 R14 -0.00009 -0.00618 -0.00001 0.06588 15 R15 0.00012 -0.00689 -0.00087 0.07321 16 R16 0.00190 0.00186 0.00130 0.08169 17 A1 -0.00353 -0.00062 -0.00019 0.08331 18 A2 0.03980 0.04167 0.00013 0.08833 19 A3 -0.03935 -0.09168 0.00091 0.09240 20 A4 0.01333 0.03426 -0.00003 0.09350 21 A5 -0.06709 -0.06479 0.00059 0.10294 22 A6 -0.00257 -0.01333 0.00043 0.11221 23 A7 -0.00541 0.03587 -0.00060 0.12454 24 A8 0.05923 0.04199 -0.00100 0.15440 25 A9 0.00184 -0.01312 0.00132 0.16163 26 A10 -0.00414 -0.00077 0.00016 0.20297 27 A11 -0.03806 -0.07383 -0.00200 0.20661 28 A12 -0.07435 -0.08368 -0.00006 0.21253 29 A13 0.03193 -0.02039 0.00511 0.34029 30 A14 0.03507 -0.01478 0.00020 0.37186 31 A15 -0.07468 0.03689 0.00003 0.37213 32 A16 0.02135 -0.02910 -0.00020 0.37224 33 A17 -0.05296 0.04113 -0.00020 0.37227 34 A18 0.02363 -0.00985 -0.00001 0.37230 35 A19 -0.02275 -0.02915 0.00016 0.37230 36 A20 -0.03481 -0.01462 -0.00011 0.37232 37 A21 -0.06146 -0.11399 0.00037 0.37239 38 A22 0.05886 0.01823 0.00050 0.37254 39 A23 -0.00667 0.04367 -0.00047 0.37286 40 A24 -0.00373 0.00725 0.00193 0.41700 41 A25 -0.04288 -0.03828 0.00124 0.43555 42 A26 -0.05246 -0.11202 0.00687 0.51090 43 A27 -0.03127 -0.01290 0.000001000.00000 44 A28 0.02150 0.03887 0.000001000.00000 45 A29 0.03924 0.02810 0.000001000.00000 46 A30 -0.00852 0.00191 0.000001000.00000 47 D1 -0.01271 0.18233 0.000001000.00000 48 D2 -0.12722 0.00531 0.000001000.00000 49 D3 -0.06633 0.09365 0.000001000.00000 50 D4 -0.12826 0.00634 0.000001000.00000 51 D5 -0.24277 -0.17068 0.000001000.00000 52 D6 -0.18187 -0.08234 0.000001000.00000 53 D7 -0.04305 0.08395 0.000001000.00000 54 D8 -0.15755 -0.09307 0.000001000.00000 55 D9 -0.09666 -0.00473 0.000001000.00000 56 D10 0.21212 -0.00915 0.000001000.00000 57 D11 0.20340 -0.02286 0.000001000.00000 58 D12 0.22397 0.00012 0.000001000.00000 59 D13 0.20780 -0.01292 0.000001000.00000 60 D14 0.19908 -0.02663 0.000001000.00000 61 D15 0.21965 -0.00365 0.000001000.00000 62 D16 0.18581 -0.01394 0.000001000.00000 63 D17 0.17708 -0.02765 0.000001000.00000 64 D18 0.19766 -0.00467 0.000001000.00000 65 D19 -0.03730 0.01343 0.000001000.00000 66 D20 -0.07851 0.01130 0.000001000.00000 67 D21 -0.06129 0.02787 0.000001000.00000 68 D22 -0.06276 0.01038 0.000001000.00000 69 D23 -0.10397 0.00825 0.000001000.00000 70 D24 -0.08675 0.02483 0.000001000.00000 71 D25 -0.07068 0.00526 0.000001000.00000 72 D26 -0.11189 0.00313 0.000001000.00000 73 D27 -0.09466 0.01971 0.000001000.00000 74 D28 -0.03126 0.00154 0.000001000.00000 75 D29 -0.06064 0.00829 0.000001000.00000 76 D30 -0.00887 -0.00172 0.000001000.00000 77 D31 -0.03825 0.00503 0.000001000.00000 78 D32 0.12213 0.01735 0.000001000.00000 79 D33 0.09307 -0.01008 0.000001000.00000 80 D34 0.21714 0.16743 0.000001000.00000 81 D35 0.09878 0.01990 0.000001000.00000 82 D36 0.06972 -0.00752 0.000001000.00000 83 D37 0.19379 0.16998 0.000001000.00000 84 D38 -0.08617 -0.02559 0.000001000.00000 85 D39 -0.17487 -0.18018 0.000001000.00000 86 D40 -0.03907 0.00151 0.000001000.00000 87 D41 -0.11626 -0.02142 0.000001000.00000 88 D42 -0.20496 -0.17602 0.000001000.00000 89 D43 -0.06917 0.00567 0.000001000.00000 RFO step: Lambda0=6.068639641D-05 Lambda=-9.57572160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08372008 RMS(Int)= 0.00422654 Iteration 2 RMS(Cart)= 0.00508160 RMS(Int)= 0.00078616 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00078602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00025 0.00000 0.00113 0.00113 2.03033 R2 2.02302 0.00007 0.00000 0.00021 0.00021 2.02323 R3 2.59047 0.00601 0.00000 0.00578 0.00653 2.59700 R4 4.19030 -0.00138 0.00000 -0.01300 -0.01262 4.17768 R5 2.02296 0.00012 0.00000 0.00051 0.00051 2.02347 R6 2.02992 0.00014 0.00000 -0.00076 -0.00076 2.02916 R7 4.16365 -0.00085 0.00000 0.00439 0.00452 4.16817 R8 2.03348 0.00005 0.00000 -0.00200 -0.00200 2.03149 R9 2.61160 0.00504 0.00000 0.01894 0.01819 2.62979 R10 2.59859 -0.00234 0.00000 -0.01589 -0.01632 2.58227 R11 2.03402 -0.00035 0.00000 -0.00226 -0.00226 2.03176 R12 2.58415 0.00344 0.00000 0.00206 0.00168 2.58583 R13 2.03372 -0.00016 0.00000 -0.00116 -0.00116 2.03255 R14 2.02156 0.00027 0.00000 0.00210 0.00210 2.02366 R15 2.02260 -0.00033 0.00000 0.00241 0.00241 2.02501 R16 2.03181 0.00040 0.00000 -0.00015 -0.00015 2.03166 A1 2.00348 -0.00006 0.00000 0.00621 0.00632 2.00980 A2 2.02247 0.00070 0.00000 0.03656 0.03698 2.05945 A3 1.53409 0.00102 0.00000 0.02972 0.03048 1.56457 A4 2.16026 -0.00064 0.00000 -0.03185 -0.03254 2.12772 A5 1.62676 0.00041 0.00000 -0.01598 -0.01692 1.60984 A6 1.94167 -0.00124 0.00000 -0.02805 -0.02987 1.91180 A7 2.16090 -0.00079 0.00000 -0.03265 -0.03284 2.12806 A8 2.01882 0.00065 0.00000 0.03561 0.03583 2.05464 A9 1.93544 0.00057 0.00000 -0.01922 -0.02109 1.91435 A10 2.00368 0.00006 0.00000 0.00468 0.00472 2.00839 A11 1.62323 -0.00060 0.00000 -0.00989 -0.01030 1.61294 A12 1.55180 0.00032 0.00000 0.01972 0.02042 1.57222 A13 2.02021 0.00161 0.00000 0.03525 0.03590 2.05611 A14 2.03910 -0.00042 0.00000 0.02556 0.02643 2.06552 A15 2.18657 -0.00099 0.00000 -0.04813 -0.05070 2.13587 A16 2.02724 0.00059 0.00000 0.02693 0.02777 2.05502 A17 2.18118 -0.00044 0.00000 -0.04255 -0.04487 2.13631 A18 2.04317 -0.00004 0.00000 0.02292 0.02390 2.06707 A19 1.81328 0.00002 0.00000 -0.02097 -0.02349 1.78979 A20 1.78798 0.00037 0.00000 0.00597 0.00773 1.79571 A21 1.49613 0.00024 0.00000 0.00202 0.00137 1.49750 A22 2.02580 0.00047 0.00000 0.04215 0.04254 2.06833 A23 2.17343 -0.00099 0.00000 -0.04310 -0.04310 2.13033 A24 1.99981 0.00022 0.00000 0.00439 0.00440 2.00421 A25 1.80177 -0.00046 0.00000 -0.01525 -0.01730 1.78447 A26 1.47631 0.00116 0.00000 0.01480 0.01467 1.49099 A27 1.80775 -0.00059 0.00000 -0.00892 -0.00733 1.80042 A28 2.16634 -0.00140 0.00000 -0.03633 -0.03621 2.13014 A29 2.03432 0.00126 0.00000 0.03491 0.03516 2.06948 A30 2.00337 -0.00001 0.00000 0.00293 0.00294 2.00632 D1 2.67311 -0.00055 0.00000 0.00218 0.00228 2.67538 D2 0.02218 -0.00039 0.00000 -0.01828 -0.01827 0.00391 D3 -1.71022 -0.00139 0.00000 -0.04800 -0.04753 -1.75775 D4 0.01562 -0.00058 0.00000 -0.02660 -0.02649 -0.01087 D5 -2.63530 -0.00042 0.00000 -0.04706 -0.04704 -2.68235 D6 1.91548 -0.00141 0.00000 -0.07678 -0.07630 1.83918 D7 -1.89389 0.00032 0.00000 0.03959 0.03908 -1.85481 D8 1.73837 0.00048 0.00000 0.01914 0.01853 1.75690 D9 0.00597 -0.00051 0.00000 -0.01059 -0.01073 -0.00476 D10 2.79894 0.00206 0.00000 0.14405 0.14402 2.94296 D11 0.63791 0.00327 0.00000 0.17882 0.17878 0.81668 D12 -1.35568 0.00302 0.00000 0.17255 0.17259 -1.18309 D13 -1.48200 0.00205 0.00000 0.15183 0.15167 -1.33032 D14 2.64015 0.00325 0.00000 0.18660 0.18643 2.82658 D15 0.64656 0.00300 0.00000 0.18034 0.18024 0.82680 D16 0.75651 0.00107 0.00000 0.09639 0.09676 0.85328 D17 -1.40452 0.00228 0.00000 0.13116 0.13152 -1.27301 D18 2.88507 0.00203 0.00000 0.12489 0.12533 3.01040 D19 -0.75612 -0.00170 0.00000 -0.08881 -0.08913 -0.84525 D20 -2.87163 -0.00238 0.00000 -0.12948 -0.12976 -3.00140 D21 1.41757 -0.00266 0.00000 -0.13450 -0.13472 1.28285 D22 1.47892 -0.00270 0.00000 -0.13796 -0.13799 1.34093 D23 -0.63660 -0.00339 0.00000 -0.17863 -0.17862 -0.81522 D24 -2.63058 -0.00366 0.00000 -0.18365 -0.18358 -2.81416 D25 -2.80097 -0.00263 0.00000 -0.13233 -0.13241 -2.93338 D26 1.36670 -0.00332 0.00000 -0.17301 -0.17304 1.19366 D27 -0.62728 -0.00359 0.00000 -0.17803 -0.17800 -0.80528 D28 0.00550 -0.00021 0.00000 -0.00525 -0.00529 0.00021 D29 2.87078 0.00023 0.00000 0.03058 0.02973 2.90051 D30 -2.83549 -0.00097 0.00000 -0.06083 -0.06016 -2.89565 D31 0.02979 -0.00054 0.00000 -0.02500 -0.02514 0.00465 D32 -1.95281 0.00038 0.00000 0.04882 0.04823 -1.90458 D33 -0.00502 0.00105 0.00000 0.06230 0.06198 0.05696 D34 2.68259 0.00036 0.00000 0.07414 0.07432 2.75691 D35 0.88527 0.00146 0.00000 0.10624 0.10475 0.99002 D36 2.83306 0.00213 0.00000 0.11972 0.11850 2.95157 D37 -0.76251 0.00144 0.00000 0.13157 0.13084 -0.63167 D38 -0.91361 -0.00128 0.00000 -0.08331 -0.08191 -0.99551 D39 0.69949 -0.00054 0.00000 -0.08510 -0.08460 0.61489 D40 -2.88193 -0.00087 0.00000 -0.07898 -0.07783 -2.95976 D41 1.94940 -0.00076 0.00000 -0.04674 -0.04621 1.90320 D42 -2.72069 -0.00001 0.00000 -0.04853 -0.04890 -2.76959 D43 -0.01892 -0.00034 0.00000 -0.04240 -0.04213 -0.06105 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.313746 0.001800 NO RMS Displacement 0.085120 0.001200 NO Predicted change in Energy=-7.350482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232246 0.897942 1.920691 2 1 0 3.027596 0.177742 1.865276 3 1 0 2.544192 1.922086 1.910577 4 6 0 1.045377 0.505702 2.491753 5 1 0 0.384127 1.205251 2.960725 6 1 0 0.975685 -0.501609 2.857112 7 6 0 -0.326536 1.123731 0.088030 8 1 0 -1.146069 1.819071 0.065002 9 6 0 0.875747 1.517921 -0.491405 10 1 0 0.921661 2.497755 -0.931623 11 6 0 -0.420417 0.037300 0.911511 12 1 0 -1.330838 -0.110230 1.464900 13 1 0 0.156148 -0.850408 0.749290 14 6 0 2.047077 0.842370 -0.281572 15 1 0 2.077103 -0.223125 -0.171452 16 1 0 2.965723 1.289882 -0.615755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074402 0.000000 3 H 1.070647 1.810654 0.000000 4 C 1.374271 2.104572 2.142512 0.000000 5 H 2.142814 3.040348 2.506500 1.070773 0.000000 6 H 2.101088 2.378150 3.038164 1.073787 1.809433 7 C 3.155471 3.911995 3.492868 2.835840 2.960416 8 H 3.962963 4.832643 4.127322 3.523705 3.332190 9 C 2.835961 3.461284 2.952385 3.154773 3.500951 10 H 3.523172 4.200009 3.322966 3.962712 4.136410 11 C 2.965766 3.580249 3.652322 2.205700 2.492123 12 H 3.730915 4.386249 4.398272 2.660864 2.628515 13 H 2.956196 3.247728 3.839019 2.380323 3.027896 14 C 2.210733 2.451960 2.493678 2.967841 3.661909 15 H 2.378639 2.283067 3.025714 2.947593 3.836269 16 H 2.669300 2.719596 2.638128 3.736211 4.411690 6 7 8 9 10 6 H 0.000000 7 C 3.464870 0.000000 8 H 4.205149 1.075017 0.000000 9 C 3.911656 1.391623 2.118495 0.000000 10 H 4.832559 2.117931 2.393613 1.075163 0.000000 11 C 2.454564 1.366480 2.101870 2.416703 3.354424 12 H 2.722404 2.104057 2.390827 3.368534 4.197459 13 H 2.288278 2.137165 3.047973 2.768777 3.823830 14 C 3.578477 2.418638 3.357118 1.368362 2.104621 15 H 3.234637 2.767460 3.822998 2.139362 3.052228 16 H 4.385259 3.370740 4.201227 2.106055 2.395187 11 12 13 14 15 11 C 0.000000 12 H 1.075580 0.000000 13 H 1.070873 1.808615 0.000000 14 C 2.856591 3.920194 2.739304 0.000000 15 H 2.734636 3.782123 2.220657 1.071591 0.000000 16 H 3.920134 4.974925 3.786543 1.075108 1.810039 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 1.531085 -0.690556 -0.232531 2 1 0 2.010563 -1.198710 0.583692 3 1 0 1.461036 -1.253240 -1.140696 4 6 0 1.533979 0.683705 -0.227853 5 1 0 1.476174 1.253203 -1.132776 6 1 0 2.019716 1.179409 0.591510 7 6 0 -1.301484 0.699423 -0.271377 8 1 0 -1.854444 1.202968 -1.043607 9 6 0 -1.304589 -0.692195 -0.272870 10 1 0 -1.860014 -1.190636 -1.046843 11 6 0 -0.419433 1.428381 0.475534 12 1 0 -0.350076 2.487176 0.299428 13 1 0 -0.101178 1.112414 1.447978 14 6 0 -0.428319 -1.428195 0.477376 15 1 0 -0.101298 -1.108243 1.446393 16 1 0 -0.367911 -2.487714 0.305245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4284758 3.6218745 2.3293900 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 227.2533658809 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= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.000609 0.000883 -0.016313 Ang= -1.87 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=4724180. 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) = -231.602178890 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001914977 -0.001784252 -0.001116260 2 1 0.001349737 0.001898502 0.000394317 3 1 -0.002120429 0.000557001 0.000420378 4 6 0.000102132 -0.002754171 0.000722620 5 1 0.000984442 0.001731716 -0.001543913 6 1 -0.001797357 0.000368354 0.001687534 7 6 -0.000521104 0.003063074 -0.001286743 8 1 0.000409013 0.000329568 0.000353922 9 6 -0.000585859 0.001122928 -0.001070800 10 1 0.000149174 -0.000103855 0.000392593 11 6 -0.002509221 -0.002221145 0.002793211 12 1 0.000683884 -0.002421521 -0.000459199 13 1 0.001282142 0.001112149 -0.000915862 14 6 0.001749398 0.000646683 -0.000073431 15 1 -0.001846978 0.000722761 -0.000072224 16 1 0.000756049 -0.002267794 -0.000226141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063074 RMS 0.001417716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653322 RMS 0.000744339 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08271 0.00192 0.01048 0.01891 0.02384 Eigenvalues --- 0.02538 0.03038 0.03491 0.04027 0.04498 Eigenvalues --- 0.04608 0.05205 0.06065 0.06538 0.07501 Eigenvalues --- 0.08137 0.08253 0.08707 0.09165 0.09236 Eigenvalues --- 0.10079 0.11059 0.12281 0.15552 0.16212 Eigenvalues --- 0.19980 0.20373 0.21057 0.33769 0.37186 Eigenvalues --- 0.37213 0.37223 0.37226 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37252 0.37294 0.41679 Eigenvalues --- 0.43408 0.511371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D39 1 0.57421 0.56308 0.18055 -0.17257 -0.17249 D42 D37 D34 R3 R10 1 -0.16980 0.16738 0.16557 -0.15356 -0.13495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00078 -0.00222 -0.00056 -0.08271 2 R2 0.00011 -0.00234 -0.00003 0.00192 3 R3 -0.02735 -0.15356 -0.00495 0.01048 4 R4 -0.30896 0.56308 0.00016 0.01891 5 R5 0.00014 -0.00343 0.00035 0.02384 6 R6 0.00067 -0.00087 -0.00007 0.02538 7 R7 -0.27955 0.57421 0.00028 0.03038 8 R8 0.00088 0.00158 0.00033 0.03491 9 R9 -0.01761 0.12504 -0.00008 0.04027 10 R10 0.04459 -0.13495 -0.00092 0.04498 11 R11 0.00091 -0.00018 -0.00003 0.04608 12 R12 0.06979 -0.10691 0.00073 0.05205 13 R13 0.00098 -0.00277 0.00006 0.06065 14 R14 0.00015 -0.00609 -0.00021 0.06538 15 R15 0.00028 -0.00781 -0.00090 0.07501 16 R16 0.00090 0.00114 0.00071 0.08137 17 A1 0.00006 -0.00194 0.00006 0.08253 18 A2 0.03069 0.04091 0.00009 0.08707 19 A3 0.00231 -0.08955 0.00045 0.09165 20 A4 -0.00727 0.03118 0.00005 0.09236 21 A5 -0.04815 -0.06833 0.00027 0.10079 22 A6 -0.00696 -0.00889 0.00072 0.11059 23 A7 -0.02917 0.03209 0.00020 0.12281 24 A8 0.05372 0.04397 -0.00017 0.15552 25 A9 -0.00199 -0.01131 -0.00028 0.16212 26 A10 -0.00078 -0.00143 -0.00040 0.19980 27 A11 -0.00983 -0.07435 0.00001 0.20373 28 A12 -0.04194 -0.08583 -0.00116 0.21057 29 A13 0.04143 -0.02167 -0.00103 0.33769 30 A14 0.04225 -0.01012 -0.00065 0.37186 31 A15 -0.08308 0.03286 -0.00057 0.37213 32 A16 0.02622 -0.02870 0.00030 0.37223 33 A17 -0.05534 0.03739 0.00011 0.37226 34 A18 0.02748 -0.00725 -0.00007 0.37230 35 A19 -0.01601 -0.02901 0.00024 0.37230 36 A20 -0.02037 -0.01420 0.00032 0.37232 37 A21 -0.02674 -0.11849 -0.00022 0.37238 38 A22 0.05462 0.02004 -0.00024 0.37252 39 A23 -0.02968 0.04042 -0.00174 0.37294 40 A24 -0.00181 0.00766 0.00286 0.41679 41 A25 -0.04147 -0.03551 0.00233 0.43408 42 A26 -0.01145 -0.11383 0.00044 0.51137 43 A27 -0.01607 -0.01407 0.000001000.00000 44 A28 0.00650 0.03797 0.000001000.00000 45 A29 0.02913 0.02705 0.000001000.00000 46 A30 -0.00756 0.00224 0.000001000.00000 47 D1 -0.09816 0.18055 0.000001000.00000 48 D2 -0.15594 0.00180 0.000001000.00000 49 D3 -0.12851 0.09303 0.000001000.00000 50 D4 -0.15707 0.00618 0.000001000.00000 51 D5 -0.21485 -0.17257 0.000001000.00000 52 D6 -0.18742 -0.08135 0.000001000.00000 53 D7 -0.08548 0.08450 0.000001000.00000 54 D8 -0.14325 -0.09424 0.000001000.00000 55 D9 -0.11583 -0.00302 0.000001000.00000 56 D10 0.22747 -0.01014 0.000001000.00000 57 D11 0.22485 -0.02417 0.000001000.00000 58 D12 0.23545 -0.00110 0.000001000.00000 59 D13 0.22707 -0.01647 0.000001000.00000 60 D14 0.22445 -0.03049 0.000001000.00000 61 D15 0.23505 -0.00743 0.000001000.00000 62 D16 0.19478 -0.01626 0.000001000.00000 63 D17 0.19216 -0.03029 0.000001000.00000 64 D18 0.20276 -0.00723 0.000001000.00000 65 D19 -0.01781 0.01430 0.000001000.00000 66 D20 -0.06304 0.01028 0.000001000.00000 67 D21 -0.05487 0.02859 0.000001000.00000 68 D22 -0.05524 0.01151 0.000001000.00000 69 D23 -0.10047 0.00750 0.000001000.00000 70 D24 -0.09231 0.02581 0.000001000.00000 71 D25 -0.05821 0.00445 0.000001000.00000 72 D26 -0.10344 0.00043 0.000001000.00000 73 D27 -0.09528 0.01874 0.000001000.00000 74 D28 -0.03796 0.00202 0.000001000.00000 75 D29 -0.04149 0.00744 0.000001000.00000 76 D30 -0.04754 -0.00129 0.000001000.00000 77 D31 -0.05107 0.00413 0.000001000.00000 78 D32 0.08090 0.01431 0.000001000.00000 79 D33 0.07036 -0.01354 0.000001000.00000 80 D34 0.13096 0.16557 0.000001000.00000 81 D35 0.09029 0.01612 0.000001000.00000 82 D36 0.07975 -0.01172 0.000001000.00000 83 D37 0.14036 0.16738 0.000001000.00000 84 D38 -0.06666 -0.02203 0.000001000.00000 85 D39 -0.10522 -0.17249 0.000001000.00000 86 D40 -0.03216 0.00692 0.000001000.00000 87 D41 -0.07049 -0.01934 0.000001000.00000 88 D42 -0.10904 -0.16980 0.000001000.00000 89 D43 -0.03598 0.00961 0.000001000.00000 RFO step: Lambda0=3.857768989D-06 Lambda=-2.06921906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04227917 RMS(Int)= 0.00109473 Iteration 2 RMS(Cart)= 0.00125722 RMS(Int)= 0.00018580 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03033 -0.00029 0.00000 -0.00103 -0.00103 2.02930 R2 2.02323 -0.00009 0.00000 -0.00009 -0.00009 2.02313 R3 2.59700 0.00131 0.00000 0.00008 0.00028 2.59727 R4 4.17768 0.00045 0.00000 -0.00052 -0.00046 4.17722 R5 2.02347 -0.00015 0.00000 -0.00029 -0.00029 2.02318 R6 2.02916 0.00035 0.00000 0.00064 0.00064 2.02980 R7 4.16817 0.00025 0.00000 0.00736 0.00742 4.17559 R8 2.03149 -0.00011 0.00000 -0.00139 -0.00139 2.03010 R9 2.62979 0.00066 0.00000 0.00620 0.00601 2.63579 R10 2.58227 0.00365 0.00000 0.01013 0.00999 2.59227 R11 2.03176 -0.00025 0.00000 -0.00147 -0.00147 2.03030 R12 2.58583 0.00129 0.00000 -0.00220 -0.00227 2.58356 R13 2.03255 -0.00048 0.00000 -0.00253 -0.00253 2.03002 R14 2.02366 -0.00009 0.00000 0.00051 0.00051 2.02416 R15 2.02501 -0.00078 0.00000 -0.00111 -0.00111 2.02390 R16 2.03166 -0.00023 0.00000 -0.00195 -0.00195 2.02971 A1 2.00980 0.00004 0.00000 0.00140 0.00146 2.01126 A2 2.05945 0.00048 0.00000 0.02705 0.02709 2.08653 A3 1.56457 0.00030 0.00000 0.02168 0.02166 1.58623 A4 2.12772 -0.00069 0.00000 -0.02978 -0.02985 2.09787 A5 1.60984 -0.00009 0.00000 -0.00581 -0.00628 1.60356 A6 1.91180 0.00024 0.00000 -0.00949 -0.00989 1.90191 A7 2.12806 -0.00094 0.00000 -0.02981 -0.03005 2.09801 A8 2.05464 0.00088 0.00000 0.03156 0.03169 2.08633 A9 1.91435 0.00032 0.00000 -0.01158 -0.01201 1.90234 A10 2.00839 0.00002 0.00000 0.00306 0.00315 2.01155 A11 1.61294 -0.00005 0.00000 -0.01090 -0.01142 1.60152 A12 1.57222 -0.00016 0.00000 0.01517 0.01515 1.58737 A13 2.05611 -0.00017 0.00000 0.00987 0.01004 2.06615 A14 2.06552 0.00012 0.00000 0.01395 0.01416 2.07968 A15 2.13587 0.00006 0.00000 -0.01958 -0.02014 2.11573 A16 2.05502 0.00007 0.00000 0.01438 0.01455 2.06957 A17 2.13631 0.00014 0.00000 -0.02204 -0.02250 2.11382 A18 2.06707 -0.00021 0.00000 0.01001 0.01022 2.07728 A19 1.78979 -0.00092 0.00000 -0.01536 -0.01581 1.77398 A20 1.79571 0.00042 0.00000 0.00539 0.00573 1.80144 A21 1.49750 0.00027 0.00000 -0.00054 -0.00081 1.49669 A22 2.06833 0.00070 0.00000 0.02661 0.02673 2.09506 A23 2.13033 -0.00043 0.00000 -0.02355 -0.02363 2.10670 A24 2.00421 -0.00020 0.00000 -0.00019 -0.00017 2.00404 A25 1.78447 -0.00046 0.00000 -0.00874 -0.00917 1.77530 A26 1.49099 0.00038 0.00000 0.00897 0.00889 1.49988 A27 1.80042 0.00016 0.00000 0.00181 0.00213 1.80255 A28 2.13014 -0.00041 0.00000 -0.02199 -0.02193 2.10821 A29 2.06948 0.00054 0.00000 0.02087 0.02091 2.09039 A30 2.00632 -0.00020 0.00000 -0.00112 -0.00114 2.00518 D1 2.67538 -0.00022 0.00000 0.00327 0.00309 2.67847 D2 0.00391 -0.00016 0.00000 -0.00979 -0.00980 -0.00590 D3 -1.75775 -0.00057 0.00000 -0.03602 -0.03586 -1.79361 D4 -0.01087 0.00019 0.00000 0.00562 0.00559 -0.00528 D5 -2.68235 0.00026 0.00000 -0.00743 -0.00730 -2.68965 D6 1.83918 -0.00015 0.00000 -0.03367 -0.03336 1.80583 D7 -1.85481 0.00050 0.00000 0.03641 0.03621 -1.81860 D8 1.75690 0.00056 0.00000 0.02336 0.02332 1.78021 D9 -0.00476 0.00016 0.00000 -0.00288 -0.00274 -0.00750 D10 2.94296 0.00099 0.00000 0.07959 0.07960 3.02257 D11 0.81668 0.00135 0.00000 0.10061 0.10061 0.91729 D12 -1.18309 0.00147 0.00000 0.09975 0.09974 -1.08336 D13 -1.33032 0.00104 0.00000 0.08180 0.08184 -1.24849 D14 2.82658 0.00140 0.00000 0.10282 0.10284 2.92942 D15 0.82680 0.00152 0.00000 0.10196 0.10197 0.92877 D16 0.85328 0.00031 0.00000 0.04348 0.04358 0.89685 D17 -1.27301 0.00067 0.00000 0.06450 0.06458 -1.20842 D18 3.01040 0.00079 0.00000 0.06364 0.06371 3.07411 D19 -0.84525 -0.00003 0.00000 -0.03630 -0.03637 -0.88162 D20 -3.00140 -0.00060 0.00000 -0.06155 -0.06163 -3.06302 D21 1.28285 -0.00046 0.00000 -0.06137 -0.06141 1.22144 D22 1.34093 -0.00099 0.00000 -0.07786 -0.07782 1.26311 D23 -0.81522 -0.00156 0.00000 -0.10312 -0.10308 -0.91830 D24 -2.81416 -0.00142 0.00000 -0.10293 -0.10287 -2.91703 D25 -2.93338 -0.00098 0.00000 -0.07431 -0.07430 -3.00768 D26 1.19366 -0.00155 0.00000 -0.09957 -0.09956 1.09409 D27 -0.80528 -0.00141 0.00000 -0.09938 -0.09935 -0.90463 D28 0.00021 0.00005 0.00000 -0.00176 -0.00177 -0.00156 D29 2.90051 -0.00002 0.00000 0.01107 0.01090 2.91141 D30 -2.89565 -0.00004 0.00000 -0.02384 -0.02367 -2.91933 D31 0.00465 -0.00011 0.00000 -0.01101 -0.01101 -0.00636 D32 -1.90458 0.00016 0.00000 0.02312 0.02308 -1.88151 D33 0.05696 0.00039 0.00000 0.03167 0.03160 0.08857 D34 2.75691 0.00053 0.00000 0.03957 0.03953 2.79644 D35 0.99002 0.00021 0.00000 0.04474 0.04455 1.03457 D36 2.95157 0.00044 0.00000 0.05329 0.05307 3.00464 D37 -0.63167 0.00059 0.00000 0.06119 0.06100 -0.57067 D38 -0.99551 -0.00013 0.00000 -0.03384 -0.03354 -1.02905 D39 0.61489 -0.00007 0.00000 -0.03391 -0.03378 0.58111 D40 -2.95976 -0.00027 0.00000 -0.03974 -0.03950 -2.99926 D41 1.90320 -0.00017 0.00000 -0.02039 -0.02027 1.88292 D42 -2.76959 -0.00011 0.00000 -0.02046 -0.02051 -2.79010 D43 -0.06105 -0.00031 0.00000 -0.02629 -0.02624 -0.08728 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.158464 0.001800 NO RMS Displacement 0.042583 0.001200 NO Predicted change in Energy=-1.195165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231708 0.898441 1.919559 2 1 0 3.057209 0.212601 1.882883 3 1 0 2.498017 1.935065 1.893726 4 6 0 1.046979 0.503099 2.493271 5 1 0 0.387041 1.229351 2.921373 6 1 0 0.957885 -0.489533 2.893881 7 6 0 -0.325171 1.149001 0.108421 8 1 0 -1.142712 1.845927 0.108355 9 6 0 0.879158 1.539706 -0.476739 10 1 0 0.946491 2.521625 -0.907562 11 6 0 -0.402808 0.027793 0.894941 12 1 0 -1.304750 -0.187087 1.437458 13 1 0 0.216136 -0.823560 0.696328 14 6 0 2.025856 0.821719 -0.279988 15 1 0 1.993247 -0.242435 -0.163552 16 1 0 2.964536 1.209668 -0.629296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073859 0.000000 3 H 1.070597 1.810993 0.000000 4 C 1.374417 2.120846 2.124968 0.000000 5 H 2.125072 3.040073 2.451594 1.070622 0.000000 6 H 2.120943 2.433571 3.041544 1.074125 1.811403 7 C 3.143347 3.932691 3.431560 2.826215 2.902826 8 H 3.945239 4.843144 4.055910 3.505105 3.260887 9 C 2.825395 3.474613 2.897606 3.150186 3.447559 10 H 3.504158 4.192053 3.255534 3.956034 4.079669 11 C 2.957794 3.603041 3.612485 2.209628 2.484759 12 H 3.730594 4.402822 4.378670 2.668657 2.659033 13 H 2.919609 3.248575 3.775017 2.383134 3.032240 14 C 2.210491 2.472393 2.487471 2.958156 3.619474 15 H 2.387010 2.350951 3.037877 2.917182 3.776615 16 H 2.670311 2.704399 2.666361 3.731848 4.387610 6 7 8 9 10 6 H 0.000000 7 C 3.477041 0.000000 8 H 4.198338 1.074281 0.000000 9 C 3.935110 1.394801 2.126985 0.000000 10 H 4.849553 2.129188 2.419385 1.074386 0.000000 11 C 2.472827 1.371768 2.114660 2.410565 3.359884 12 H 2.707796 2.123922 2.434321 3.378671 4.231350 13 H 2.343290 2.128296 3.052596 2.720424 3.781023 14 C 3.596302 2.405266 3.352557 1.367163 2.109160 15 H 3.237427 2.717559 3.777491 2.124926 3.047831 16 H 4.396216 3.371955 4.221190 2.116838 2.423049 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071140 1.807613 0.000000 14 C 2.812328 3.880754 2.633481 0.000000 15 H 2.633347 3.666481 2.057966 1.071002 0.000000 16 H 3.880611 4.944614 3.666742 1.074077 1.808017 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 1.522552 -0.701640 -0.234792 2 1 0 2.024161 -1.240550 0.546961 3 1 0 1.408170 -1.234924 -1.156042 4 6 0 1.538826 0.672669 -0.228945 5 1 0 1.442059 1.216415 -1.146119 6 1 0 2.048527 1.192861 0.560580 7 6 0 -1.286384 0.707905 -0.295577 8 1 0 -1.818046 1.221773 -1.074907 9 6 0 -1.302256 -0.686796 -0.290438 10 1 0 -1.845841 -1.197427 -1.063793 11 6 0 -0.413687 1.412007 0.494607 12 1 0 -0.328793 2.477280 0.385142 13 1 0 -0.113366 1.032814 1.450306 14 6 0 -0.442582 -1.400171 0.497718 15 1 0 -0.134683 -1.025040 1.452454 16 1 0 -0.381004 -2.467055 0.389983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633702 3.6179224 2.3592194 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 227.6810401003 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= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000582 0.000501 0.003530 Ang= 0.41 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=4724156. 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) = -231.603152865 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845902 -0.000350271 -0.000177795 2 1 0.000198309 0.000289698 -0.000165988 3 1 -0.000083982 0.000120829 0.000075333 4 6 -0.000411436 -0.000615044 0.000372973 5 1 -0.000005569 0.000113259 -0.000058156 6 1 -0.000244560 0.000357758 0.000229393 7 6 -0.000610899 -0.002095147 0.000328018 8 1 -0.000144486 -0.000126705 0.000320482 9 6 -0.001975232 0.000538206 0.000331968 10 1 -0.000241501 0.000132162 0.000382779 11 6 -0.000402358 0.002177061 -0.000851446 12 1 -0.000035760 -0.000093008 -0.000208237 13 1 -0.000704323 0.000111102 0.000141244 14 6 0.002801626 -0.000408570 -0.000641239 15 1 0.000589968 0.000401779 0.000047873 16 1 0.000424302 -0.000553111 -0.000127202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801626 RMS 0.000752418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896917 RMS 0.000556216 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08416 -0.00323 0.01347 0.01693 0.01914 Eigenvalues --- 0.02599 0.03058 0.03316 0.04015 0.04531 Eigenvalues --- 0.04564 0.05194 0.06111 0.06542 0.07617 Eigenvalues --- 0.08168 0.08219 0.08634 0.08953 0.09047 Eigenvalues --- 0.09851 0.11039 0.12002 0.15594 0.16255 Eigenvalues --- 0.19892 0.20308 0.20912 0.34602 0.37189 Eigenvalues --- 0.37213 0.37223 0.37224 0.37229 0.37230 Eigenvalues --- 0.37233 0.37245 0.37267 0.37317 0.41736 Eigenvalues --- 0.43966 0.519401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D5 1 0.59426 0.55092 0.17774 0.17360 -0.16988 D39 D34 D42 R3 R10 1 -0.16956 0.16299 -0.15202 -0.15046 -0.14263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00038 -0.00200 0.00049 -0.08416 2 R2 0.00006 -0.00215 -0.00015 -0.00323 3 R3 -0.01362 -0.15046 0.00022 0.01347 4 R4 -0.33395 0.55092 0.00001 0.01693 5 R5 0.00006 -0.00336 0.00008 0.01914 6 R6 0.00040 -0.00154 0.00034 0.02599 7 R7 -0.30240 0.59426 -0.00009 0.03058 8 R8 0.00042 0.00141 0.00036 0.03316 9 R9 -0.01820 0.12883 0.00019 0.04015 10 R10 0.05103 -0.14263 0.00060 0.04531 11 R11 0.00043 -0.00076 -0.00038 0.04564 12 R12 0.07831 -0.10005 0.00093 0.05194 13 R13 0.00041 -0.00404 -0.00037 0.06111 14 R14 0.00011 -0.00673 0.00027 0.06542 15 R15 0.00010 -0.00915 -0.00048 0.07617 16 R16 0.00040 0.00134 0.00017 0.08168 17 A1 0.00146 -0.00125 0.00021 0.08219 18 A2 0.02571 0.04122 -0.00005 0.08634 19 A3 0.01815 -0.08735 0.00018 0.08953 20 A4 -0.01420 0.02704 -0.00016 0.09047 21 A5 -0.04018 -0.06309 0.00006 0.09851 22 A6 -0.00713 -0.00736 0.00073 0.11039 23 A7 -0.03816 0.03028 -0.00029 0.12002 24 A8 0.05092 0.04466 0.00051 0.15594 25 A9 -0.00227 -0.01289 -0.00006 0.16255 26 A10 0.00041 -0.00085 -0.00068 0.19892 27 A11 0.00190 -0.07637 -0.00059 0.20308 28 A12 -0.03010 -0.08486 -0.00198 0.20912 29 A13 0.04297 -0.01662 0.00398 0.34602 30 A14 0.04364 -0.00925 -0.00016 0.37189 31 A15 -0.08387 0.02837 0.00010 0.37213 32 A16 0.02638 -0.02457 -0.00022 0.37223 33 A17 -0.05344 0.03444 0.00001 0.37224 34 A18 0.02736 -0.00571 0.00012 0.37229 35 A19 -0.01133 -0.02963 -0.00006 0.37230 36 A20 -0.01546 -0.01155 -0.00014 0.37233 37 A21 -0.01230 -0.12418 -0.00027 0.37245 38 A22 0.05116 0.01932 0.00035 0.37267 39 A23 -0.03714 0.03508 -0.00085 0.37317 40 A24 -0.00145 0.01340 0.00089 0.41736 41 A25 -0.03943 -0.03137 -0.00002 0.43966 42 A26 0.00494 -0.11469 0.00131 0.51940 43 A27 -0.00927 -0.01325 0.000001000.00000 44 A28 0.00240 0.03529 0.000001000.00000 45 A29 0.02330 0.02486 0.000001000.00000 46 A30 -0.00747 0.00577 0.000001000.00000 47 D1 -0.13583 0.17774 0.000001000.00000 48 D2 -0.16861 -0.00496 0.000001000.00000 49 D3 -0.15396 0.08780 0.000001000.00000 50 D4 -0.16826 0.01282 0.000001000.00000 51 D5 -0.20103 -0.16988 0.000001000.00000 52 D6 -0.18639 -0.07712 0.000001000.00000 53 D7 -0.10569 0.08386 0.000001000.00000 54 D8 -0.13846 -0.09884 0.000001000.00000 55 D9 -0.12382 -0.00608 0.000001000.00000 56 D10 0.22838 -0.00707 0.000001000.00000 57 D11 0.22653 -0.01905 0.000001000.00000 58 D12 0.23336 0.00146 0.000001000.00000 59 D13 0.22932 -0.01418 0.000001000.00000 60 D14 0.22747 -0.02616 0.000001000.00000 61 D15 0.23430 -0.00565 0.000001000.00000 62 D16 0.19469 -0.01382 0.000001000.00000 63 D17 0.19283 -0.02580 0.000001000.00000 64 D18 0.19966 -0.00529 0.000001000.00000 65 D19 -0.00394 0.01262 0.000001000.00000 66 D20 -0.04933 0.00879 0.000001000.00000 67 D21 -0.04468 0.02315 0.000001000.00000 68 D22 -0.04527 0.00943 0.000001000.00000 69 D23 -0.09065 0.00559 0.000001000.00000 70 D24 -0.08601 0.01996 0.000001000.00000 71 D25 -0.04606 0.00252 0.000001000.00000 72 D26 -0.09144 -0.00132 0.000001000.00000 73 D27 -0.08680 0.01305 0.000001000.00000 74 D28 -0.04058 -0.01080 0.000001000.00000 75 D29 -0.03518 0.00904 0.000001000.00000 76 D30 -0.06065 -0.02219 0.000001000.00000 77 D31 -0.05525 -0.00235 0.000001000.00000 78 D32 0.06162 0.00599 0.000001000.00000 79 D33 0.05817 -0.02055 0.000001000.00000 80 D34 0.09141 0.16299 0.000001000.00000 81 D35 0.08158 0.01659 0.000001000.00000 82 D36 0.07814 -0.00994 0.000001000.00000 83 D37 0.11138 0.17360 0.000001000.00000 84 D38 -0.05395 -0.02264 0.000001000.00000 85 D39 -0.07136 -0.16956 0.000001000.00000 86 D40 -0.02537 0.00446 0.000001000.00000 87 D41 -0.04871 -0.00509 0.000001000.00000 88 D42 -0.06613 -0.15202 0.000001000.00000 89 D43 -0.02013 0.02200 0.000001000.00000 RFO step: Lambda0=2.816957568D-06 Lambda=-3.23865306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08171854 RMS(Int)= 0.00357672 Iteration 2 RMS(Cart)= 0.00443180 RMS(Int)= 0.00116867 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00116867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 -0.00003 0.00000 -0.00043 -0.00043 2.02887 R2 2.02313 0.00009 0.00000 0.00090 0.00090 2.02403 R3 2.59727 0.00145 0.00000 0.02210 0.02130 2.61857 R4 4.17722 0.00011 0.00000 -0.02962 -0.02975 4.14748 R5 2.02318 0.00006 0.00000 -0.00097 -0.00097 2.02221 R6 2.02980 -0.00022 0.00000 0.00000 0.00000 2.02981 R7 4.17559 0.00059 0.00000 0.05784 0.05750 4.23309 R8 2.03010 0.00003 0.00000 -0.00047 -0.00047 2.02963 R9 2.63579 0.00092 0.00000 0.01161 0.01236 2.64816 R10 2.59227 -0.00206 0.00000 -0.01227 -0.01164 2.58063 R11 2.03030 -0.00005 0.00000 -0.00133 -0.00133 2.02897 R12 2.58356 0.00290 0.00000 0.01636 0.01653 2.60009 R13 2.03002 -0.00006 0.00000 -0.00058 -0.00058 2.02945 R14 2.02416 -0.00052 0.00000 -0.00439 -0.00439 2.01978 R15 2.02390 -0.00041 0.00000 -0.00373 -0.00373 2.02017 R16 2.02971 0.00021 0.00000 0.00089 0.00089 2.03060 A1 2.01126 -0.00007 0.00000 0.00052 0.00031 2.01157 A2 2.08653 0.00070 0.00000 0.01697 0.01746 2.10400 A3 1.58623 -0.00042 0.00000 -0.01836 -0.01624 1.56999 A4 2.09787 -0.00064 0.00000 -0.02592 -0.02575 2.07212 A5 1.60356 0.00017 0.00000 0.04392 0.04655 1.65012 A6 1.90191 0.00025 0.00000 -0.00528 -0.01061 1.89130 A7 2.09801 -0.00030 0.00000 -0.01027 -0.00973 2.08827 A8 2.08633 0.00031 0.00000 0.00287 0.00260 2.08893 A9 1.90234 0.00051 0.00000 0.01484 0.00893 1.91127 A10 2.01155 -0.00007 0.00000 0.00446 0.00469 2.01624 A11 1.60152 -0.00041 0.00000 -0.04511 -0.04308 1.55844 A12 1.58737 0.00000 0.00000 0.03757 0.03988 1.62725 A13 2.06615 -0.00003 0.00000 -0.00356 -0.00353 2.06262 A14 2.07968 -0.00067 0.00000 -0.01150 -0.01135 2.06834 A15 2.11573 0.00064 0.00000 0.01595 0.01560 2.13133 A16 2.06957 -0.00074 0.00000 -0.00546 -0.00530 2.06427 A17 2.11382 0.00088 0.00000 0.01069 0.00971 2.12352 A18 2.07728 -0.00014 0.00000 0.00036 0.00071 2.07799 A19 1.77398 -0.00036 0.00000 0.01654 0.01376 1.78774 A20 1.80144 0.00044 0.00000 0.00159 0.00333 1.80477 A21 1.49669 0.00010 0.00000 -0.01361 -0.01330 1.48340 A22 2.09506 -0.00002 0.00000 -0.00226 -0.00203 2.09303 A23 2.10670 0.00013 0.00000 0.00089 0.00112 2.10782 A24 2.00404 -0.00017 0.00000 -0.00107 -0.00120 2.00284 A25 1.77530 -0.00127 0.00000 -0.01921 -0.02084 1.75446 A26 1.49988 0.00033 0.00000 0.01607 0.01586 1.51574 A27 1.80255 0.00046 0.00000 0.00462 0.00601 1.80856 A28 2.10821 -0.00022 0.00000 -0.01322 -0.01344 2.09477 A29 2.09039 0.00086 0.00000 0.01759 0.01816 2.10854 A30 2.00518 -0.00047 0.00000 -0.00567 -0.00580 1.99938 D1 2.67847 -0.00008 0.00000 -0.10008 -0.09874 2.57973 D2 -0.00590 0.00009 0.00000 -0.09399 -0.09399 -0.09988 D3 -1.79361 -0.00039 0.00000 -0.15185 -0.15138 -1.94498 D4 -0.00528 -0.00004 0.00000 -0.07951 -0.07960 -0.08488 D5 -2.68965 0.00013 0.00000 -0.07342 -0.07484 -2.76449 D6 1.80583 -0.00035 0.00000 -0.13128 -0.13223 1.67359 D7 -1.81860 -0.00011 0.00000 -0.11831 -0.11786 -1.93647 D8 1.78021 0.00006 0.00000 -0.11222 -0.11311 1.66710 D9 -0.00750 -0.00042 0.00000 -0.17008 -0.17050 -0.17799 D10 3.02257 -0.00032 0.00000 0.14317 0.14291 -3.11771 D11 0.91729 -0.00011 0.00000 0.15426 0.15447 1.07176 D12 -1.08336 0.00028 0.00000 0.15631 0.15648 -0.92688 D13 -1.24849 -0.00040 0.00000 0.14433 0.14377 -1.10472 D14 2.92942 -0.00019 0.00000 0.15541 0.15533 3.08475 D15 0.92877 0.00020 0.00000 0.15746 0.15734 1.08611 D16 0.89685 -0.00096 0.00000 0.13363 0.13297 1.02982 D17 -1.20842 -0.00075 0.00000 0.14471 0.14452 -1.06390 D18 3.07411 -0.00036 0.00000 0.14676 0.14653 -3.06254 D19 -0.88162 0.00028 0.00000 0.16980 0.16969 -0.71193 D20 -3.06302 0.00027 0.00000 0.16451 0.16448 -2.89855 D21 1.22144 0.00042 0.00000 0.16862 0.16861 1.39005 D22 1.26311 -0.00009 0.00000 0.14307 0.14317 1.40628 D23 -0.91830 -0.00009 0.00000 0.13779 0.13796 -0.78034 D24 -2.91703 0.00005 0.00000 0.14190 0.14210 -2.77493 D25 -3.00768 -0.00017 0.00000 0.14762 0.14703 -2.86065 D26 1.09409 -0.00018 0.00000 0.14234 0.14183 1.23592 D27 -0.90463 -0.00003 0.00000 0.14645 0.14596 -0.75867 D28 -0.00156 -0.00013 0.00000 -0.03283 -0.03278 -0.03433 D29 2.91141 -0.00019 0.00000 -0.00488 -0.00547 2.90594 D30 -2.91933 0.00022 0.00000 -0.03582 -0.03498 -2.95431 D31 -0.00636 0.00016 0.00000 -0.00787 -0.00768 -0.01404 D32 -1.88151 -0.00015 0.00000 -0.05421 -0.05491 -1.93642 D33 0.08857 0.00013 0.00000 -0.04147 -0.04183 0.04674 D34 2.79644 -0.00008 0.00000 -0.04823 -0.04768 2.74876 D35 1.03457 -0.00042 0.00000 -0.05017 -0.05171 0.98286 D36 3.00464 -0.00014 0.00000 -0.03742 -0.03862 2.96602 D37 -0.57067 -0.00035 0.00000 -0.04419 -0.04447 -0.61514 D38 -1.02905 0.00016 0.00000 -0.02175 -0.02034 -1.04940 D39 0.58111 -0.00027 0.00000 -0.01735 -0.01700 0.56411 D40 -2.99926 0.00008 0.00000 -0.02209 -0.02124 -3.02050 D41 1.88292 0.00002 0.00000 0.00559 0.00641 1.88933 D42 -2.79010 -0.00041 0.00000 0.00999 0.00975 -2.78035 D43 -0.08728 -0.00005 0.00000 0.00525 0.00551 -0.08177 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.312744 0.001800 NO RMS Displacement 0.081470 0.001200 NO Predicted change in Energy=-1.103084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.228272 0.955118 1.913924 2 1 0 3.133066 0.378097 1.881106 3 1 0 2.363384 2.017612 1.907125 4 6 0 1.080662 0.433417 2.489211 5 1 0 0.391780 1.086900 2.982700 6 1 0 1.069480 -0.587714 2.822252 7 6 0 -0.321571 1.166443 0.102566 8 1 0 -1.120185 1.884423 0.086137 9 6 0 0.901846 1.523989 -0.479824 10 1 0 0.980596 2.487749 -0.946474 11 6 0 -0.452322 0.064235 0.898139 12 1 0 -1.357356 -0.089917 1.455358 13 1 0 0.106467 -0.824470 0.697311 14 6 0 2.045405 0.789108 -0.266884 15 1 0 1.982504 -0.268177 -0.121923 16 1 0 2.996797 1.134567 -0.627665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073630 0.000000 3 H 1.071072 1.811380 0.000000 4 C 1.385690 2.141311 2.119876 0.000000 5 H 2.128932 3.038184 2.431113 1.070108 0.000000 6 H 2.132648 2.465144 3.049487 1.074127 1.813658 7 C 3.134865 3.964746 3.345131 2.863505 2.968227 8 H 3.926395 4.856035 3.933063 3.567059 3.363355 9 C 2.795184 3.444620 2.842056 3.168043 3.527079 10 H 3.476712 4.132670 3.205644 4.004276 4.212777 11 C 3.001845 3.730917 3.572385 2.240054 2.470576 12 H 3.762859 4.534775 4.299962 2.699382 2.603296 13 H 3.024754 3.465233 3.825540 2.396297 2.992948 14 C 2.194749 2.442499 2.517270 2.941650 3.658272 15 H 2.387787 2.398664 3.080087 2.850188 3.742368 16 H 2.661299 2.623881 2.757924 3.725333 4.452317 6 7 8 9 10 6 H 0.000000 7 C 3.522610 0.000000 8 H 4.288638 1.074034 0.000000 9 C 3.923149 1.401344 2.130453 0.000000 10 H 4.865148 2.131191 2.417347 1.073683 0.000000 11 C 2.538331 1.365611 2.102016 2.421453 3.365898 12 H 2.829440 2.116917 2.414339 3.384319 4.228377 13 H 2.344956 2.121479 3.035837 2.744729 3.799595 14 C 3.520061 2.425170 3.368278 1.375907 2.116847 15 H 3.099012 2.723470 3.782016 2.123152 3.046117 16 H 4.310769 3.397913 4.245154 2.135960 2.449041 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.068819 1.804711 0.000000 14 C 2.849800 3.913768 2.700516 0.000000 15 H 2.660714 3.697871 2.121348 1.069029 0.000000 16 H 3.920473 4.979658 3.734621 1.074547 1.803402 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 1.540791 -0.626008 -0.293542 2 1 0 2.098368 -1.232502 0.394902 3 1 0 1.396896 -1.052564 -1.265416 4 6 0 1.523010 0.753347 -0.162395 5 1 0 1.445557 1.367166 -1.035526 6 1 0 1.994333 1.213154 0.686241 7 6 0 -1.333982 0.624155 -0.305819 8 1 0 -1.904811 1.077808 -1.094427 9 6 0 -1.250357 -0.774220 -0.269495 10 1 0 -1.786174 -1.335211 -1.011779 11 6 0 -0.524879 1.419825 0.453889 12 1 0 -0.503435 2.479968 0.283660 13 1 0 -0.225950 1.117891 1.434630 14 6 0 -0.333230 -1.422629 0.525216 15 1 0 -0.037973 -0.994966 1.459427 16 1 0 -0.204930 -2.487564 0.461162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065507 3.6107343 2.3360883 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 226.9239677785 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= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.001723 -0.000543 -0.029749 Ang= 3.42 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=4724179. 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) = -231.602103610 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 -0.008810094 -0.003667938 0.004007909 2 1 -0.000992023 -0.001134911 -0.000664396 3 1 0.001351604 -0.000051290 -0.000536837 4 6 0.007691307 0.004072472 -0.003387722 5 1 -0.000751126 -0.000016677 -0.000316550 6 1 -0.000100749 0.000380867 0.000115214 7 6 0.005177163 0.004903125 -0.003640757 8 1 0.000589742 0.001481679 0.000150634 9 6 -0.001278295 -0.004955129 -0.000863301 10 1 0.000346416 0.001047767 0.001233932 11 6 0.001972318 -0.002794447 0.001973367 12 1 -0.000366801 -0.000510223 -0.000453975 13 1 0.001925975 -0.001274489 0.000664604 14 6 -0.006452772 0.002889477 0.001314258 15 1 0.000807468 -0.001662304 0.000794159 16 1 -0.001110130 0.001292020 -0.000390538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810094 RMS 0.002803046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010180887 RMS 0.001725289 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08344 0.00149 0.01215 0.01847 0.02060 Eigenvalues --- 0.02624 0.03077 0.03296 0.04019 0.04546 Eigenvalues --- 0.04587 0.05152 0.06132 0.06516 0.07639 Eigenvalues --- 0.08155 0.08253 0.08623 0.08912 0.09058 Eigenvalues --- 0.09867 0.11055 0.12019 0.15663 0.16290 Eigenvalues --- 0.19892 0.20205 0.21014 0.34826 0.37191 Eigenvalues --- 0.37214 0.37223 0.37224 0.37229 0.37230 Eigenvalues --- 0.37232 0.37248 0.37269 0.37345 0.41809 Eigenvalues --- 0.43772 0.520801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D5 1 0.59359 0.55101 0.18019 0.17575 -0.16775 D39 D34 R3 D42 R10 1 -0.16592 0.16323 -0.15040 -0.14753 -0.14434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00003 -0.00197 -0.00013 -0.08344 2 R2 -0.00001 -0.00229 -0.00121 0.00149 3 R3 0.00303 -0.15040 -0.00158 0.01215 4 R4 -0.37157 0.55101 0.00037 0.01847 5 R5 0.00000 -0.00344 0.00203 0.02060 6 R6 -0.00004 -0.00156 -0.00095 0.02624 7 R7 -0.33824 0.59359 -0.00021 0.03077 8 R8 -0.00004 0.00139 0.00013 0.03296 9 R9 -0.01746 0.13005 -0.00049 0.04019 10 R10 0.06357 -0.14434 -0.00028 0.04546 11 R11 -0.00003 -0.00076 0.00104 0.04587 12 R12 0.08863 -0.09509 -0.00109 0.05152 13 R13 -0.00004 -0.00401 0.00033 0.06132 14 R14 0.00001 -0.00702 0.00049 0.06516 15 R15 0.00001 -0.00952 0.00202 0.07639 16 R16 -0.00004 0.00139 0.00059 0.08155 17 A1 0.00144 0.00127 0.00079 0.08253 18 A2 0.01766 0.03922 0.00004 0.08623 19 A3 0.03731 -0.08468 -0.00177 0.08912 20 A4 -0.01986 0.02995 -0.00063 0.09058 21 A5 -0.02405 -0.06607 0.00019 0.09867 22 A6 -0.00977 -0.00761 -0.00019 0.11055 23 A7 -0.04469 0.02919 0.00003 0.12019 24 A8 0.04262 0.04631 -0.00085 0.15663 25 A9 -0.00455 -0.01295 0.00076 0.16290 26 A10 0.00113 -0.00004 -0.00001 0.19892 27 A11 0.01980 -0.07323 -0.00316 0.20205 28 A12 -0.01428 -0.08888 0.00142 0.21014 29 A13 0.04122 -0.01523 -0.00868 0.34826 30 A14 0.04177 -0.00962 0.00041 0.37191 31 A15 -0.07788 0.02763 0.00015 0.37214 32 A16 0.02591 -0.02746 -0.00017 0.37223 33 A17 -0.04986 0.03940 0.00042 0.37224 34 A18 0.02616 -0.00817 -0.00012 0.37229 35 A19 -0.00186 -0.03255 -0.00004 0.37230 36 A20 -0.01036 -0.01214 -0.00022 0.37232 37 A21 0.00789 -0.12222 0.00090 0.37248 38 A22 0.04215 0.02229 -0.00012 0.37269 39 A23 -0.04271 0.03268 0.00332 0.37345 40 A24 -0.00114 0.01424 -0.00310 0.41809 41 A25 -0.03927 -0.02969 -0.00149 0.43772 42 A26 0.02925 -0.11645 -0.01146 0.52080 43 A27 -0.00048 -0.01295 0.000001000.00000 44 A28 -0.00177 0.03790 0.000001000.00000 45 A29 0.01493 0.02144 0.000001000.00000 46 A30 -0.00802 0.00681 0.000001000.00000 47 D1 -0.18718 0.18019 0.000001000.00000 48 D2 -0.18519 -0.00255 0.000001000.00000 49 D3 -0.18647 0.09451 0.000001000.00000 50 D4 -0.18560 0.01499 0.000001000.00000 51 D5 -0.18360 -0.16775 0.000001000.00000 52 D6 -0.18489 -0.07069 0.000001000.00000 53 D7 -0.13911 0.08734 0.000001000.00000 54 D8 -0.13712 -0.09540 0.000001000.00000 55 D9 -0.13841 0.00166 0.000001000.00000 56 D10 0.21841 -0.00508 0.000001000.00000 57 D11 0.21658 -0.02110 0.000001000.00000 58 D12 0.21781 0.00063 0.000001000.00000 59 D13 0.22224 -0.01364 0.000001000.00000 60 D14 0.22040 -0.02967 0.000001000.00000 61 D15 0.22163 -0.00794 0.000001000.00000 62 D16 0.18684 -0.01238 0.000001000.00000 63 D17 0.18501 -0.02840 0.000001000.00000 64 D18 0.18624 -0.00668 0.000001000.00000 65 D19 0.01685 0.01671 0.000001000.00000 66 D20 -0.02488 0.01170 0.000001000.00000 67 D21 -0.02534 0.02432 0.000001000.00000 68 D22 -0.02426 0.01578 0.000001000.00000 69 D23 -0.06599 0.01077 0.000001000.00000 70 D24 -0.06645 0.02340 0.000001000.00000 71 D25 -0.02219 0.01040 0.000001000.00000 72 D26 -0.06392 0.00539 0.000001000.00000 73 D27 -0.06439 0.01802 0.000001000.00000 74 D28 -0.04516 -0.00702 0.000001000.00000 75 D29 -0.02920 0.01331 0.000001000.00000 76 D30 -0.07775 -0.02016 0.000001000.00000 77 D31 -0.06179 0.00017 0.000001000.00000 78 D32 0.03151 0.00624 0.000001000.00000 79 D33 0.03792 -0.02160 0.000001000.00000 80 D34 0.03338 0.16323 0.000001000.00000 81 D35 0.06408 0.01876 0.000001000.00000 82 D36 0.07048 -0.00908 0.000001000.00000 83 D37 0.06594 0.17575 0.000001000.00000 84 D38 -0.03416 -0.01978 0.000001000.00000 85 D39 -0.02322 -0.16592 0.000001000.00000 86 D40 -0.01182 0.00824 0.000001000.00000 87 D41 -0.01819 -0.00139 0.000001000.00000 88 D42 -0.00725 -0.14753 0.000001000.00000 89 D43 0.00414 0.02663 0.000001000.00000 RFO step: Lambda0=2.049917240D-07 Lambda=-1.62747525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04518543 RMS(Int)= 0.00113368 Iteration 2 RMS(Cart)= 0.00138336 RMS(Int)= 0.00034560 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00034560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00021 0.00000 -0.00006 -0.00006 2.02881 R2 2.02403 0.00012 0.00000 -0.00023 -0.00023 2.02380 R3 2.61857 -0.01018 0.00000 -0.01984 -0.02011 2.59846 R4 4.14748 -0.00051 0.00000 0.01463 0.01454 4.16201 R5 2.02221 0.00033 0.00000 0.00103 0.00103 2.02325 R6 2.02981 -0.00033 0.00000 -0.00052 -0.00052 2.02928 R7 4.23309 -0.00155 0.00000 -0.04497 -0.04505 4.18804 R8 2.02963 0.00055 0.00000 0.00111 0.00111 2.03074 R9 2.64816 -0.00758 0.00000 -0.01403 -0.01376 2.63439 R10 2.58063 0.00407 0.00000 0.00957 0.00972 2.59035 R11 2.02897 0.00043 0.00000 0.00141 0.00141 2.03038 R12 2.60009 -0.00573 0.00000 -0.01606 -0.01593 2.58416 R13 2.02945 0.00015 0.00000 0.00059 0.00059 2.03004 R14 2.01978 0.00194 0.00000 0.00421 0.00421 2.02398 R15 2.02017 0.00170 0.00000 0.00356 0.00356 2.02373 R16 2.03060 -0.00044 0.00000 -0.00071 -0.00071 2.02989 A1 2.01157 -0.00003 0.00000 -0.00154 -0.00171 2.00986 A2 2.10400 -0.00112 0.00000 -0.01231 -0.01221 2.09179 A3 1.56999 0.00021 0.00000 0.00369 0.00442 1.57441 A4 2.07212 0.00132 0.00000 0.02047 0.02063 2.09274 A5 1.65012 -0.00132 0.00000 -0.03123 -0.03049 1.61962 A6 1.89130 0.00062 0.00000 0.01079 0.00916 1.90046 A7 2.08827 0.00058 0.00000 0.01053 0.01057 2.09885 A8 2.08893 -0.00009 0.00000 -0.00352 -0.00354 2.08540 A9 1.91127 -0.00130 0.00000 -0.00167 -0.00345 1.90782 A10 2.01624 -0.00023 0.00000 -0.00586 -0.00575 2.01048 A11 1.55844 0.00085 0.00000 0.02403 0.02460 1.58305 A12 1.62725 -0.00010 0.00000 -0.02523 -0.02462 1.60263 A13 2.06262 -0.00030 0.00000 -0.00182 -0.00184 2.06079 A14 2.06834 0.00159 0.00000 0.00669 0.00669 2.07503 A15 2.13133 -0.00129 0.00000 -0.00693 -0.00702 2.12431 A16 2.06427 0.00059 0.00000 0.00010 -0.00012 2.06415 A17 2.12352 -0.00132 0.00000 -0.00502 -0.00534 2.11818 A18 2.07799 0.00059 0.00000 -0.00173 -0.00187 2.07613 A19 1.78774 0.00055 0.00000 -0.00469 -0.00542 1.78233 A20 1.80477 -0.00034 0.00000 -0.00136 -0.00094 1.80383 A21 1.48340 -0.00046 0.00000 0.00627 0.00637 1.48976 A22 2.09303 -0.00032 0.00000 -0.00270 -0.00260 2.09043 A23 2.10782 0.00046 0.00000 0.00603 0.00604 2.11387 A24 2.00284 -0.00003 0.00000 -0.00290 -0.00293 1.99991 A25 1.75446 0.00189 0.00000 0.01320 0.01266 1.76712 A26 1.51574 -0.00102 0.00000 -0.00935 -0.00945 1.50629 A27 1.80856 -0.00031 0.00000 -0.00479 -0.00433 1.80423 A28 2.09477 0.00119 0.00000 0.01413 0.01411 2.10888 A29 2.10854 -0.00177 0.00000 -0.01413 -0.01398 2.09456 A30 1.99938 0.00041 0.00000 0.00105 0.00101 2.00039 D1 2.57973 0.00075 0.00000 0.05384 0.05424 2.63397 D2 -0.09988 0.00016 0.00000 0.05258 0.05261 -0.04727 D3 -1.94498 0.00123 0.00000 0.08755 0.08777 -1.85721 D4 -0.08488 0.00034 0.00000 0.03860 0.03857 -0.04631 D5 -2.76449 -0.00024 0.00000 0.03734 0.03694 -2.72755 D6 1.67359 0.00083 0.00000 0.07232 0.07211 1.74570 D7 -1.93647 0.00091 0.00000 0.06004 0.06018 -1.87629 D8 1.66710 0.00032 0.00000 0.05877 0.05855 1.72565 D9 -0.17799 0.00139 0.00000 0.09375 0.09371 -0.08428 D10 -3.11771 0.00048 0.00000 -0.08295 -0.08300 3.08248 D11 1.07176 -0.00063 0.00000 -0.09620 -0.09616 0.97560 D12 -0.92688 -0.00079 0.00000 -0.09479 -0.09477 -1.02165 D13 -1.10472 0.00042 0.00000 -0.08532 -0.08537 -1.19009 D14 3.08475 -0.00069 0.00000 -0.09857 -0.09853 2.98622 D15 1.08611 -0.00085 0.00000 -0.09716 -0.09714 0.98897 D16 1.02982 0.00147 0.00000 -0.07343 -0.07357 0.95625 D17 -1.06390 0.00036 0.00000 -0.08668 -0.08673 -1.15063 D18 -3.06254 0.00020 0.00000 -0.08527 -0.08534 3.13531 D19 -0.71193 -0.00082 0.00000 -0.08996 -0.08994 -0.80187 D20 -2.89855 -0.00056 0.00000 -0.08424 -0.08423 -2.98278 D21 1.39005 -0.00042 0.00000 -0.08264 -0.08262 1.30743 D22 1.40628 -0.00011 0.00000 -0.06914 -0.06903 1.33725 D23 -0.78034 0.00015 0.00000 -0.06341 -0.06332 -0.84366 D24 -2.77493 0.00029 0.00000 -0.06181 -0.06171 -2.83664 D25 -2.86065 -0.00029 0.00000 -0.07398 -0.07410 -2.93475 D26 1.23592 -0.00003 0.00000 -0.06826 -0.06839 1.16753 D27 -0.75867 0.00011 0.00000 -0.06665 -0.06678 -0.82545 D28 -0.03433 0.00079 0.00000 0.03141 0.03146 -0.00287 D29 2.90594 0.00006 0.00000 -0.00671 -0.00684 2.89910 D30 -2.95431 0.00062 0.00000 0.04134 0.04157 -2.91274 D31 -0.01404 -0.00010 0.00000 0.00321 0.00326 -0.01078 D32 -1.93642 0.00094 0.00000 0.03975 0.03957 -1.89685 D33 0.04674 0.00075 0.00000 0.03331 0.03324 0.07998 D34 2.74876 0.00105 0.00000 0.03370 0.03386 2.78262 D35 0.98286 0.00087 0.00000 0.02875 0.02834 1.01120 D36 2.96602 0.00068 0.00000 0.02231 0.02200 2.98802 D37 -0.61514 0.00098 0.00000 0.02270 0.02262 -0.59252 D38 -1.04940 0.00021 0.00000 0.01535 0.01574 -1.03366 D39 0.56411 0.00038 0.00000 0.01509 0.01520 0.57931 D40 -3.02050 0.00004 0.00000 0.01816 0.01843 -3.00208 D41 1.88933 -0.00052 0.00000 -0.02286 -0.02262 1.86671 D42 -2.78035 -0.00035 0.00000 -0.02313 -0.02316 -2.80351 D43 -0.08177 -0.00069 0.00000 -0.02005 -0.01994 -0.10171 Item Value Threshold Converged? Maximum Force 0.010181 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.176809 0.001800 NO RMS Displacement 0.045240 0.001200 NO Predicted change in Energy=-9.581280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225095 0.925011 1.915268 2 1 0 3.085921 0.284534 1.878109 3 1 0 2.437189 1.974504 1.892567 4 6 0 1.060191 0.473275 2.489453 5 1 0 0.383971 1.162678 2.951786 6 1 0 1.008409 -0.534206 2.857495 7 6 0 -0.319784 1.154498 0.102440 8 1 0 -1.124868 1.866282 0.098084 9 6 0 0.889367 1.528062 -0.482203 10 1 0 0.964150 2.509059 -0.914006 11 6 0 -0.422209 0.043659 0.899006 12 1 0 -1.328184 -0.138186 1.446869 13 1 0 0.166021 -0.830723 0.707734 14 6 0 2.032656 0.806824 -0.275565 15 1 0 1.995443 -0.255521 -0.145586 16 1 0 2.975456 1.181631 -0.628392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073597 0.000000 3 H 1.070950 1.810266 0.000000 4 C 1.375048 2.124369 2.122754 0.000000 5 H 2.126169 3.037179 2.448818 1.070655 0.000000 6 H 2.120714 2.438357 3.044030 1.073850 1.810588 7 C 3.132958 3.938104 3.387900 2.840111 2.934981 8 H 3.925609 4.837475 3.990004 3.526131 3.303827 9 C 2.809931 3.455761 2.869599 3.157927 3.490160 10 H 3.479078 4.152870 3.214412 3.967011 4.134453 11 C 2.969476 3.650156 3.590471 2.216214 2.473062 12 H 3.738393 4.455220 4.340523 2.676790 2.624595 13 H 2.963195 3.337573 3.798859 2.382115 3.009471 14 C 2.202442 2.453664 2.495581 2.949961 3.641510 15 H 2.386109 2.361386 3.053231 2.889511 3.768534 16 H 2.664414 2.664495 2.696964 3.727059 4.419709 6 7 8 9 10 6 H 0.000000 7 C 3.493730 0.000000 8 H 4.234096 1.074623 0.000000 9 C 3.926921 1.394061 2.123269 0.000000 10 H 4.846405 2.125202 2.408627 1.074431 0.000000 11 C 2.493246 1.370756 2.111199 2.414834 3.359643 12 H 2.757964 2.120235 2.424552 3.378645 4.223321 13 H 2.327877 2.131546 3.051541 2.739169 3.797525 14 C 3.558582 2.407849 3.351421 1.367477 2.108771 15 H 3.173389 2.722122 3.781239 2.125531 3.049088 16 H 4.354857 3.375420 4.220092 2.119706 2.426724 11 12 13 14 15 11 C 0.000000 12 H 1.074250 0.000000 13 H 1.071047 1.805152 0.000000 14 C 2.826375 3.892951 2.670723 0.000000 15 H 2.650608 3.687300 2.099000 1.070913 0.000000 16 H 3.895132 4.956808 3.705095 1.074170 1.805251 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 1.517116 -0.689325 -0.261647 2 1 0 2.031301 -1.267267 0.482805 3 1 0 1.381490 -1.178793 -1.204494 4 6 0 1.541811 0.684096 -0.199494 5 1 0 1.468484 1.266037 -1.095189 6 1 0 2.040018 1.167213 0.619982 7 6 0 -1.296568 0.688079 -0.298591 8 1 0 -1.834225 1.180395 -1.088126 9 6 0 -1.292722 -0.705815 -0.277412 10 1 0 -1.828757 -1.227899 -1.048448 11 6 0 -0.435836 1.422865 0.474846 12 1 0 -0.365464 2.485323 0.332563 13 1 0 -0.135189 1.082274 1.444768 14 6 0 -0.418447 -1.403244 0.509499 15 1 0 -0.104821 -1.016467 1.457601 16 1 0 -0.344958 -2.470752 0.415332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480748 3.6248499 2.3542540 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 227.5946255728 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.000771 0.000232 0.024565 Ang= -2.82 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=4724153. 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) = -231.603033945 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000459992 -0.000204707 -0.000133779 2 1 -0.000064159 -0.000203082 -0.000300030 3 1 0.000235724 -0.000067294 0.000254120 4 6 -0.000438426 0.000186522 0.000500162 5 1 -0.000028215 0.000275214 -0.000387278 6 1 -0.000158935 0.000151795 0.000474364 7 6 -0.000946239 -0.000588029 0.000514197 8 1 -0.000082725 -0.000153530 0.000284389 9 6 -0.001730239 0.001031510 0.000187779 10 1 -0.000069511 -0.000049843 -0.000179051 11 6 0.000105008 0.000489304 -0.000558959 12 1 -0.000083953 -0.000253560 -0.000120850 13 1 0.000228444 0.000471522 -0.000389565 14 6 0.002359426 -0.001247454 -0.000101676 15 1 0.000076999 0.000071386 0.000002784 16 1 0.000136810 0.000090249 -0.000046607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359426 RMS 0.000568371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471801 RMS 0.000344475 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08373 0.00045 0.01367 0.01821 0.02040 Eigenvalues --- 0.02642 0.03056 0.03293 0.04001 0.04539 Eigenvalues --- 0.04560 0.05185 0.06088 0.06524 0.07629 Eigenvalues --- 0.08173 0.08232 0.08642 0.08957 0.09061 Eigenvalues --- 0.09864 0.11049 0.12009 0.15568 0.16245 Eigenvalues --- 0.19925 0.20374 0.20936 0.35157 0.37191 Eigenvalues --- 0.37213 0.37223 0.37225 0.37229 0.37230 Eigenvalues --- 0.37232 0.37250 0.37269 0.37367 0.41830 Eigenvalues --- 0.43711 0.522891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D5 1 0.59364 0.55125 0.18009 0.17598 -0.16884 D39 D34 R3 D42 R10 1 -0.16695 0.16252 -0.15040 -0.14870 -0.14333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00020 -0.00197 0.00015 -0.08373 2 R2 0.00005 -0.00226 -0.00100 0.00045 3 R3 -0.00713 -0.15040 0.00034 0.01367 4 R4 -0.34881 0.55125 -0.00020 0.01821 5 R5 0.00004 -0.00342 -0.00018 0.02040 6 R6 0.00022 -0.00156 0.00005 0.02642 7 R7 -0.31531 0.59364 0.00003 0.03056 8 R8 0.00026 0.00138 -0.00009 0.03293 9 R9 -0.01774 0.12921 0.00000 0.04001 10 R10 0.05580 -0.14333 -0.00014 0.04539 11 R11 0.00025 -0.00076 0.00008 0.04560 12 R12 0.08233 -0.09710 -0.00001 0.05185 13 R13 0.00024 -0.00402 -0.00005 0.06088 14 R14 0.00006 -0.00692 0.00008 0.06524 15 R15 0.00005 -0.00943 0.00001 0.07629 16 R16 0.00023 0.00136 -0.00015 0.08173 17 A1 0.00145 -0.00044 0.00006 0.08232 18 A2 0.02272 0.03962 0.00005 0.08642 19 A3 0.02534 -0.08639 0.00002 0.08957 20 A4 -0.01645 0.02851 0.00043 0.09061 21 A5 -0.03314 -0.06423 -0.00006 0.09864 22 A6 -0.00842 -0.00750 -0.00006 0.11049 23 A7 -0.04071 0.03046 -0.00004 0.12009 24 A8 0.04775 0.04477 0.00016 0.15568 25 A9 -0.00291 -0.01314 -0.00037 0.16245 26 A10 0.00065 -0.00037 -0.00057 0.19925 27 A11 0.00826 -0.07450 0.00046 0.20374 28 A12 -0.02357 -0.08733 -0.00002 0.20936 29 A13 0.04208 -0.01566 0.00256 0.35157 30 A14 0.04266 -0.00919 -0.00009 0.37191 31 A15 -0.08102 0.02799 0.00007 0.37213 32 A16 0.02590 -0.02559 0.00000 0.37223 33 A17 -0.05172 0.03669 -0.00007 0.37225 34 A18 0.02690 -0.00653 0.00005 0.37229 35 A19 -0.00734 -0.03090 -0.00003 0.37230 36 A20 -0.01361 -0.01198 0.00002 0.37232 37 A21 -0.00453 -0.12305 -0.00012 0.37250 38 A22 0.04759 0.02059 0.00026 0.37269 39 A23 -0.03906 0.03408 -0.00061 0.37367 40 A24 -0.00150 0.01412 0.00109 0.41830 41 A25 -0.03983 -0.03013 -0.00003 0.43711 42 A26 0.01465 -0.11520 0.00040 0.52289 43 A27 -0.00568 -0.01317 0.000001000.00000 44 A28 0.00078 0.03675 0.000001000.00000 45 A29 0.02015 0.02259 0.000001000.00000 46 A30 -0.00779 0.00633 0.000001000.00000 47 D1 -0.15690 0.18009 0.000001000.00000 48 D2 -0.17610 -0.00334 0.000001000.00000 49 D3 -0.16845 0.09247 0.000001000.00000 50 D4 -0.17615 0.01459 0.000001000.00000 51 D5 -0.19535 -0.16884 0.000001000.00000 52 D6 -0.18770 -0.07303 0.000001000.00000 53 D7 -0.12030 0.08621 0.000001000.00000 54 D8 -0.13949 -0.09722 0.000001000.00000 55 D9 -0.13184 -0.00141 0.000001000.00000 56 D10 0.22636 -0.00825 0.000001000.00000 57 D11 0.22445 -0.02222 0.000001000.00000 58 D12 0.22928 -0.00154 0.000001000.00000 59 D13 0.22833 -0.01523 0.000001000.00000 60 D14 0.22642 -0.02921 0.000001000.00000 61 D15 0.23124 -0.00852 0.000001000.00000 62 D16 0.19341 -0.01439 0.000001000.00000 63 D17 0.19150 -0.02837 0.000001000.00000 64 D18 0.19633 -0.00768 0.000001000.00000 65 D19 0.00684 0.01324 0.000001000.00000 66 D20 -0.03708 0.00903 0.000001000.00000 67 D21 -0.03429 0.02226 0.000001000.00000 68 D22 -0.03457 0.01163 0.000001000.00000 69 D23 -0.07850 0.00743 0.000001000.00000 70 D24 -0.07571 0.02066 0.000001000.00000 71 D25 -0.03425 0.00572 0.000001000.00000 72 D26 -0.07818 0.00151 0.000001000.00000 73 D27 -0.07539 0.01474 0.000001000.00000 74 D28 -0.04230 -0.00885 0.000001000.00000 75 D29 -0.03306 0.01176 0.000001000.00000 76 D30 -0.06694 -0.02297 0.000001000.00000 77 D31 -0.05771 -0.00236 0.000001000.00000 78 D32 0.04947 0.00504 0.000001000.00000 79 D33 0.05006 -0.02214 0.000001000.00000 80 D34 0.06852 0.16252 0.000001000.00000 81 D35 0.07405 0.01850 0.000001000.00000 82 D36 0.07465 -0.00868 0.000001000.00000 83 D37 0.09311 0.17598 0.000001000.00000 84 D38 -0.04626 -0.02032 0.000001000.00000 85 D39 -0.05284 -0.16695 0.000001000.00000 86 D40 -0.02016 0.00708 0.000001000.00000 87 D41 -0.03719 -0.00206 0.000001000.00000 88 D42 -0.04377 -0.14870 0.000001000.00000 89 D43 -0.01110 0.02534 0.000001000.00000 RFO step: Lambda0=2.828316952D-07 Lambda=-8.30355520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08354477 RMS(Int)= 0.00371333 Iteration 2 RMS(Cart)= 0.00462124 RMS(Int)= 0.00116118 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00116118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 0.00008 0.00000 0.00134 0.00134 2.03015 R2 2.02380 -0.00002 0.00000 -0.00069 -0.00069 2.02311 R3 2.59846 0.00063 0.00000 0.00778 0.00711 2.60557 R4 4.16201 0.00008 0.00000 0.02584 0.02573 4.18775 R5 2.02325 0.00003 0.00000 0.00067 0.00067 2.02392 R6 2.02928 0.00003 0.00000 -0.00005 -0.00005 2.02923 R7 4.18804 0.00038 0.00000 -0.01787 -0.01819 4.16985 R8 2.03074 -0.00004 0.00000 -0.00114 -0.00114 2.02960 R9 2.63439 0.00051 0.00000 0.00503 0.00570 2.64009 R10 2.59035 -0.00106 0.00000 -0.01334 -0.01319 2.57717 R11 2.03038 0.00002 0.00000 0.00005 0.00005 2.03043 R12 2.58416 0.00247 0.00000 0.03196 0.03250 2.61666 R13 2.03004 0.00005 0.00000 0.00018 0.00018 2.03022 R14 2.02398 -0.00019 0.00000 -0.00312 -0.00312 2.02087 R15 2.02373 -0.00007 0.00000 -0.00121 -0.00121 2.02253 R16 2.02989 0.00017 0.00000 0.00155 0.00155 2.03144 A1 2.00986 -0.00001 0.00000 -0.00187 -0.00195 2.00791 A2 2.09179 0.00017 0.00000 -0.00557 -0.00558 2.08621 A3 1.57441 -0.00023 0.00000 0.02588 0.02810 1.60252 A4 2.09274 -0.00015 0.00000 0.00227 0.00286 2.09560 A5 1.61962 0.00016 0.00000 -0.02866 -0.02645 1.59317 A6 1.90046 0.00006 0.00000 0.01378 0.00839 1.90884 A7 2.09885 0.00014 0.00000 -0.00805 -0.00774 2.09111 A8 2.08540 -0.00014 0.00000 0.00535 0.00561 2.09101 A9 1.90782 0.00006 0.00000 -0.00367 -0.00927 1.89855 A10 2.01048 -0.00001 0.00000 0.00010 0.00009 2.01057 A11 1.58305 -0.00019 0.00000 0.03730 0.03971 1.62276 A12 1.60263 0.00014 0.00000 -0.02744 -0.02520 1.57743 A13 2.06079 0.00033 0.00000 0.01536 0.01559 2.07637 A14 2.07503 -0.00028 0.00000 -0.00178 -0.00135 2.07368 A15 2.12431 -0.00006 0.00000 -0.01178 -0.01262 2.11169 A16 2.06415 -0.00006 0.00000 0.00038 0.00019 2.06434 A17 2.11818 0.00009 0.00000 0.00892 0.00828 2.12646 A18 2.07613 0.00000 0.00000 -0.00108 -0.00110 2.07503 A19 1.78233 0.00018 0.00000 -0.01521 -0.01772 1.76461 A20 1.80383 0.00005 0.00000 0.00447 0.00621 1.81005 A21 1.48976 -0.00003 0.00000 0.02158 0.02160 1.51136 A22 2.09043 -0.00021 0.00000 0.00244 0.00295 2.09337 A23 2.11387 -0.00001 0.00000 -0.01529 -0.01531 2.09855 A24 1.99991 0.00015 0.00000 0.00872 0.00849 2.00839 A25 1.76712 -0.00046 0.00000 0.01009 0.00790 1.77502 A26 1.50629 0.00016 0.00000 -0.01373 -0.01370 1.49259 A27 1.80423 0.00016 0.00000 0.00487 0.00647 1.81070 A28 2.10888 -0.00018 0.00000 -0.00078 -0.00066 2.10822 A29 2.09456 0.00028 0.00000 -0.00327 -0.00305 2.09151 A30 2.00039 -0.00004 0.00000 0.00323 0.00316 2.00355 D1 2.63397 0.00014 0.00000 0.09063 0.09203 2.72600 D2 -0.04727 0.00017 0.00000 0.09695 0.09695 0.04968 D3 -1.85721 0.00002 0.00000 0.13110 0.13182 -1.72539 D4 -0.04631 0.00013 0.00000 0.10376 0.10383 0.05752 D5 -2.72755 0.00016 0.00000 0.11008 0.10875 -2.61880 D6 1.74570 0.00001 0.00000 0.14423 0.14362 1.88931 D7 -1.87629 -0.00004 0.00000 0.12927 0.12997 -1.74631 D8 1.72565 -0.00001 0.00000 0.13558 0.13490 1.86055 D9 -0.08428 -0.00016 0.00000 0.16974 0.16976 0.08548 D10 3.08248 -0.00024 0.00000 -0.14893 -0.14866 2.93382 D11 0.97560 -0.00007 0.00000 -0.14592 -0.14563 0.82997 D12 -1.02165 -0.00007 0.00000 -0.14624 -0.14590 -1.16755 D13 -1.19009 -0.00026 0.00000 -0.15013 -0.15024 -1.34033 D14 2.98622 -0.00009 0.00000 -0.14712 -0.14721 2.83901 D15 0.98897 -0.00009 0.00000 -0.14744 -0.14748 0.84149 D16 0.95625 -0.00034 0.00000 -0.15639 -0.15641 0.79984 D17 -1.15063 -0.00017 0.00000 -0.15337 -0.15338 -1.30401 D18 3.13531 -0.00017 0.00000 -0.15369 -0.15365 2.98165 D19 -0.80187 -0.00042 0.00000 -0.16819 -0.16790 -0.96977 D20 -2.98278 -0.00028 0.00000 -0.16614 -0.16603 3.13438 D21 1.30743 -0.00043 0.00000 -0.18001 -0.17999 1.12744 D22 1.33725 -0.00033 0.00000 -0.16201 -0.16162 1.17563 D23 -0.84366 -0.00019 0.00000 -0.15996 -0.15976 -1.00341 D24 -2.83664 -0.00034 0.00000 -0.17383 -0.17371 -3.01035 D25 -2.93475 -0.00034 0.00000 -0.16116 -0.16121 -3.09596 D26 1.16753 -0.00020 0.00000 -0.15911 -0.15934 1.00819 D27 -0.82545 -0.00035 0.00000 -0.17298 -0.17330 -0.99875 D28 -0.00287 -0.00014 0.00000 -0.01215 -0.01218 -0.01505 D29 2.89910 -0.00001 0.00000 0.02684 0.02604 2.92514 D30 -2.91274 -0.00007 0.00000 -0.02101 -0.02027 -2.93301 D31 -0.01078 0.00006 0.00000 0.01799 0.01796 0.00718 D32 -1.89685 0.00003 0.00000 0.02206 0.02113 -1.87571 D33 0.07998 0.00011 0.00000 0.01793 0.01763 0.09761 D34 2.78262 -0.00005 0.00000 0.00924 0.00970 2.79232 D35 1.01120 0.00004 0.00000 0.03317 0.03138 1.04258 D36 2.98802 0.00012 0.00000 0.02904 0.02788 3.01590 D37 -0.59252 -0.00004 0.00000 0.02034 0.01995 -0.57257 D38 -1.03366 -0.00003 0.00000 0.01808 0.01975 -1.01391 D39 0.57931 -0.00016 0.00000 0.00773 0.00813 0.58744 D40 -3.00208 -0.00003 0.00000 0.00636 0.00749 -2.99459 D41 1.86671 0.00009 0.00000 0.05754 0.05839 1.92510 D42 -2.80351 -0.00004 0.00000 0.04719 0.04677 -2.75674 D43 -0.10171 0.00010 0.00000 0.04582 0.04612 -0.05559 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.305396 0.001800 NO RMS Displacement 0.083477 0.001200 NO Predicted change in Energy=-6.677885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.244537 0.858901 1.920460 2 1 0 3.026447 0.122925 1.887361 3 1 0 2.578581 1.875946 1.906894 4 6 0 1.032480 0.537432 2.493773 5 1 0 0.402546 1.313782 2.877865 6 1 0 0.893841 -0.428001 2.943012 7 6 0 -0.339244 1.133361 0.116519 8 1 0 -1.175123 1.807753 0.121078 9 6 0 0.861830 1.548398 -0.463986 10 1 0 0.903801 2.529033 -0.901074 11 6 0 -0.393684 0.013865 0.893473 12 1 0 -1.295811 -0.226569 1.425053 13 1 0 0.244628 -0.818291 0.684463 14 6 0 2.040742 0.844215 -0.286160 15 1 0 2.033513 -0.222096 -0.194419 16 1 0 2.969738 1.260727 -0.631252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074309 0.000000 3 H 1.070584 1.809433 0.000000 4 C 1.378808 2.124960 2.127551 0.000000 5 H 2.125199 3.046981 2.448252 1.071010 0.000000 6 H 2.127465 2.442525 3.036455 1.073823 1.810918 7 C 3.163140 3.935065 3.502939 2.808576 2.864932 8 H 3.978966 4.859176 4.157413 3.480935 3.214486 9 C 2.841279 3.499481 2.945436 3.130418 3.381413 10 H 3.542311 4.250923 3.334081 3.938023 4.001059 11 C 2.954488 3.563285 3.650853 2.206587 2.502315 12 H 3.736006 4.360939 4.434372 2.673350 2.714362 13 H 2.887958 3.173542 3.768367 2.394223 3.062954 14 C 2.216060 2.493204 2.482585 2.973001 3.593777 15 H 2.384491 2.332116 3.019006 2.967377 3.802355 16 H 2.683024 2.764275 2.640774 3.747253 4.348240 6 7 8 9 10 6 H 0.000000 7 C 3.456503 0.000000 8 H 4.152411 1.074020 0.000000 9 C 3.938885 1.397076 2.135121 0.000000 10 H 4.849861 2.128041 2.426307 1.074455 0.000000 11 C 2.460401 1.363779 2.103634 2.402874 3.351110 12 H 2.671956 2.115820 2.419377 3.372594 4.224039 13 H 2.382194 2.114808 3.037960 2.702053 3.762050 14 C 3.655334 2.431067 3.381720 1.384676 2.123526 15 H 3.344357 2.750258 3.809878 2.140130 3.056849 16 H 4.465032 3.394811 4.247953 2.134012 2.439159 11 12 13 14 15 11 C 0.000000 12 H 1.074346 0.000000 13 H 1.069397 1.808745 0.000000 14 C 2.829743 3.899668 2.632881 0.000000 15 H 2.670294 3.702311 2.080382 1.070275 0.000000 16 H 3.897699 4.963401 3.671464 1.074990 1.807237 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 1.558274 -0.652351 -0.200140 2 1 0 2.069102 -1.125220 0.618144 3 1 0 1.508232 -1.231973 -1.098852 4 6 0 1.501534 0.723916 -0.261639 5 1 0 1.354197 1.209122 -1.205001 6 1 0 2.005836 1.312656 0.481436 7 6 0 -1.306716 0.685829 -0.281126 8 1 0 -1.856096 1.209751 -1.040868 9 6 0 -1.280403 -0.710764 -0.306738 10 1 0 -1.825770 -1.216010 -1.082466 11 6 0 -0.453112 1.389745 0.516217 12 1 0 -0.406730 2.460281 0.438623 13 1 0 -0.142776 0.989789 1.458203 14 6 0 -0.400132 -1.439208 0.475450 15 1 0 -0.111184 -1.090312 1.445125 16 1 0 -0.311481 -2.501092 0.333512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4304256 3.6167142 2.3498061 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 227.2545670296 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.004353 0.000220 -0.010340 Ang= -1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.602636173 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 -0.001238828 -0.000245683 0.000065081 2 1 -0.000101582 0.000297888 0.000497109 3 1 -0.000510350 0.000339587 -0.000769674 4 6 0.001248691 -0.000840417 -0.001532576 5 1 0.000143352 -0.000183661 0.000304070 6 1 -0.000158401 -0.000131511 -0.000524099 7 6 0.005130752 0.004923170 -0.004801945 8 1 0.000758095 0.001225205 -0.000736730 9 6 0.007129147 -0.006189928 -0.001045202 10 1 0.000838273 0.000476283 0.001360281 11 6 -0.000568146 -0.004419831 0.004608672 12 1 0.000425637 -0.000477571 0.000420725 13 1 0.000100490 -0.001573169 0.001128321 14 6 -0.012061229 0.007298127 0.001190026 15 1 -0.000274306 -0.000324411 0.000063664 16 1 -0.000861595 -0.000174078 -0.000227723 ------------------------------------------------------------------- Cartesian Forces: Max 0.012061229 RMS 0.002971555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012941639 RMS 0.001838506 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 23 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08396 0.00187 0.01164 0.01867 0.02140 Eigenvalues --- 0.02650 0.03090 0.03321 0.04018 0.04518 Eigenvalues --- 0.04553 0.05225 0.06109 0.06545 0.07643 Eigenvalues --- 0.08148 0.08249 0.08630 0.08941 0.09060 Eigenvalues --- 0.09870 0.11060 0.12004 0.15699 0.16295 Eigenvalues --- 0.19940 0.20349 0.21023 0.36907 0.37191 Eigenvalues --- 0.37213 0.37222 0.37225 0.37230 0.37231 Eigenvalues --- 0.37232 0.37250 0.37286 0.37875 0.42024 Eigenvalues --- 0.43762 0.525051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D37 1 0.59170 0.55015 0.17724 -0.17460 0.17210 D39 D34 D42 R3 R10 1 -0.16834 0.16059 -0.15329 -0.15071 -0.13932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00068 -0.00203 -0.00117 -0.08396 2 R2 0.00009 -0.00223 -0.00061 0.00187 3 R3 -0.02232 -0.15071 0.00057 0.01164 4 R4 -0.31291 0.55015 0.00064 0.01867 5 R5 0.00016 -0.00344 0.00128 0.02140 6 R6 0.00060 -0.00150 0.00008 0.02650 7 R7 -0.28504 0.59170 -0.00028 0.03090 8 R8 0.00063 0.00147 0.00086 0.03321 9 R9 -0.01850 0.12757 -0.00020 0.04018 10 R10 0.04417 -0.13932 -0.00066 0.04518 11 R11 0.00070 -0.00072 -0.00051 0.04553 12 R12 0.07433 -0.10329 0.00020 0.05225 13 R13 0.00068 -0.00394 0.00022 0.06109 14 R14 -0.00009 -0.00657 -0.00067 0.06545 15 R15 0.00004 -0.00931 -0.00029 0.07643 16 R16 0.00078 0.00125 -0.00004 0.08148 17 A1 0.00130 -0.00004 0.00085 0.08249 18 A2 0.03096 0.04142 0.00001 0.08630 19 A3 0.00741 -0.09147 -0.00010 0.08941 20 A4 -0.01148 0.02903 -0.00171 0.09060 21 A5 -0.04978 -0.06186 0.00038 0.09870 22 A6 -0.00458 -0.00739 0.00059 0.11060 23 A7 -0.03427 0.03446 -0.00010 0.12004 24 A8 0.05543 0.04187 -0.00112 0.15699 25 A9 -0.00201 -0.01324 0.00111 0.16295 26 A10 0.00012 0.00000 0.00201 0.19940 27 A11 -0.00711 -0.07819 0.00254 0.20349 28 A12 -0.03892 -0.08476 -0.00106 0.21023 29 A13 0.04420 -0.01870 0.00793 0.36907 30 A14 0.04400 -0.00935 0.00049 0.37191 31 A15 -0.08678 0.03079 -0.00038 0.37213 32 A16 0.02715 -0.02334 -0.00003 0.37222 33 A17 -0.05564 0.03199 0.00019 0.37225 34 A18 0.02816 -0.00555 -0.00010 0.37230 35 A19 -0.01777 -0.02758 0.00025 0.37231 36 A20 -0.01706 -0.01331 -0.00014 0.37232 37 A21 -0.02287 -0.12590 0.00032 0.37250 38 A22 0.05562 0.01775 -0.00116 0.37286 39 A23 -0.03392 0.03883 0.01152 0.37875 40 A24 -0.00074 0.01421 -0.00734 0.42024 41 A25 -0.03943 -0.03079 0.00374 0.43762 42 A26 -0.00877 -0.11366 -0.00331 0.52505 43 A27 -0.01391 -0.01450 0.000001000.00000 44 A28 0.00418 0.03537 0.000001000.00000 45 A29 0.02883 0.02429 0.000001000.00000 46 A30 -0.00742 0.00634 0.000001000.00000 47 D1 -0.10410 0.17724 0.000001000.00000 48 D2 -0.15560 -0.00733 0.000001000.00000 49 D3 -0.13173 0.08720 0.000001000.00000 50 D4 -0.15387 0.00997 0.000001000.00000 51 D5 -0.20537 -0.17460 0.000001000.00000 52 D6 -0.18150 -0.08007 0.000001000.00000 53 D7 -0.08238 0.07836 0.000001000.00000 54 D8 -0.13388 -0.10621 0.000001000.00000 55 D9 -0.11001 -0.01168 0.000001000.00000 56 D10 0.22647 -0.01057 0.000001000.00000 57 D11 0.22514 -0.02367 0.000001000.00000 58 D12 0.23517 -0.00334 0.000001000.00000 59 D13 0.22580 -0.01705 0.000001000.00000 60 D14 0.22447 -0.03015 0.000001000.00000 61 D15 0.23450 -0.00982 0.000001000.00000 62 D16 0.19065 -0.01398 0.000001000.00000 63 D17 0.18931 -0.02709 0.000001000.00000 64 D18 0.19935 -0.00676 0.000001000.00000 65 D19 -0.02443 0.01347 0.000001000.00000 66 D20 -0.07134 0.01122 0.000001000.00000 67 D21 -0.06423 0.02761 0.000001000.00000 68 D22 -0.06558 0.01310 0.000001000.00000 69 D23 -0.11249 0.01086 0.000001000.00000 70 D24 -0.10538 0.02724 0.000001000.00000 71 D25 -0.06804 0.00547 0.000001000.00000 72 D26 -0.11495 0.00322 0.000001000.00000 73 D27 -0.10785 0.01961 0.000001000.00000 74 D28 -0.03998 -0.00908 0.000001000.00000 75 D29 -0.03830 0.00782 0.000001000.00000 76 D30 -0.05323 -0.02178 0.000001000.00000 77 D31 -0.05155 -0.00489 0.000001000.00000 78 D32 0.07832 0.00450 0.000001000.00000 79 D33 0.07003 -0.02346 0.000001000.00000 80 D34 0.12334 0.16059 0.000001000.00000 81 D35 0.09161 0.01601 0.000001000.00000 82 D36 0.08331 -0.01196 0.000001000.00000 83 D37 0.13663 0.17210 0.000001000.00000 84 D38 -0.06476 -0.02299 0.000001000.00000 85 D39 -0.09798 -0.16834 0.000001000.00000 86 D40 -0.03290 0.00557 0.000001000.00000 87 D41 -0.06326 -0.00795 0.000001000.00000 88 D42 -0.09648 -0.15329 0.000001000.00000 89 D43 -0.03141 0.02062 0.000001000.00000 RFO step: Lambda0=1.636963269D-05 Lambda=-1.11589641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371168 RMS(Int)= 0.00028895 Iteration 2 RMS(Cart)= 0.00034675 RMS(Int)= 0.00007032 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00029 0.00000 -0.00101 -0.00101 2.02914 R2 2.02311 0.00017 0.00000 0.00043 0.00043 2.02354 R3 2.60557 -0.00237 0.00000 -0.00700 -0.00701 2.59856 R4 4.18775 -0.00055 0.00000 0.00070 0.00070 4.18845 R5 2.02392 -0.00011 0.00000 -0.00027 -0.00027 2.02364 R6 2.02923 -0.00008 0.00000 -0.00024 -0.00024 2.02900 R7 4.16985 -0.00191 0.00000 -0.00035 -0.00036 4.16949 R8 2.02960 0.00018 0.00000 0.00077 0.00077 2.03038 R9 2.64009 -0.00393 0.00000 -0.00522 -0.00520 2.63489 R10 2.57717 0.00757 0.00000 0.01649 0.01646 2.59363 R11 2.03043 -0.00009 0.00000 0.00000 0.00000 2.03043 R12 2.61666 -0.01294 0.00000 -0.03473 -0.03469 2.58197 R13 2.03022 -0.00004 0.00000 -0.00018 -0.00018 2.03004 R14 2.02087 0.00106 0.00000 0.00279 0.00279 2.02366 R15 2.02253 0.00033 0.00000 0.00077 0.00077 2.02329 R16 2.03144 -0.00074 0.00000 -0.00169 -0.00169 2.02975 A1 2.00791 0.00011 0.00000 0.00206 0.00203 2.00993 A2 2.08621 -0.00071 0.00000 0.00517 0.00514 2.09135 A3 1.60252 0.00120 0.00000 -0.00447 -0.00432 1.59819 A4 2.09560 0.00067 0.00000 -0.00309 -0.00305 2.09255 A5 1.59317 -0.00126 0.00000 -0.00232 -0.00225 1.59093 A6 1.90884 -0.00006 0.00000 -0.00215 -0.00242 1.90643 A7 2.09111 -0.00082 0.00000 -0.00327 -0.00326 2.08785 A8 2.09101 0.00105 0.00000 0.00515 0.00515 2.09616 A9 1.89855 -0.00103 0.00000 0.00330 0.00299 1.90154 A10 2.01057 -0.00007 0.00000 -0.00069 -0.00069 2.00989 A11 1.62276 0.00139 0.00000 -0.01206 -0.01193 1.61083 A12 1.57743 -0.00065 0.00000 0.00589 0.00595 1.58338 A13 2.07637 -0.00172 0.00000 -0.01307 -0.01306 2.06331 A14 2.07368 0.00128 0.00000 0.00328 0.00329 2.07697 A15 2.11169 0.00042 0.00000 0.00763 0.00756 2.11925 A16 2.06434 0.00072 0.00000 0.00145 0.00129 2.06563 A17 2.12646 -0.00047 0.00000 -0.00621 -0.00632 2.12015 A18 2.07503 -0.00037 0.00000 -0.00036 -0.00050 2.07453 A19 1.76461 -0.00113 0.00000 0.00235 0.00220 1.76680 A20 1.81005 -0.00019 0.00000 -0.00416 -0.00406 1.80599 A21 1.51136 0.00032 0.00000 -0.00822 -0.00821 1.50315 A22 2.09337 0.00129 0.00000 0.00483 0.00485 2.09822 A23 2.09855 -0.00013 0.00000 0.00794 0.00792 2.10647 A24 2.00839 -0.00077 0.00000 -0.00883 -0.00888 1.99951 A25 1.77502 0.00252 0.00000 0.00208 0.00197 1.77699 A26 1.49259 -0.00079 0.00000 0.00144 0.00141 1.49400 A27 1.81070 -0.00071 0.00000 -0.00312 -0.00302 1.80768 A28 2.10822 0.00067 0.00000 0.00020 0.00023 2.10845 A29 2.09151 -0.00139 0.00000 0.00218 0.00216 2.09367 A30 2.00355 0.00031 0.00000 -0.00274 -0.00274 2.00081 D1 2.72600 0.00006 0.00000 -0.02004 -0.01997 2.70603 D2 0.04968 -0.00031 0.00000 -0.02273 -0.02272 0.02696 D3 -1.72539 0.00069 0.00000 -0.03461 -0.03455 -1.75994 D4 0.05752 -0.00012 0.00000 -0.03041 -0.03041 0.02711 D5 -2.61880 -0.00049 0.00000 -0.03310 -0.03316 -2.65196 D6 1.88931 0.00050 0.00000 -0.04499 -0.04499 1.84432 D7 -1.74631 0.00116 0.00000 -0.02450 -0.02445 -1.77076 D8 1.86055 0.00080 0.00000 -0.02719 -0.02720 1.83335 D9 0.08548 0.00179 0.00000 -0.03907 -0.03903 0.04645 D10 2.93382 0.00085 0.00000 0.04683 0.04686 2.98068 D11 0.82997 0.00024 0.00000 0.04628 0.04629 0.87626 D12 -1.16755 0.00012 0.00000 0.04884 0.04886 -1.11869 D13 -1.34033 0.00095 0.00000 0.04860 0.04863 -1.29169 D14 2.83901 0.00034 0.00000 0.04806 0.04806 2.88707 D15 0.84149 0.00022 0.00000 0.05062 0.05063 0.89212 D16 0.79984 0.00112 0.00000 0.04369 0.04375 0.84359 D17 -1.30401 0.00051 0.00000 0.04315 0.04318 -1.26083 D18 2.98165 0.00039 0.00000 0.04571 0.04575 3.02740 D19 -0.96977 0.00147 0.00000 0.04604 0.04605 -0.92372 D20 3.13438 0.00061 0.00000 0.04138 0.04139 -3.10741 D21 1.12744 0.00134 0.00000 0.05266 0.05265 1.18009 D22 1.17563 0.00089 0.00000 0.03810 0.03812 1.21375 D23 -1.00341 0.00003 0.00000 0.03344 0.03346 -0.96995 D24 -3.01035 0.00076 0.00000 0.04472 0.04472 -2.96563 D25 -3.09596 0.00082 0.00000 0.03738 0.03738 -3.05858 D26 1.00819 -0.00004 0.00000 0.03272 0.03272 1.04090 D27 -0.99875 0.00070 0.00000 0.04400 0.04398 -0.95478 D28 -0.01505 0.00080 0.00000 0.01778 0.01782 0.00277 D29 2.92514 0.00008 0.00000 -0.01161 -0.01163 2.91351 D30 -2.93301 0.00070 0.00000 0.02851 0.02856 -2.90446 D31 0.00718 -0.00002 0.00000 -0.00088 -0.00089 0.00629 D32 -1.87571 0.00044 0.00000 0.00443 0.00439 -1.87133 D33 0.09761 -0.00001 0.00000 0.00314 0.00314 0.10075 D34 2.79232 0.00077 0.00000 0.01097 0.01102 2.80334 D35 1.04258 0.00016 0.00000 -0.00834 -0.00847 1.03411 D36 3.01590 -0.00029 0.00000 -0.00962 -0.00972 3.00619 D37 -0.57257 0.00049 0.00000 -0.00180 -0.00183 -0.57441 D38 -1.01391 -0.00001 0.00000 -0.00789 -0.00777 -1.02167 D39 0.58744 0.00072 0.00000 -0.00488 -0.00485 0.58259 D40 -2.99459 -0.00026 0.00000 -0.00651 -0.00644 -3.00103 D41 1.92510 -0.00061 0.00000 -0.03725 -0.03717 1.88793 D42 -2.75674 0.00012 0.00000 -0.03424 -0.03425 -2.79099 D43 -0.05559 -0.00086 0.00000 -0.03588 -0.03584 -0.09143 Item Value Threshold Converged? Maximum Force 0.012942 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.087162 0.001800 NO RMS Displacement 0.023722 0.001200 NO Predicted change in Energy=-5.794708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236854 0.875146 1.919129 2 1 0 3.043699 0.167461 1.884806 3 1 0 2.532457 1.904082 1.895650 4 6 0 1.038843 0.519165 2.492658 5 1 0 0.396397 1.277810 2.890749 6 1 0 0.918350 -0.455222 2.927260 7 6 0 -0.327151 1.137249 0.108654 8 1 0 -1.148927 1.829396 0.112654 9 6 0 0.873945 1.543215 -0.471600 10 1 0 0.930604 2.531745 -0.888798 11 6 0 -0.398241 0.015344 0.896054 12 1 0 -1.300199 -0.211685 1.433591 13 1 0 0.227874 -0.830913 0.699575 14 6 0 2.029551 0.837928 -0.287272 15 1 0 2.011178 -0.227703 -0.185056 16 1 0 2.963589 1.238364 -0.634995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073777 0.000000 3 H 1.070813 1.810342 0.000000 4 C 1.375096 2.124295 2.122568 0.000000 5 H 2.119779 3.041875 2.438275 1.070866 0.000000 6 H 2.127125 2.447765 3.039058 1.073698 1.810295 7 C 3.149704 3.931646 3.458141 2.816282 2.878077 8 H 3.954422 4.845685 4.091117 3.488189 3.226466 9 C 2.831859 3.486142 2.912861 3.140494 3.406447 10 H 3.512130 4.212824 3.273079 3.936552 4.017798 11 C 2.954601 3.584372 3.627053 2.206398 2.490799 12 H 3.731982 4.383697 4.402183 2.669622 2.687069 13 H 2.904127 3.214093 3.771193 2.386531 3.045711 14 C 2.216431 2.489166 2.480876 2.968355 3.600070 15 H 2.386378 2.346612 3.024166 2.945064 3.786114 16 H 2.680228 2.739097 2.652022 3.742207 4.361525 6 7 8 9 10 6 H 0.000000 7 C 3.468685 0.000000 8 H 4.173143 1.074430 0.000000 9 C 3.943092 1.394323 2.124916 0.000000 10 H 4.846073 2.126376 2.412602 1.074455 0.000000 11 C 2.465896 1.372488 2.113772 2.413157 3.359136 12 H 2.685576 2.126477 2.435933 3.381765 4.230411 13 H 2.362305 2.128592 3.052426 2.724986 3.784736 14 C 3.638712 2.408401 3.353457 1.366320 2.106782 15 H 3.306441 2.723443 3.782400 2.124043 3.045890 16 H 4.443073 3.375235 4.221503 2.118075 2.422865 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.070876 1.804780 0.000000 14 C 2.823310 3.892338 2.646685 0.000000 15 H 2.652012 3.685850 2.080050 1.070681 0.000000 16 H 3.891246 4.955964 3.680642 1.074098 1.805239 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 1.527387 -0.705036 -0.212474 2 1 0 2.025271 -1.221213 0.586694 3 1 0 1.428752 -1.261398 -1.122075 4 6 0 1.533114 0.669613 -0.247087 5 1 0 1.413585 1.176069 -1.183019 6 1 0 2.054990 1.225142 0.509128 7 6 0 -1.282502 0.716094 -0.286988 8 1 0 -1.810117 1.237329 -1.064379 9 6 0 -1.303094 -0.678044 -0.296561 10 1 0 -1.842933 -1.174990 -1.081464 11 6 0 -0.403708 1.413348 0.503761 12 1 0 -0.317329 2.479648 0.405994 13 1 0 -0.100396 1.027562 1.455573 14 6 0 -0.454719 -1.409445 0.485833 15 1 0 -0.150893 -1.051862 1.448216 16 1 0 -0.399800 -2.475472 0.366428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476670 3.6221866 2.3555997 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 227.5822977713 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.003002 0.000234 0.017282 Ang= 2.01 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=4724168. 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) = -231.603132676 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.000563704 0.000385480 0.000583182 2 1 -0.000005927 -0.000037618 -0.000006019 3 1 -0.000039777 -0.000028863 -0.000372463 4 6 -0.000067322 0.000364486 0.000198056 5 1 -0.000229385 -0.000303683 0.000343758 6 1 0.000151857 -0.000211640 -0.000520939 7 6 -0.001088047 -0.002005837 0.001547529 8 1 -0.000215760 -0.000252970 0.000094202 9 6 -0.001879777 0.001501621 -0.000263931 10 1 -0.000328461 0.000098753 0.000063087 11 6 0.000321432 0.002043804 -0.001785637 12 1 -0.000138957 0.000549694 -0.000073636 13 1 -0.000125275 -0.000017661 0.000049963 14 6 0.002696510 -0.002001984 -0.000240675 15 1 0.000141135 -0.000080496 0.000206036 16 1 0.000244050 -0.000003085 0.000177487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696510 RMS 0.000850740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305233 RMS 0.000512406 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 23 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08437 -0.00263 0.01307 0.01868 0.02127 Eigenvalues --- 0.02668 0.03067 0.03381 0.04007 0.04517 Eigenvalues --- 0.04568 0.05258 0.06102 0.06559 0.07657 Eigenvalues --- 0.08177 0.08247 0.08635 0.08941 0.09097 Eigenvalues --- 0.09864 0.11073 0.12008 0.15638 0.16251 Eigenvalues --- 0.19966 0.20488 0.20985 0.37119 0.37192 Eigenvalues --- 0.37215 0.37223 0.37225 0.37230 0.37231 Eigenvalues --- 0.37232 0.37250 0.37310 0.38886 0.42255 Eigenvalues --- 0.43840 0.528651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D37 1 0.59325 0.54827 -0.17593 0.17437 0.17269 D39 D34 D42 R3 R10 1 -0.17087 0.16406 -0.15825 -0.15028 -0.14220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00048 -0.00217 0.00051 -0.08437 2 R2 0.00010 -0.00215 -0.00068 -0.00263 3 R3 -0.01820 -0.15028 0.00040 0.01307 4 R4 -0.32280 0.54827 0.00004 0.01868 5 R5 0.00011 -0.00333 0.00016 0.02127 6 R6 0.00047 -0.00170 -0.00006 0.02668 7 R7 -0.29359 0.59325 0.00004 0.03067 8 R8 0.00056 0.00152 -0.00022 0.03381 9 R9 -0.01872 0.12778 -0.00014 0.04007 10 R10 0.04798 -0.14220 0.00004 0.04517 11 R11 0.00057 -0.00062 0.00009 0.04568 12 R12 0.07494 -0.10002 -0.00024 0.05258 13 R13 0.00054 -0.00406 -0.00006 0.06102 14 R14 0.00011 -0.00636 0.00024 0.06559 15 R15 0.00009 -0.00899 0.00016 0.07657 16 R16 0.00052 0.00121 -0.00006 0.08177 17 A1 0.00148 -0.00057 -0.00010 0.08247 18 A2 0.02845 0.04323 0.00000 0.08635 19 A3 0.01272 -0.08903 -0.00017 0.08941 20 A4 -0.01316 0.02580 0.00017 0.09097 21 A5 -0.04612 -0.06164 -0.00005 0.09864 22 A6 -0.00528 -0.00879 -0.00023 0.11073 23 A7 -0.03677 0.03137 -0.00022 0.12008 24 A8 0.05382 0.04428 0.00039 0.15638 25 A9 -0.00151 -0.01268 0.00002 0.16251 26 A10 0.00021 -0.00032 -0.00013 0.19966 27 A11 -0.00302 -0.08043 -0.00081 0.20488 28 A12 -0.03495 -0.08199 0.00009 0.20985 29 A13 0.04308 -0.01826 -0.00106 0.37119 30 A14 0.04398 -0.00927 0.00001 0.37192 31 A15 -0.08511 0.02982 0.00016 0.37215 32 A16 0.02649 -0.02398 -0.00009 0.37223 33 A17 -0.05434 0.03153 0.00002 0.37225 34 A18 0.02750 -0.00436 0.00000 0.37230 35 A19 -0.01432 -0.02735 -0.00008 0.37231 36 A20 -0.01651 -0.01292 0.00004 0.37232 37 A21 -0.01780 -0.12557 0.00005 0.37250 38 A22 0.05371 0.01827 0.00050 0.37310 39 A23 -0.03542 0.03752 -0.00373 0.38886 40 A24 -0.00168 0.01286 0.00177 0.42255 41 A25 -0.03899 -0.03164 -0.00147 0.43840 42 A26 -0.00214 -0.11312 0.00075 0.52865 43 A27 -0.01172 -0.01400 0.000001000.00000 44 A28 0.00345 0.03431 0.000001000.00000 45 A29 0.02618 0.02610 0.000001000.00000 46 A30 -0.00768 0.00547 0.000001000.00000 47 D1 -0.12004 0.17437 0.000001000.00000 48 D2 -0.16207 -0.00923 0.000001000.00000 49 D3 -0.14312 0.08063 0.000001000.00000 50 D4 -0.16133 0.00767 0.000001000.00000 51 D5 -0.20336 -0.17593 0.000001000.00000 52 D6 -0.18440 -0.08606 0.000001000.00000 53 D7 -0.09351 0.07817 0.000001000.00000 54 D8 -0.13555 -0.10543 0.000001000.00000 55 D9 -0.11659 -0.01556 0.000001000.00000 56 D10 0.22847 -0.00081 0.000001000.00000 57 D11 0.22670 -0.01245 0.000001000.00000 58 D12 0.23539 0.00830 0.000001000.00000 59 D13 0.22857 -0.00696 0.000001000.00000 60 D14 0.22680 -0.01861 0.000001000.00000 61 D15 0.23548 0.00214 0.000001000.00000 62 D16 0.19334 -0.00731 0.000001000.00000 63 D17 0.19157 -0.01895 0.000001000.00000 64 D18 0.20026 0.00180 0.000001000.00000 65 D19 -0.01326 0.01746 0.000001000.00000 66 D20 -0.05976 0.01437 0.000001000.00000 67 D21 -0.05334 0.03076 0.000001000.00000 68 D22 -0.05505 0.01351 0.000001000.00000 69 D23 -0.10156 0.01042 0.000001000.00000 70 D24 -0.09513 0.02680 0.000001000.00000 71 D25 -0.05669 0.00644 0.000001000.00000 72 D26 -0.10320 0.00335 0.000001000.00000 73 D27 -0.09677 0.01973 0.000001000.00000 74 D28 -0.03938 -0.00895 0.000001000.00000 75 D29 -0.03710 0.00608 0.000001000.00000 76 D30 -0.05539 -0.01863 0.000001000.00000 77 D31 -0.05311 -0.00359 0.000001000.00000 78 D32 0.07066 0.00726 0.000001000.00000 79 D33 0.06468 -0.01999 0.000001000.00000 80 D34 0.10818 0.16406 0.000001000.00000 81 D35 0.08650 0.01589 0.000001000.00000 82 D36 0.08051 -0.01136 0.000001000.00000 83 D37 0.12402 0.17269 0.000001000.00000 84 D38 -0.05969 -0.02541 0.000001000.00000 85 D39 -0.08498 -0.17087 0.000001000.00000 86 D40 -0.02954 0.00235 0.000001000.00000 87 D41 -0.05760 -0.01279 0.000001000.00000 88 D42 -0.08289 -0.15825 0.000001000.00000 89 D43 -0.02745 0.01498 0.000001000.00000 RFO step: Lambda0=3.135480855D-06 Lambda=-2.80128338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08136220 RMS(Int)= 0.00358642 Iteration 2 RMS(Cart)= 0.00447100 RMS(Int)= 0.00120482 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00120482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 0.00002 0.00000 -0.00036 -0.00036 2.02879 R2 2.02354 -0.00003 0.00000 0.00020 0.00020 2.02375 R3 2.59856 0.00041 0.00000 0.01075 0.00978 2.60834 R4 4.18845 0.00001 0.00000 -0.05265 -0.05301 4.13544 R5 2.02364 0.00005 0.00000 0.00024 0.00024 2.02388 R6 2.02900 -0.00004 0.00000 -0.00007 -0.00007 2.02893 R7 4.16949 0.00039 0.00000 0.00855 0.00831 4.17779 R8 2.03038 0.00000 0.00000 0.00021 0.00021 2.03059 R9 2.63489 0.00069 0.00000 0.00026 0.00121 2.63610 R10 2.59363 -0.00272 0.00000 -0.02551 -0.02485 2.56878 R11 2.03043 0.00005 0.00000 0.00035 0.00035 2.03078 R12 2.58197 0.00331 0.00000 0.03983 0.04015 2.62212 R13 2.03004 -0.00004 0.00000 -0.00030 -0.00030 2.02974 R14 2.02366 -0.00007 0.00000 -0.00003 -0.00003 2.02363 R15 2.02329 0.00010 0.00000 0.00185 0.00185 2.02514 R16 2.02975 0.00015 0.00000 0.00109 0.00109 2.03084 A1 2.00993 -0.00003 0.00000 -0.00017 -0.00025 2.00968 A2 2.09135 0.00015 0.00000 0.00760 0.00795 2.09930 A3 1.59819 -0.00023 0.00000 -0.02427 -0.02179 1.57640 A4 2.09255 -0.00001 0.00000 -0.00704 -0.00670 2.08586 A5 1.59093 0.00030 0.00000 0.03538 0.03779 1.62872 A6 1.90643 -0.00030 0.00000 -0.01125 -0.01711 1.88931 A7 2.08785 0.00037 0.00000 0.01090 0.01123 2.09908 A8 2.09616 -0.00034 0.00000 -0.01284 -0.01265 2.08351 A9 1.90154 0.00037 0.00000 0.01306 0.00727 1.90882 A10 2.00989 -0.00001 0.00000 -0.00012 -0.00003 2.00986 A11 1.61083 -0.00051 0.00000 -0.04205 -0.03949 1.57134 A12 1.58338 0.00006 0.00000 0.03273 0.03514 1.61852 A13 2.06331 0.00034 0.00000 0.00850 0.00857 2.07188 A14 2.07697 -0.00026 0.00000 -0.00291 -0.00262 2.07435 A15 2.11925 -0.00008 0.00000 -0.00564 -0.00613 2.11311 A16 2.06563 -0.00030 0.00000 -0.00592 -0.00564 2.05999 A17 2.12015 -0.00005 0.00000 -0.00717 -0.00811 2.11204 A18 2.07453 0.00035 0.00000 0.00964 0.01001 2.08453 A19 1.76680 0.00049 0.00000 0.02362 0.02171 1.78852 A20 1.80599 -0.00004 0.00000 -0.00069 0.00081 1.80680 A21 1.50315 -0.00023 0.00000 -0.00876 -0.00878 1.49437 A22 2.09822 -0.00045 0.00000 -0.01374 -0.01340 2.08482 A23 2.10647 0.00020 0.00000 0.00399 0.00389 2.11036 A24 1.99951 0.00018 0.00000 0.00393 0.00382 2.00333 A25 1.77699 -0.00043 0.00000 -0.01973 -0.02232 1.75467 A26 1.49400 0.00010 0.00000 0.02101 0.02134 1.51535 A27 1.80768 -0.00007 0.00000 -0.00520 -0.00358 1.80410 A28 2.10845 -0.00010 0.00000 -0.00539 -0.00553 2.10293 A29 2.09367 0.00036 0.00000 0.01006 0.01063 2.10431 A30 2.00081 -0.00010 0.00000 -0.00284 -0.00296 1.99785 D1 2.70603 0.00000 0.00000 -0.10303 -0.10159 2.60444 D2 0.02696 -0.00005 0.00000 -0.09798 -0.09803 -0.07107 D3 -1.75994 -0.00021 0.00000 -0.14152 -0.14072 -1.90065 D4 0.02711 -0.00025 0.00000 -0.10394 -0.10395 -0.07684 D5 -2.65196 -0.00030 0.00000 -0.09889 -0.10039 -2.75236 D6 1.84432 -0.00046 0.00000 -0.14243 -0.14308 1.70125 D7 -1.77076 -0.00042 0.00000 -0.13729 -0.13646 -1.90723 D8 1.83335 -0.00046 0.00000 -0.13225 -0.13291 1.70044 D9 0.04645 -0.00062 0.00000 -0.17579 -0.17559 -0.12914 D10 2.98068 -0.00021 0.00000 0.15236 0.15226 3.13294 D11 0.87626 -0.00011 0.00000 0.15440 0.15472 1.03097 D12 -1.11869 -0.00003 0.00000 0.15262 0.15292 -0.96577 D13 -1.29169 -0.00024 0.00000 0.15274 0.15228 -1.13942 D14 2.88707 -0.00014 0.00000 0.15478 0.15473 3.04180 D15 0.89212 -0.00006 0.00000 0.15300 0.15294 1.04506 D16 0.84359 -0.00020 0.00000 0.15740 0.15664 1.00023 D17 -1.26083 -0.00010 0.00000 0.15944 0.15910 -1.10173 D18 3.02740 -0.00002 0.00000 0.15766 0.15731 -3.09848 D19 -0.92372 -0.00032 0.00000 0.13935 0.13973 -0.78399 D20 -3.10741 -0.00001 0.00000 0.14464 0.14475 -2.96267 D21 1.18009 -0.00014 0.00000 0.14266 0.14282 1.32291 D22 1.21375 -0.00004 0.00000 0.13652 0.13695 1.35069 D23 -0.96995 0.00027 0.00000 0.14181 0.14196 -0.82799 D24 -2.96563 0.00014 0.00000 0.13983 0.14004 -2.82560 D25 -3.05858 -0.00006 0.00000 0.13666 0.13651 -2.92207 D26 1.04090 0.00025 0.00000 0.14195 0.14153 1.18243 D27 -0.95478 0.00012 0.00000 0.13997 0.13960 -0.81518 D28 0.00277 -0.00012 0.00000 -0.00720 -0.00732 -0.00455 D29 2.91351 -0.00007 0.00000 -0.02303 -0.02374 2.88978 D30 -2.90446 -0.00008 0.00000 -0.00662 -0.00613 -2.91059 D31 0.00629 -0.00003 0.00000 -0.02245 -0.02255 -0.01626 D32 -1.87133 -0.00014 0.00000 -0.01716 -0.01793 -1.88926 D33 0.10075 -0.00005 0.00000 -0.00744 -0.00777 0.09298 D34 2.80334 -0.00020 0.00000 -0.02188 -0.02155 2.78179 D35 1.03411 -0.00010 0.00000 -0.01626 -0.01766 1.01645 D36 3.00619 -0.00001 0.00000 -0.00654 -0.00750 2.99869 D37 -0.57441 -0.00016 0.00000 -0.02098 -0.02128 -0.59569 D38 -1.02167 -0.00007 0.00000 -0.03045 -0.02909 -1.05076 D39 0.58259 -0.00023 0.00000 -0.01867 -0.01846 0.56413 D40 -3.00103 0.00015 0.00000 -0.01457 -0.01353 -3.01456 D41 1.88793 -0.00011 0.00000 -0.04837 -0.04778 1.84015 D42 -2.79099 -0.00027 0.00000 -0.03660 -0.03715 -2.82815 D43 -0.09143 0.00012 0.00000 -0.03249 -0.03222 -0.12365 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.312295 0.001800 NO RMS Displacement 0.081471 0.001200 NO Predicted change in Energy=-1.272312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.224873 0.942546 1.908818 2 1 0 3.108094 0.332720 1.883828 3 1 0 2.400017 1.998600 1.878037 4 6 0 1.063448 0.462323 2.479458 5 1 0 0.375725 1.134376 2.951053 6 1 0 1.032127 -0.549028 2.838537 7 6 0 -0.324382 1.164504 0.109952 8 1 0 -1.127590 1.878204 0.121482 9 6 0 0.887468 1.528906 -0.477033 10 1 0 0.967683 2.513399 -0.900345 11 6 0 -0.420224 0.056446 0.891508 12 1 0 -1.327104 -0.128599 1.436484 13 1 0 0.163970 -0.816372 0.682599 14 6 0 2.037443 0.781788 -0.265585 15 1 0 1.978249 -0.278598 -0.122310 16 1 0 2.989027 1.130166 -0.623424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073588 0.000000 3 H 1.070921 1.810127 0.000000 4 C 1.380272 2.133576 2.123268 0.000000 5 H 2.131291 3.040963 2.448673 1.070990 0.000000 6 H 2.124103 2.449201 3.046980 1.073661 1.810351 7 C 3.127921 3.952264 3.353236 2.834377 2.926245 8 H 3.912676 4.841012 3.942586 3.516450 3.289332 9 C 2.797277 3.454809 2.838093 3.147922 3.488454 10 H 3.455359 4.133805 3.167966 3.954637 4.133447 11 C 2.969281 3.675602 3.563560 2.210793 2.457070 12 H 3.739919 4.481508 4.314090 2.674271 2.605505 13 H 2.974009 3.381010 3.788541 2.381769 2.999357 14 C 2.188379 2.442935 2.491427 2.930185 3.637634 15 H 2.382750 2.382194 3.060213 2.855700 3.743012 16 H 2.651676 2.633707 2.712641 3.712378 4.427895 6 7 8 9 10 6 H 0.000000 7 C 3.495924 0.000000 8 H 4.235353 1.074543 0.000000 9 C 3.915577 1.394963 2.130889 0.000000 10 H 4.833410 2.123594 2.416148 1.074641 0.000000 11 C 2.503367 1.359340 2.100501 2.398145 3.342699 12 H 2.776416 2.106479 2.407549 3.363510 4.207965 13 H 2.339496 2.119028 3.040348 2.714503 3.773465 14 C 3.523820 2.421924 3.371851 1.387566 2.132085 15 H 3.120080 2.727380 3.789124 2.140725 3.069500 16 H 4.316750 3.393774 4.249821 2.144056 2.464925 11 12 13 14 15 11 C 0.000000 12 H 1.074092 0.000000 13 H 1.070858 1.806842 0.000000 14 C 2.811603 3.878920 2.638762 0.000000 15 H 2.625405 3.657554 2.056377 1.071657 0.000000 16 H 3.882124 4.945372 3.670920 1.074677 1.804828 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 1.538860 -0.621542 -0.283195 2 1 0 2.097875 -1.200392 0.427457 3 1 0 1.397147 -1.086147 -1.237622 4 6 0 1.502283 0.754735 -0.184830 5 1 0 1.403894 1.356449 -1.065330 6 1 0 1.982864 1.236351 0.645734 7 6 0 -1.326933 0.631735 -0.303565 8 1 0 -1.875851 1.107314 -1.095496 9 6 0 -1.254928 -0.761181 -0.280717 10 1 0 -1.758131 -1.305682 -1.058638 11 6 0 -0.509995 1.389355 0.475170 12 1 0 -0.493272 2.455107 0.342635 13 1 0 -0.207880 1.052944 1.445887 14 6 0 -0.333592 -1.416286 0.523842 15 1 0 -0.037180 -0.996255 1.464142 16 1 0 -0.203638 -2.480586 0.451001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4557386 3.6380327 2.3710470 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 227.7784777399 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.000506 -0.001432 -0.031020 Ang= -3.56 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=4724224. 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) = -231.602357251 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002688954 -0.000352809 -0.003089523 2 1 -0.000482584 -0.000705433 0.000201249 3 1 0.000928586 -0.000068670 0.001107383 4 6 -0.000431945 0.000329652 -0.001025551 5 1 0.000708660 0.000283232 -0.000136553 6 1 0.000006132 -0.000010666 0.000880186 7 6 0.005614649 0.009790871 -0.007014726 8 1 0.000590044 0.000562866 -0.000945577 9 6 0.008211637 -0.006332502 0.001884250 10 1 0.001534773 -0.000984748 -0.001049438 11 6 -0.001486932 -0.010822930 0.008753638 12 1 0.000256092 -0.001234380 0.000707674 13 1 -0.000465648 -0.000218110 0.000083503 14 6 -0.011100864 0.007937369 0.001535655 15 1 -0.000019716 0.000610693 -0.001477303 16 1 -0.001173929 0.001215563 -0.000414868 ------------------------------------------------------------------- Cartesian Forces: Max 0.011100864 RMS 0.003842346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014152387 RMS 0.002306940 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08656 0.00211 0.01398 0.01857 0.02026 Eigenvalues --- 0.02709 0.03059 0.03359 0.04028 0.04544 Eigenvalues --- 0.04597 0.05241 0.06136 0.06570 0.07780 Eigenvalues --- 0.08193 0.08255 0.08618 0.08910 0.09134 Eigenvalues --- 0.09826 0.11049 0.11985 0.15641 0.16242 Eigenvalues --- 0.19895 0.20550 0.21266 0.37183 0.37194 Eigenvalues --- 0.37219 0.37224 0.37227 0.37230 0.37232 Eigenvalues --- 0.37234 0.37255 0.37423 0.41305 0.42509 Eigenvalues --- 0.44331 0.526711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D39 1 0.59403 0.55419 0.18453 0.16854 -0.16441 D5 D34 R10 R3 D42 1 -0.16420 0.15606 -0.15138 -0.14552 -0.13831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00003 -0.00220 -0.00315 -0.08656 2 R2 0.00001 -0.00206 0.00112 0.00211 3 R3 0.00049 -0.14552 -0.00088 0.01398 4 R4 -0.36567 0.55419 -0.00027 0.01857 5 R5 0.00001 -0.00294 -0.00031 0.02026 6 R6 0.00003 -0.00220 -0.00033 0.02709 7 R7 -0.33169 0.59403 -0.00001 0.03059 8 R8 0.00004 0.00174 0.00016 0.03359 9 R9 -0.01761 0.12548 0.00006 0.04028 10 R10 0.06096 -0.15138 -0.00019 0.04544 11 R11 0.00004 -0.00021 0.00011 0.04597 12 R12 0.08740 -0.09469 0.00033 0.05241 13 R13 0.00003 -0.00466 0.00025 0.06136 14 R14 0.00001 -0.00537 0.00075 0.06570 15 R15 0.00001 -0.00827 -0.00063 0.07780 16 R16 0.00004 0.00079 0.00034 0.08193 17 A1 0.00168 -0.00035 -0.00035 0.08255 18 A2 0.01910 0.03989 -0.00005 0.08618 19 A3 0.03426 -0.08487 0.00028 0.08910 20 A4 -0.01930 0.02776 -0.00056 0.09134 21 A5 -0.02642 -0.06282 -0.00007 0.09826 22 A6 -0.00957 -0.00949 0.00071 0.11049 23 A7 -0.04386 0.02904 0.00052 0.11985 24 A8 0.04412 0.04612 -0.00146 0.15641 25 A9 -0.00387 -0.01121 -0.00028 0.16242 26 A10 0.00105 0.00081 0.00028 0.19895 27 A11 0.01670 -0.07660 -0.00180 0.20550 28 A12 -0.01660 -0.08768 -0.00258 0.21266 29 A13 0.04197 -0.01771 0.00113 0.37183 30 A14 0.04231 -0.00884 0.00007 0.37194 31 A15 -0.07929 0.02964 -0.00027 0.37219 32 A16 0.02590 -0.02679 -0.00024 0.37224 33 A17 -0.05040 0.03798 -0.00024 0.37227 34 A18 0.02676 -0.00471 0.00001 0.37230 35 A19 -0.00321 -0.02740 -0.00010 0.37232 36 A20 -0.01147 -0.01499 -0.00033 0.37234 37 A21 0.00499 -0.12508 0.00006 0.37255 38 A22 0.04375 0.01973 -0.00071 0.37423 39 A23 -0.04195 0.03751 0.01179 0.41305 40 A24 -0.00119 0.01459 -0.00948 0.42509 41 A25 -0.03891 -0.02604 0.01457 0.44331 42 A26 0.02515 -0.11707 -0.00186 0.52671 43 A27 -0.00191 -0.01396 0.000001000.00000 44 A28 -0.00113 0.03723 0.000001000.00000 45 A29 0.01610 0.02083 0.000001000.00000 46 A30 -0.00788 0.00632 0.000001000.00000 47 D1 -0.17930 0.18453 0.000001000.00000 48 D2 -0.18296 0.00081 0.000001000.00000 49 D3 -0.18209 0.09494 0.000001000.00000 50 D4 -0.18327 0.01953 0.000001000.00000 51 D5 -0.18693 -0.16420 0.000001000.00000 52 D6 -0.18606 -0.07006 0.000001000.00000 53 D7 -0.13433 0.09079 0.000001000.00000 54 D8 -0.13798 -0.09294 0.000001000.00000 55 D9 -0.13712 0.00120 0.000001000.00000 56 D10 0.22096 -0.01114 0.000001000.00000 57 D11 0.21925 -0.02645 0.000001000.00000 58 D12 0.22152 -0.00469 0.000001000.00000 59 D13 0.22404 -0.01926 0.000001000.00000 60 D14 0.22233 -0.03457 0.000001000.00000 61 D15 0.22460 -0.01282 0.000001000.00000 62 D16 0.18902 -0.01860 0.000001000.00000 63 D17 0.18731 -0.03390 0.000001000.00000 64 D18 0.18958 -0.01215 0.000001000.00000 65 D19 0.01492 0.01786 0.000001000.00000 66 D20 -0.02752 0.01461 0.000001000.00000 67 D21 -0.02715 0.02866 0.000001000.00000 68 D22 -0.02650 0.01493 0.000001000.00000 69 D23 -0.06894 0.01167 0.000001000.00000 70 D24 -0.06857 0.02573 0.000001000.00000 71 D25 -0.02494 0.00965 0.000001000.00000 72 D26 -0.06739 0.00640 0.000001000.00000 73 D27 -0.06702 0.02045 0.000001000.00000 74 D28 -0.04425 -0.01311 0.000001000.00000 75 D29 -0.02984 0.01555 0.000001000.00000 76 D30 -0.07464 -0.02673 0.000001000.00000 77 D31 -0.06022 0.00193 0.000001000.00000 78 D32 0.03652 -0.00039 0.000001000.00000 79 D33 0.04126 -0.02899 0.000001000.00000 80 D34 0.04285 0.15606 0.000001000.00000 81 D35 0.06687 0.01209 0.000001000.00000 82 D36 0.07162 -0.01651 0.000001000.00000 83 D37 0.07320 0.16854 0.000001000.00000 84 D38 -0.03728 -0.01864 0.000001000.00000 85 D39 -0.03110 -0.16441 0.000001000.00000 86 D40 -0.01420 0.00809 0.000001000.00000 87 D41 -0.02299 0.00746 0.000001000.00000 88 D42 -0.01682 -0.13831 0.000001000.00000 89 D43 0.00008 0.03419 0.000001000.00000 RFO step: Lambda0=1.146310903D-04 Lambda=-1.53575617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03552869 RMS(Int)= 0.00066433 Iteration 2 RMS(Cart)= 0.00082622 RMS(Int)= 0.00022676 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 0.00000 0.00000 0.00023 0.00023 2.02901 R2 2.02375 0.00005 0.00000 -0.00010 -0.00010 2.02364 R3 2.60834 -0.00111 0.00000 -0.00914 -0.00935 2.59899 R4 4.13544 -0.00088 0.00000 0.03252 0.03242 4.16786 R5 2.02388 -0.00034 0.00000 -0.00060 -0.00060 2.02328 R6 2.02893 0.00030 0.00000 0.00040 0.00040 2.02932 R7 4.17779 -0.00202 0.00000 0.00822 0.00818 4.18598 R8 2.03059 -0.00008 0.00000 -0.00009 -0.00009 2.03050 R9 2.63610 -0.00199 0.00000 0.00004 0.00025 2.63635 R10 2.56878 0.01340 0.00000 0.02112 0.02127 2.59005 R11 2.03078 -0.00037 0.00000 -0.00050 -0.00050 2.03027 R12 2.62212 -0.01415 0.00000 -0.03462 -0.03456 2.58756 R13 2.02974 0.00036 0.00000 0.00047 0.00047 2.03021 R14 2.02363 -0.00009 0.00000 -0.00031 -0.00031 2.02332 R15 2.02514 -0.00080 0.00000 -0.00186 -0.00186 2.02328 R16 2.03084 -0.00051 0.00000 -0.00069 -0.00069 2.03015 A1 2.00968 0.00019 0.00000 0.00022 0.00016 2.00983 A2 2.09930 -0.00109 0.00000 -0.00721 -0.00712 2.09217 A3 1.57640 0.00064 0.00000 0.00334 0.00386 1.58026 A4 2.08586 0.00045 0.00000 0.00610 0.00620 2.09205 A5 1.62872 -0.00162 0.00000 -0.01663 -0.01621 1.61251 A6 1.88931 0.00193 0.00000 0.01422 0.01312 1.90244 A7 2.09908 -0.00127 0.00000 -0.00276 -0.00277 2.09630 A8 2.08351 0.00119 0.00000 0.00446 0.00451 2.08802 A9 1.90882 -0.00118 0.00000 -0.00139 -0.00246 1.90636 A10 2.00986 -0.00001 0.00000 0.00023 0.00028 2.01014 A11 1.57134 0.00225 0.00000 0.01779 0.01826 1.58960 A12 1.61852 -0.00079 0.00000 -0.02077 -0.02036 1.59816 A13 2.07188 -0.00144 0.00000 -0.00857 -0.00854 2.06334 A14 2.07435 0.00089 0.00000 0.00062 0.00069 2.07504 A15 2.11311 0.00058 0.00000 0.00862 0.00850 2.12161 A16 2.05999 0.00137 0.00000 0.00470 0.00478 2.06477 A17 2.11204 0.00050 0.00000 0.00643 0.00620 2.11824 A18 2.08453 -0.00186 0.00000 -0.00889 -0.00882 2.07572 A19 1.78852 -0.00258 0.00000 -0.01100 -0.01120 1.77732 A20 1.80680 0.00038 0.00000 -0.00150 -0.00128 1.80552 A21 1.49437 0.00118 0.00000 -0.00117 -0.00121 1.49316 A22 2.08482 0.00210 0.00000 0.00833 0.00838 2.09320 A23 2.11036 -0.00097 0.00000 0.00006 -0.00004 2.11032 A24 2.00333 -0.00076 0.00000 -0.00270 -0.00273 2.00060 A25 1.75467 0.00176 0.00000 0.01322 0.01264 1.76731 A26 1.51535 -0.00041 0.00000 -0.01172 -0.01158 1.50376 A27 1.80410 0.00034 0.00000 0.00123 0.00156 1.80567 A28 2.10293 0.00050 0.00000 0.00485 0.00483 2.10776 A29 2.10431 -0.00172 0.00000 -0.00869 -0.00855 2.09576 A30 1.99785 0.00057 0.00000 0.00274 0.00270 2.00054 D1 2.60444 -0.00030 0.00000 0.04430 0.04458 2.64903 D2 -0.07107 -0.00007 0.00000 0.03958 0.03958 -0.03149 D3 -1.90065 0.00112 0.00000 0.06434 0.06450 -1.83615 D4 -0.07684 0.00077 0.00000 0.04640 0.04641 -0.03043 D5 -2.75236 0.00100 0.00000 0.04167 0.04141 -2.71095 D6 1.70125 0.00218 0.00000 0.06644 0.06633 1.76758 D7 -1.90723 0.00127 0.00000 0.05461 0.05476 -1.85246 D8 1.70044 0.00150 0.00000 0.04988 0.04977 1.75021 D9 -0.12914 0.00269 0.00000 0.07465 0.07469 -0.05445 D10 3.13294 0.00043 0.00000 -0.07121 -0.07125 3.06168 D11 1.03097 -0.00008 0.00000 -0.07460 -0.07454 0.95643 D12 -0.96577 -0.00059 0.00000 -0.07471 -0.07467 -1.04045 D13 -1.13942 0.00061 0.00000 -0.07132 -0.07139 -1.21080 D14 3.04180 0.00010 0.00000 -0.07471 -0.07468 2.96713 D15 1.04506 -0.00041 0.00000 -0.07482 -0.07480 0.97025 D16 1.00023 0.00094 0.00000 -0.06782 -0.06802 0.93221 D17 -1.10173 0.00043 0.00000 -0.07121 -0.07131 -1.17304 D18 -3.09848 -0.00007 0.00000 -0.07132 -0.07144 3.11327 D19 -0.78399 0.00172 0.00000 -0.04946 -0.04932 -0.83331 D20 -2.96267 0.00037 0.00000 -0.05320 -0.05315 -3.01582 D21 1.32291 0.00087 0.00000 -0.05011 -0.05004 1.27287 D22 1.35069 0.00101 0.00000 -0.04536 -0.04521 1.30548 D23 -0.82799 -0.00034 0.00000 -0.04909 -0.04905 -0.87704 D24 -2.82560 0.00016 0.00000 -0.04601 -0.04593 -2.87153 D25 -2.92207 0.00111 0.00000 -0.04466 -0.04467 -2.96674 D26 1.18243 -0.00025 0.00000 -0.04840 -0.04850 1.13393 D27 -0.81518 0.00025 0.00000 -0.04531 -0.04538 -0.86056 D28 -0.00455 0.00051 0.00000 0.00295 0.00288 -0.00167 D29 2.88978 0.00031 0.00000 0.01188 0.01175 2.90153 D30 -2.91059 0.00027 0.00000 -0.00034 -0.00033 -2.91092 D31 -0.01626 0.00006 0.00000 0.00859 0.00854 -0.00772 D32 -1.88926 0.00005 0.00000 0.00149 0.00134 -1.88791 D33 0.09298 -0.00030 0.00000 -0.00416 -0.00422 0.08875 D34 2.78179 0.00046 0.00000 0.00956 0.00959 2.79138 D35 1.01645 -0.00002 0.00000 0.00357 0.00337 1.01982 D36 2.99869 -0.00036 0.00000 -0.00208 -0.00220 2.99648 D37 -0.59569 0.00039 0.00000 0.01165 0.01161 -0.58407 D38 -1.05076 0.00071 0.00000 0.01736 0.01754 -1.03322 D39 0.56413 0.00138 0.00000 0.01247 0.01248 0.57662 D40 -3.01456 -0.00021 0.00000 0.01023 0.01044 -3.00412 D41 1.84015 0.00096 0.00000 0.02835 0.02837 1.86852 D42 -2.82815 0.00163 0.00000 0.02346 0.02332 -2.80483 D43 -0.12365 0.00003 0.00000 0.02122 0.02127 -0.10238 Item Value Threshold Converged? Maximum Force 0.014152 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.139639 0.001800 NO RMS Displacement 0.035479 0.001200 NO Predicted change in Energy=-7.897702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.228084 0.914354 1.915793 2 1 0 3.077742 0.258826 1.880969 3 1 0 2.458482 1.959854 1.891289 4 6 0 1.054670 0.484921 2.490432 5 1 0 0.385562 1.191206 2.937423 6 1 0 0.986830 -0.515328 2.875271 7 6 0 -0.322554 1.151698 0.105252 8 1 0 -1.131591 1.858806 0.106241 9 6 0 0.885749 1.532546 -0.478910 10 1 0 0.957795 2.516106 -0.905171 11 6 0 -0.416770 0.036544 0.896507 12 1 0 -1.322205 -0.159903 1.440389 13 1 0 0.183148 -0.828582 0.701455 14 6 0 2.032631 0.811791 -0.278670 15 1 0 1.996816 -0.250966 -0.153732 16 1 0 2.974436 1.189510 -0.631478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073707 0.000000 3 H 1.070867 1.810272 0.000000 4 C 1.375326 2.124943 2.122520 0.000000 5 H 2.124914 3.038627 2.445857 1.070675 0.000000 6 H 2.122569 2.441283 3.043108 1.073872 1.810426 7 C 3.136900 3.938579 3.402529 2.833799 2.919620 8 H 3.931143 4.840256 4.010640 3.514493 3.280706 9 C 2.814005 3.463556 2.876443 3.153259 3.469586 10 H 3.483832 4.165581 3.222059 3.957931 4.104673 11 C 2.967279 3.637332 3.599415 2.215123 2.478370 12 H 3.739597 4.441731 4.357784 2.677298 2.642551 13 H 2.948594 3.309439 3.790545 2.384382 3.019945 14 C 2.205537 2.462127 2.491610 2.954857 3.633187 15 H 2.386292 2.359724 3.046797 2.901856 3.772431 16 H 2.668584 2.681275 2.687748 3.732059 4.409005 6 7 8 9 10 6 H 0.000000 7 C 3.488046 0.000000 8 H 4.218027 1.074497 0.000000 9 C 3.931225 1.395094 2.125678 0.000000 10 H 4.845841 2.126466 2.412577 1.074374 0.000000 11 C 2.488004 1.370595 2.110955 2.413784 3.359122 12 H 2.741689 2.121837 2.427236 3.379816 4.226237 13 H 2.338698 2.129015 3.050390 2.731636 3.790549 14 C 3.578029 2.410359 3.355100 1.369277 2.110087 15 H 3.203875 2.722869 3.782281 2.126293 3.049740 16 H 4.376567 3.378512 4.225121 2.122160 2.429323 11 12 13 14 15 11 C 0.000000 12 H 1.074342 0.000000 13 H 1.070696 1.805338 0.000000 14 C 2.825175 3.892850 2.659334 0.000000 15 H 2.647841 3.683125 2.086714 1.070674 0.000000 16 H 3.894143 4.957285 3.693331 1.074310 1.805257 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 1.521919 -0.687748 -0.250594 2 1 0 2.035970 -1.250539 0.505624 3 1 0 1.395241 -1.192565 -1.186472 4 6 0 1.537114 0.686909 -0.210490 5 1 0 1.450577 1.251650 -1.115987 6 1 0 2.039626 1.189112 0.594790 7 6 0 -1.295344 0.691007 -0.297588 8 1 0 -1.829405 1.190003 -1.085195 9 6 0 -1.291844 -0.704014 -0.283800 10 1 0 -1.824188 -1.222434 -1.059770 11 6 0 -0.435297 1.418269 0.483399 12 1 0 -0.365859 2.482814 0.356383 13 1 0 -0.134361 1.063439 1.447725 14 6 0 -0.421195 -1.406785 0.505506 15 1 0 -0.111894 -1.023138 1.456028 16 1 0 -0.347828 -2.474167 0.408268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444271 3.6240843 2.3550904 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 227.5550553555 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.001306 0.001276 0.023795 Ang= 2.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.603140292 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000238426 -0.000122128 0.000217503 2 1 -0.000139625 -0.000182748 -0.000272004 3 1 0.000230228 -0.000045115 0.000142685 4 6 -0.000045161 0.000125952 0.000429311 5 1 -0.000096895 0.000143114 -0.000285953 6 1 -0.000070276 0.000103386 0.000201658 7 6 -0.000104105 -0.000612769 0.000382821 8 1 -0.000028191 -0.000036162 0.000017100 9 6 -0.000655029 0.000075829 0.000526434 10 1 -0.000107127 -0.000035668 -0.000218584 11 6 0.000021712 0.000643604 -0.000673931 12 1 0.000051405 0.000010448 -0.000038197 13 1 0.000125436 0.000060404 -0.000166479 14 6 0.000496467 -0.000237264 -0.000278446 15 1 0.000142949 -0.000084894 -0.000050835 16 1 -0.000060214 0.000194011 0.000066915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673931 RMS 0.000265193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974161 RMS 0.000155377 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08720 0.00139 0.01343 0.01844 0.02018 Eigenvalues --- 0.02701 0.03055 0.03367 0.04010 0.04528 Eigenvalues --- 0.04567 0.05262 0.06104 0.06575 0.07753 Eigenvalues --- 0.08192 0.08253 0.08638 0.08935 0.09132 Eigenvalues --- 0.09852 0.11068 0.11979 0.15678 0.16263 Eigenvalues --- 0.19951 0.20672 0.21174 0.37184 0.37194 Eigenvalues --- 0.37219 0.37224 0.37227 0.37230 0.37232 Eigenvalues --- 0.37234 0.37255 0.37426 0.41518 0.42569 Eigenvalues --- 0.44513 0.528751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D39 1 0.59543 0.55367 0.18611 0.17051 -0.16552 D5 D34 R10 R3 D42 1 -0.16202 0.15683 -0.15076 -0.14629 -0.13732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00026 -0.00221 0.00034 -0.08720 2 R2 0.00006 -0.00200 0.00058 0.00139 3 R3 -0.00924 -0.14629 -0.00011 0.01343 4 R4 -0.34358 0.55367 -0.00009 0.01844 5 R5 0.00005 -0.00286 -0.00019 0.02018 6 R6 0.00027 -0.00227 0.00008 0.02701 7 R7 -0.31062 0.59543 0.00002 0.03055 8 R8 0.00032 0.00172 0.00009 0.03367 9 R9 -0.01796 0.12455 -0.00004 0.04010 10 R10 0.05405 -0.15076 0.00001 0.04528 11 R11 0.00031 -0.00017 -0.00002 0.04567 12 R12 0.08098 -0.09637 0.00002 0.05262 13 R13 0.00031 -0.00479 -0.00002 0.06104 14 R14 0.00005 -0.00513 0.00004 0.06575 15 R15 0.00005 -0.00806 0.00000 0.07753 16 R16 0.00030 0.00068 0.00009 0.08192 17 A1 0.00149 -0.00071 -0.00001 0.08253 18 A2 0.02381 0.04222 0.00001 0.08638 19 A3 0.02264 -0.08479 0.00005 0.08935 20 A4 -0.01578 0.02550 0.00012 0.09132 21 A5 -0.03568 -0.06121 -0.00001 0.09852 22 A6 -0.00772 -0.01005 0.00004 0.11068 23 A7 -0.03986 0.02812 -0.00001 0.11979 24 A8 0.04890 0.04655 0.00002 0.15678 25 A9 -0.00250 -0.01282 0.00004 0.16263 26 A10 0.00056 0.00074 -0.00016 0.19951 27 A11 0.00585 -0.07763 0.00011 0.20672 28 A12 -0.02579 -0.08532 0.00012 0.21174 29 A13 0.04239 -0.01854 -0.00006 0.37184 30 A14 0.04295 -0.00845 -0.00004 0.37194 31 A15 -0.08198 0.03027 0.00001 0.37219 32 A16 0.02601 -0.02531 0.00000 0.37224 33 A17 -0.05226 0.03551 0.00000 0.37227 34 A18 0.02703 -0.00361 -0.00001 0.37230 35 A19 -0.00876 -0.02612 -0.00001 0.37232 36 A20 -0.01410 -0.01502 0.00002 0.37234 37 A21 -0.00732 -0.12571 0.00003 0.37255 38 A22 0.04881 0.01857 0.00012 0.37426 39 A23 -0.03835 0.03676 -0.00102 0.41518 40 A24 -0.00149 0.01382 0.00036 0.42569 41 A25 -0.03975 -0.02595 -0.00059 0.44513 42 A26 0.01128 -0.11603 0.00002 0.52875 43 A27 -0.00679 -0.01400 0.000001000.00000 44 A28 0.00130 0.03535 0.000001000.00000 45 A29 0.02134 0.02270 0.000001000.00000 46 A30 -0.00776 0.00627 0.000001000.00000 47 D1 -0.14987 0.18611 0.000001000.00000 48 D2 -0.17363 0.00135 0.000001000.00000 49 D3 -0.16383 0.09375 0.000001000.00000 50 D4 -0.17350 0.02274 0.000001000.00000 51 D5 -0.19726 -0.16202 0.000001000.00000 52 D6 -0.18745 -0.06962 0.000001000.00000 53 D7 -0.11542 0.09377 0.000001000.00000 54 D8 -0.13918 -0.09099 0.000001000.00000 55 D9 -0.12938 0.00141 0.000001000.00000 56 D10 0.22737 -0.01332 0.000001000.00000 57 D11 0.22547 -0.02613 0.000001000.00000 58 D12 0.23107 -0.00513 0.000001000.00000 59 D13 0.22893 -0.02017 0.000001000.00000 60 D14 0.22703 -0.03297 0.000001000.00000 61 D15 0.23263 -0.01197 0.000001000.00000 62 D16 0.19404 -0.02177 0.000001000.00000 63 D17 0.19213 -0.03458 0.000001000.00000 64 D18 0.19774 -0.01358 0.000001000.00000 65 D19 0.00327 0.01176 0.000001000.00000 66 D20 -0.04118 0.00894 0.000001000.00000 67 D21 -0.03767 0.02363 0.000001000.00000 68 D22 -0.03818 0.00614 0.000001000.00000 69 D23 -0.08264 0.00332 0.000001000.00000 70 D24 -0.07913 0.01801 0.000001000.00000 71 D25 -0.03826 0.00097 0.000001000.00000 72 D26 -0.08272 -0.00185 0.000001000.00000 73 D27 -0.07921 0.01284 0.000001000.00000 74 D28 -0.04172 -0.01541 0.000001000.00000 75 D29 -0.03399 0.01544 0.000001000.00000 76 D30 -0.06458 -0.03024 0.000001000.00000 77 D31 -0.05685 0.00061 0.000001000.00000 78 D32 0.05369 0.00010 0.000001000.00000 79 D33 0.05303 -0.02853 0.000001000.00000 80 D34 0.07650 0.15683 0.000001000.00000 81 D35 0.07649 0.01378 0.000001000.00000 82 D36 0.07582 -0.01486 0.000001000.00000 83 D37 0.09929 0.17051 0.000001000.00000 84 D38 -0.04902 -0.02024 0.000001000.00000 85 D39 -0.05936 -0.16552 0.000001000.00000 86 D40 -0.02207 0.00522 0.000001000.00000 87 D41 -0.04147 0.00796 0.000001000.00000 88 D42 -0.05181 -0.13732 0.000001000.00000 89 D43 -0.01451 0.03342 0.000001000.00000 RFO step: Lambda0=1.351271790D-06 Lambda=-2.18826106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03909917 RMS(Int)= 0.00082189 Iteration 2 RMS(Cart)= 0.00102142 RMS(Int)= 0.00025902 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00025902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00001 0.00000 0.00022 0.00022 2.02923 R2 2.02364 0.00000 0.00000 -0.00004 -0.00004 2.02361 R3 2.59899 0.00020 0.00000 0.00319 0.00304 2.60203 R4 4.16786 0.00017 0.00000 0.00608 0.00602 4.17388 R5 2.02328 0.00004 0.00000 0.00060 0.00060 2.02388 R6 2.02932 -0.00002 0.00000 -0.00035 -0.00035 2.02897 R7 4.18598 0.00027 0.00000 -0.01842 -0.01846 4.16752 R8 2.03050 0.00000 0.00000 -0.00009 -0.00009 2.03042 R9 2.63635 -0.00027 0.00000 -0.00428 -0.00413 2.63222 R10 2.59005 -0.00097 0.00000 -0.00533 -0.00526 2.58478 R11 2.03027 0.00005 0.00000 0.00046 0.00046 2.03073 R12 2.58756 0.00054 0.00000 0.00546 0.00555 2.59311 R13 2.03021 -0.00006 0.00000 -0.00047 -0.00047 2.02975 R14 2.02332 0.00005 0.00000 0.00074 0.00074 2.02406 R15 2.02328 0.00007 0.00000 0.00105 0.00105 2.02434 R16 2.03015 -0.00001 0.00000 -0.00012 -0.00012 2.03004 A1 2.00983 -0.00002 0.00000 -0.00052 -0.00053 2.00930 A2 2.09217 0.00012 0.00000 -0.00250 -0.00247 2.08970 A3 1.58026 -0.00009 0.00000 0.01219 0.01270 1.59296 A4 2.09205 -0.00007 0.00000 0.00203 0.00214 2.09419 A5 1.61251 0.00011 0.00000 -0.01420 -0.01368 1.59883 A6 1.90244 -0.00009 0.00000 0.00402 0.00277 1.90521 A7 2.09630 0.00005 0.00000 -0.00461 -0.00453 2.09177 A8 2.08802 -0.00001 0.00000 0.00360 0.00365 2.09166 A9 1.90636 -0.00009 0.00000 -0.00207 -0.00328 1.90308 A10 2.01014 0.00000 0.00000 0.00012 0.00011 2.01025 A11 1.58960 -0.00005 0.00000 0.01636 0.01688 1.60648 A12 1.59816 0.00006 0.00000 -0.01207 -0.01157 1.58660 A13 2.06334 0.00004 0.00000 0.00227 0.00230 2.06564 A14 2.07504 -0.00004 0.00000 0.00130 0.00137 2.07641 A15 2.12161 0.00000 0.00000 -0.00364 -0.00377 2.11784 A16 2.06477 -0.00009 0.00000 -0.00073 -0.00076 2.06400 A17 2.11824 0.00006 0.00000 0.00283 0.00268 2.12093 A18 2.07572 0.00006 0.00000 0.00136 0.00138 2.07710 A19 1.77732 0.00022 0.00000 -0.00357 -0.00412 1.77320 A20 1.80552 -0.00007 0.00000 -0.00101 -0.00065 1.80486 A21 1.49316 -0.00005 0.00000 0.01034 0.01038 1.50354 A22 2.09320 -0.00014 0.00000 -0.00131 -0.00123 2.09198 A23 2.11032 0.00002 0.00000 -0.00218 -0.00218 2.10814 A24 2.00060 0.00008 0.00000 0.00140 0.00136 2.00197 A25 1.76731 -0.00005 0.00000 0.00915 0.00865 1.77596 A26 1.50376 0.00004 0.00000 -0.00498 -0.00499 1.49877 A27 1.80567 -0.00002 0.00000 -0.00056 -0.00018 1.80549 A28 2.10776 -0.00007 0.00000 0.00086 0.00088 2.10864 A29 2.09576 0.00007 0.00000 -0.00316 -0.00310 2.09266 A30 2.00054 0.00001 0.00000 0.00066 0.00063 2.00118 D1 2.64903 0.00020 0.00000 0.04733 0.04764 2.69666 D2 -0.03149 0.00012 0.00000 0.04950 0.04950 0.01802 D3 -1.83615 0.00010 0.00000 0.06422 0.06437 -1.77177 D4 -0.03043 0.00012 0.00000 0.04990 0.04990 0.01946 D5 -2.71095 0.00004 0.00000 0.05207 0.05176 -2.65918 D6 1.76758 0.00002 0.00000 0.06679 0.06663 1.83421 D7 -1.85246 0.00008 0.00000 0.06400 0.06415 -1.78831 D8 1.75021 0.00000 0.00000 0.06617 0.06601 1.81623 D9 -0.05445 -0.00001 0.00000 0.08089 0.08089 0.02643 D10 3.06168 -0.00016 0.00000 -0.07135 -0.07132 2.99037 D11 0.95643 -0.00009 0.00000 -0.07164 -0.07158 0.88485 D12 -1.04045 -0.00011 0.00000 -0.07114 -0.07108 -1.11152 D13 -1.21080 -0.00018 0.00000 -0.07168 -0.07173 -1.28253 D14 2.96713 -0.00011 0.00000 -0.07197 -0.07200 2.89513 D15 0.97025 -0.00013 0.00000 -0.07147 -0.07149 0.89876 D16 0.93221 -0.00023 0.00000 -0.07458 -0.07460 0.85761 D17 -1.17304 -0.00017 0.00000 -0.07487 -0.07486 -1.24791 D18 3.11327 -0.00018 0.00000 -0.07437 -0.07436 3.03891 D19 -0.83331 -0.00016 0.00000 -0.07421 -0.07418 -0.90749 D20 -3.01582 -0.00007 0.00000 -0.07076 -0.07075 -3.08657 D21 1.27287 -0.00014 0.00000 -0.07452 -0.07452 1.19835 D22 1.30548 -0.00015 0.00000 -0.07277 -0.07271 1.23277 D23 -0.87704 -0.00006 0.00000 -0.06931 -0.06928 -0.94631 D24 -2.87153 -0.00013 0.00000 -0.07308 -0.07304 -2.94457 D25 -2.96674 -0.00015 0.00000 -0.07242 -0.07245 -3.03919 D26 1.13393 -0.00006 0.00000 -0.06896 -0.06902 1.06492 D27 -0.86056 -0.00013 0.00000 -0.07273 -0.07278 -0.93334 D28 -0.00167 -0.00008 0.00000 -0.00254 -0.00252 -0.00419 D29 2.90153 0.00006 0.00000 0.01423 0.01407 2.91560 D30 -2.91092 -0.00008 0.00000 -0.00243 -0.00222 -2.91314 D31 -0.00772 0.00005 0.00000 0.01434 0.01437 0.00665 D32 -1.88791 0.00001 0.00000 0.00807 0.00790 -1.88001 D33 0.08875 0.00001 0.00000 0.00363 0.00357 0.09232 D34 2.79138 -0.00007 0.00000 -0.00154 -0.00143 2.78995 D35 1.01982 0.00002 0.00000 0.00808 0.00772 1.02754 D36 2.99648 0.00002 0.00000 0.00364 0.00339 2.99988 D37 -0.58407 -0.00005 0.00000 -0.00154 -0.00161 -0.58568 D38 -1.03322 -0.00004 0.00000 0.00807 0.00846 -1.02476 D39 0.57662 -0.00004 0.00000 0.00788 0.00797 0.58458 D40 -3.00412 -0.00001 0.00000 0.00370 0.00396 -3.00016 D41 1.86852 0.00008 0.00000 0.02466 0.02489 1.89341 D42 -2.80483 0.00008 0.00000 0.02447 0.02439 -2.78044 D43 -0.10238 0.00010 0.00000 0.02030 0.02038 -0.08199 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.147292 0.001800 NO RMS Displacement 0.039080 0.001200 NO Predicted change in Energy=-1.220885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237512 0.882159 1.917468 2 1 0 3.049932 0.180882 1.881639 3 1 0 2.525742 1.913293 1.897472 4 6 0 1.041475 0.512879 2.491117 5 1 0 0.393253 1.260698 2.900506 6 1 0 0.932146 -0.467790 2.914366 7 6 0 -0.328444 1.139169 0.108184 8 1 0 -1.151223 1.830169 0.107930 9 6 0 0.873244 1.541260 -0.470149 10 1 0 0.928004 2.525849 -0.897212 11 6 0 -0.400634 0.023378 0.896029 12 1 0 -1.304148 -0.193241 1.434936 13 1 0 0.217650 -0.828522 0.697995 14 6 0 2.032911 0.832425 -0.281193 15 1 0 2.013811 -0.233641 -0.177859 16 1 0 2.967592 1.232413 -0.628169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073825 0.000000 3 H 1.070847 1.810048 0.000000 4 C 1.376933 2.124991 2.125234 0.000000 5 H 2.123899 3.043360 2.445294 1.070992 0.000000 6 H 2.126064 2.443833 3.040259 1.073687 1.810599 7 C 3.150190 3.934067 3.456472 2.819094 2.886638 8 H 3.956852 4.849319 4.090164 3.496106 3.241633 9 C 2.827783 3.481308 2.911149 3.139262 3.416200 10 H 3.512684 4.209924 3.276927 3.942803 4.038468 11 C 2.956460 3.592025 3.624685 2.205356 2.485789 12 H 3.732650 4.392895 4.395393 2.667597 2.672640 13 H 2.914342 3.231367 3.779363 2.386071 3.040844 14 C 2.208720 2.477232 2.481479 2.961547 3.604872 15 H 2.384418 2.342415 3.029587 2.937033 3.786237 16 H 2.671323 2.722431 2.652866 3.735988 4.368017 6 7 8 9 10 6 H 0.000000 7 C 3.470743 0.000000 8 H 4.182956 1.074452 0.000000 9 C 3.936329 1.392910 2.125114 0.000000 10 H 4.846650 2.124233 2.411943 1.074615 0.000000 11 C 2.468041 1.367809 2.109260 2.406901 3.353112 12 H 2.695385 2.118392 2.424565 3.373259 4.220766 13 H 2.356466 2.125536 3.048053 2.722174 3.781679 14 C 3.621303 2.412821 3.359408 1.372216 2.113760 15 H 3.284308 2.729942 3.789251 2.129929 3.051430 16 H 4.425301 3.378574 4.226558 2.122887 2.430078 11 12 13 14 15 11 C 0.000000 12 H 1.074095 0.000000 13 H 1.071087 1.806248 0.000000 14 C 2.821800 3.890122 2.648156 0.000000 15 H 2.654965 3.689389 2.084994 1.071233 0.000000 16 H 3.889717 4.953449 3.683524 1.074249 1.806043 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 1.537146 -0.679104 -0.220719 2 1 0 2.045467 -1.194587 0.572368 3 1 0 1.446970 -1.228369 -1.135536 4 6 0 1.520955 0.697598 -0.240104 5 1 0 1.400107 1.216242 -1.169312 6 1 0 2.030156 1.248792 0.527817 7 6 0 -1.297763 0.693024 -0.285898 8 1 0 -1.839649 1.205106 -1.059576 9 6 0 -1.289588 -0.699834 -0.294889 10 1 0 -1.829301 -1.206773 -1.073683 11 6 0 -0.432800 1.404546 0.499262 12 1 0 -0.368199 2.471412 0.392946 13 1 0 -0.125358 1.030459 1.454650 14 6 0 -0.420295 -1.417203 0.487856 15 1 0 -0.121580 -1.054527 1.450547 16 1 0 -0.344543 -2.481911 0.366733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4519150 3.6258047 2.3565496 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 227.6227031286 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001321 -0.000284 -0.002212 Ang= -0.30 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=4724156. 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) = -231.603173460 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000148836 0.000101928 -0.000739855 2 1 0.000028197 0.000043800 0.000348182 3 1 -0.000146229 0.000002566 -0.000117219 4 6 -0.000462090 0.000019833 -0.000705401 5 1 0.000204152 -0.000153758 0.000327027 6 1 0.000045364 -0.000081002 -0.000142623 7 6 0.000350536 0.002162633 -0.001221311 8 1 0.000068207 0.000090635 0.000016685 9 6 0.001369738 -0.000515263 -0.001347500 10 1 0.000382829 0.000019025 0.000403208 11 6 -0.000119070 -0.002436837 0.002230056 12 1 -0.000097010 -0.000331098 0.000133390 13 1 -0.000213764 0.000063969 0.000199491 14 6 -0.001175356 0.000752115 0.000788010 15 1 -0.000086589 0.000317187 -0.000056743 16 1 -0.000000079 -0.000055732 -0.000115395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436837 RMS 0.000736985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003145099 RMS 0.000429277 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 29 30 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08792 0.00226 0.01270 0.01856 0.02136 Eigenvalues --- 0.02714 0.03058 0.03373 0.03994 0.04524 Eigenvalues --- 0.04584 0.05302 0.06091 0.06594 0.07731 Eigenvalues --- 0.08181 0.08261 0.08625 0.08897 0.09119 Eigenvalues --- 0.09859 0.11080 0.11982 0.15718 0.16293 Eigenvalues --- 0.19942 0.20753 0.21187 0.37189 0.37195 Eigenvalues --- 0.37219 0.37224 0.37227 0.37230 0.37232 Eigenvalues --- 0.37235 0.37257 0.37445 0.41807 0.42871 Eigenvalues --- 0.45473 0.532521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D37 D39 1 0.59090 0.55260 0.18081 0.17331 -0.17162 D5 D34 D42 R10 R3 1 -0.17122 0.16286 -0.15063 -0.14966 -0.14582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00047 -0.00227 -0.00098 -0.08792 2 R2 0.00010 -0.00204 -0.00026 0.00226 3 R3 -0.01730 -0.14582 0.00004 0.01270 4 R4 -0.32566 0.55260 0.00006 0.01856 5 R5 0.00012 -0.00285 0.00045 0.02136 6 R6 0.00045 -0.00207 -0.00029 0.02714 7 R7 -0.29537 0.59090 -0.00005 0.03058 8 R8 0.00054 0.00160 -0.00011 0.03373 9 R9 -0.01861 0.12501 0.00001 0.03994 10 R10 0.04833 -0.14966 -0.00001 0.04524 11 R11 0.00056 -0.00025 0.00003 0.04584 12 R12 0.07605 -0.09775 -0.00006 0.05302 13 R13 0.00050 -0.00475 -0.00001 0.06091 14 R14 0.00013 -0.00502 -0.00003 0.06594 15 R15 0.00015 -0.00793 -0.00020 0.07731 16 R16 0.00052 0.00067 -0.00013 0.08181 17 A1 0.00137 -0.00055 0.00012 0.08261 18 A2 0.02811 0.04531 0.00001 0.08625 19 A3 0.01343 -0.08552 -0.00009 0.08897 20 A4 -0.01330 0.02424 -0.00023 0.09119 21 A5 -0.04428 -0.06211 -0.00004 0.09859 22 A6 -0.00591 -0.01228 0.00000 0.11080 23 A7 -0.03671 0.02911 0.00001 0.11982 24 A8 0.05305 0.04634 -0.00010 0.15718 25 A9 -0.00183 -0.01259 -0.00028 0.16293 26 A10 0.00022 0.00037 -0.00030 0.19942 27 A11 -0.00241 -0.08055 -0.00046 0.20753 28 A12 -0.03371 -0.08277 -0.00043 0.21187 29 A13 0.04295 -0.01978 0.00003 0.37189 30 A14 0.04368 -0.00742 0.00007 0.37195 31 A15 -0.08450 0.02988 0.00004 0.37219 32 A16 0.02647 -0.02394 -0.00003 0.37224 33 A17 -0.05418 0.03074 -0.00001 0.37227 34 A18 0.02763 -0.00216 0.00006 0.37230 35 A19 -0.01321 -0.02485 0.00005 0.37232 36 A20 -0.01653 -0.01584 -0.00007 0.37235 37 A21 -0.01672 -0.12767 -0.00009 0.37257 38 A22 0.05281 0.01971 -0.00054 0.37445 39 A23 -0.03536 0.03787 0.00239 0.41807 40 A24 -0.00146 0.01295 -0.00080 0.42871 41 A25 -0.03944 -0.02833 0.00276 0.45473 42 A26 -0.00037 -0.11546 0.00027 0.53252 43 A27 -0.01141 -0.01453 0.000001000.00000 44 A28 0.00322 0.03332 0.000001000.00000 45 A29 0.02582 0.02626 0.000001000.00000 46 A30 -0.00765 0.00616 0.000001000.00000 47 D1 -0.12307 0.18081 0.000001000.00000 48 D2 -0.16344 -0.00386 0.000001000.00000 49 D3 -0.14564 0.08561 0.000001000.00000 50 D4 -0.16275 0.01344 0.000001000.00000 51 D5 -0.20312 -0.17122 0.000001000.00000 52 D6 -0.18532 -0.08175 0.000001000.00000 53 D7 -0.09647 0.08778 0.000001000.00000 54 D8 -0.13684 -0.09689 0.000001000.00000 55 D9 -0.11905 -0.00742 0.000001000.00000 56 D10 0.22847 -0.00460 0.000001000.00000 57 D11 0.22680 -0.01456 0.000001000.00000 58 D12 0.23509 0.00606 0.000001000.00000 59 D13 0.22873 -0.01104 0.000001000.00000 60 D14 0.22706 -0.02099 0.000001000.00000 61 D15 0.23535 -0.00038 0.000001000.00000 62 D16 0.19367 -0.01452 0.000001000.00000 63 D17 0.19201 -0.02447 0.000001000.00000 64 D18 0.20030 -0.00386 0.000001000.00000 65 D19 -0.01110 0.01115 0.000001000.00000 66 D20 -0.05706 0.00665 0.000001000.00000 67 D21 -0.05112 0.02341 0.000001000.00000 68 D22 -0.05265 0.00472 0.000001000.00000 69 D23 -0.09861 0.00022 0.000001000.00000 70 D24 -0.09267 0.01698 0.000001000.00000 71 D25 -0.05410 -0.00155 0.000001000.00000 72 D26 -0.10006 -0.00606 0.000001000.00000 73 D27 -0.09412 0.01070 0.000001000.00000 74 D28 -0.04011 -0.01196 0.000001000.00000 75 D29 -0.03668 0.01151 0.000001000.00000 76 D30 -0.05694 -0.02390 0.000001000.00000 77 D31 -0.05352 -0.00043 0.000001000.00000 78 D32 0.06841 0.00505 0.000001000.00000 79 D33 0.06309 -0.02311 0.000001000.00000 80 D34 0.10440 0.16286 0.000001000.00000 81 D35 0.08511 0.01550 0.000001000.00000 82 D36 0.07980 -0.01266 0.000001000.00000 83 D37 0.12110 0.17331 0.000001000.00000 84 D38 -0.05903 -0.02512 0.000001000.00000 85 D39 -0.08259 -0.17162 0.000001000.00000 86 D40 -0.02882 0.00083 0.000001000.00000 87 D41 -0.05583 -0.00413 0.000001000.00000 88 D42 -0.07939 -0.15063 0.000001000.00000 89 D43 -0.02562 0.02182 0.000001000.00000 RFO step: Lambda0=1.085051580D-05 Lambda=-8.06280386D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242121 RMS(Int)= 0.00008283 Iteration 2 RMS(Cart)= 0.00010188 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 -0.00002 0.00000 -0.00011 -0.00011 2.02913 R2 2.02361 -0.00003 0.00000 -0.00011 -0.00011 2.02350 R3 2.60203 -0.00001 0.00000 -0.00205 -0.00206 2.59997 R4 4.17388 -0.00040 0.00000 0.00240 0.00239 4.17627 R5 2.02388 -0.00011 0.00000 -0.00037 -0.00037 2.02351 R6 2.02897 0.00001 0.00000 0.00011 0.00011 2.02909 R7 4.16752 -0.00069 0.00000 0.00752 0.00751 4.17503 R8 2.03042 0.00001 0.00000 0.00004 0.00004 2.03046 R9 2.63222 0.00073 0.00000 0.00310 0.00312 2.63534 R10 2.58478 0.00315 0.00000 0.00471 0.00472 2.58950 R11 2.03073 -0.00012 0.00000 -0.00027 -0.00027 2.03046 R12 2.59311 -0.00143 0.00000 -0.00410 -0.00410 2.58902 R13 2.02975 0.00022 0.00000 0.00043 0.00043 2.03018 R14 2.02406 -0.00021 0.00000 -0.00063 -0.00063 2.02343 R15 2.02434 -0.00032 0.00000 -0.00091 -0.00091 2.02343 R16 2.03004 0.00002 0.00000 0.00011 0.00011 2.03015 A1 2.00930 0.00007 0.00000 0.00069 0.00068 2.00998 A2 2.08970 -0.00030 0.00000 0.00007 0.00008 2.08978 A3 1.59296 0.00019 0.00000 -0.00455 -0.00451 1.58845 A4 2.09419 0.00014 0.00000 0.00017 0.00018 2.09437 A5 1.59883 -0.00039 0.00000 0.00235 0.00240 1.60123 A6 1.90521 0.00038 0.00000 0.00013 0.00002 1.90523 A7 2.09177 -0.00015 0.00000 0.00228 0.00230 2.09407 A8 2.09166 0.00009 0.00000 -0.00171 -0.00171 2.08996 A9 1.90308 0.00012 0.00000 0.00194 0.00182 1.90491 A10 2.01025 0.00000 0.00000 -0.00024 -0.00025 2.01000 A11 1.60648 0.00027 0.00000 -0.00449 -0.00444 1.60203 A12 1.58660 -0.00025 0.00000 0.00159 0.00164 1.58824 A13 2.06564 -0.00012 0.00000 -0.00136 -0.00136 2.06428 A14 2.07641 0.00002 0.00000 -0.00119 -0.00119 2.07522 A15 2.11784 0.00009 0.00000 0.00241 0.00240 2.12024 A16 2.06400 0.00031 0.00000 0.00040 0.00038 2.06438 A17 2.12093 -0.00007 0.00000 -0.00056 -0.00059 2.12034 A18 2.07710 -0.00030 0.00000 -0.00198 -0.00199 2.07511 A19 1.77320 -0.00067 0.00000 -0.00014 -0.00020 1.77300 A20 1.80486 0.00020 0.00000 0.00035 0.00039 1.80525 A21 1.50354 0.00023 0.00000 -0.00428 -0.00427 1.49927 A22 2.09198 0.00045 0.00000 0.00182 0.00183 2.09381 A23 2.10814 -0.00015 0.00000 0.00076 0.00076 2.10890 A24 2.00197 -0.00021 0.00000 -0.00102 -0.00103 2.00094 A25 1.77596 0.00017 0.00000 -0.00268 -0.00271 1.77325 A26 1.49877 -0.00010 0.00000 0.00025 0.00024 1.49901 A27 1.80549 0.00007 0.00000 -0.00022 -0.00019 1.80530 A28 2.10864 0.00013 0.00000 0.00046 0.00046 2.10910 A29 2.09266 -0.00021 0.00000 0.00081 0.00082 2.09347 A30 2.00118 0.00003 0.00000 -0.00010 -0.00010 2.00108 D1 2.69666 -0.00029 0.00000 -0.01575 -0.01573 2.68094 D2 0.01802 -0.00015 0.00000 -0.01649 -0.01649 0.00153 D3 -1.77177 0.00005 0.00000 -0.01894 -0.01893 -1.79070 D4 0.01946 -0.00010 0.00000 -0.01820 -0.01820 0.00127 D5 -2.65918 0.00004 0.00000 -0.01893 -0.01896 -2.67814 D6 1.83421 0.00024 0.00000 -0.02139 -0.02140 1.81281 D7 -1.78831 0.00005 0.00000 -0.02132 -0.02132 -1.80963 D8 1.81623 0.00020 0.00000 -0.02206 -0.02208 1.79415 D9 0.02643 0.00039 0.00000 -0.02451 -0.02452 0.00191 D10 2.99037 0.00016 0.00000 0.02089 0.02089 3.01125 D11 0.88485 0.00004 0.00000 0.02047 0.02048 0.90532 D12 -1.11152 0.00003 0.00000 0.02052 0.02053 -1.09099 D13 -1.28253 0.00022 0.00000 0.02147 0.02147 -1.26106 D14 2.89513 0.00010 0.00000 0.02106 0.02106 2.91619 D15 0.89876 0.00009 0.00000 0.02111 0.02111 0.91988 D16 0.85761 0.00030 0.00000 0.02271 0.02271 0.88032 D17 -1.24791 0.00018 0.00000 0.02229 0.02229 -1.22561 D18 3.03891 0.00017 0.00000 0.02235 0.02235 3.06126 D19 -0.90749 0.00030 0.00000 0.02383 0.02383 -0.88366 D20 -3.08657 0.00001 0.00000 0.02173 0.02173 -3.06485 D21 1.19835 0.00016 0.00000 0.02375 0.02375 1.22211 D22 1.23277 0.00028 0.00000 0.02489 0.02489 1.25766 D23 -0.94631 -0.00001 0.00000 0.02278 0.02278 -0.92353 D24 -2.94457 0.00014 0.00000 0.02481 0.02481 -2.91976 D25 -3.03919 0.00028 0.00000 0.02457 0.02456 -3.01463 D26 1.06492 -0.00001 0.00000 0.02246 0.02246 1.08737 D27 -0.93334 0.00014 0.00000 0.02449 0.02448 -0.90886 D28 -0.00419 0.00022 0.00000 0.00409 0.00410 -0.00009 D29 2.91560 -0.00016 0.00000 -0.00721 -0.00723 2.90837 D30 -2.91314 0.00025 0.00000 0.00497 0.00500 -2.90814 D31 0.00665 -0.00013 0.00000 -0.00634 -0.00633 0.00032 D32 -1.88001 0.00001 0.00000 -0.00043 -0.00044 -1.88045 D33 0.09232 -0.00001 0.00000 0.00077 0.00076 0.09308 D34 2.78995 0.00018 0.00000 0.00456 0.00457 2.79452 D35 1.02754 -0.00004 0.00000 -0.00132 -0.00136 1.02618 D36 2.99988 -0.00005 0.00000 -0.00013 -0.00016 2.99972 D37 -0.58568 0.00014 0.00000 0.00366 0.00366 -0.58203 D38 -1.02476 0.00022 0.00000 -0.00084 -0.00080 -1.02556 D39 0.58458 0.00024 0.00000 -0.00206 -0.00205 0.58253 D40 -3.00016 0.00011 0.00000 0.00097 0.00099 -2.99917 D41 1.89341 -0.00008 0.00000 -0.01193 -0.01190 1.88150 D42 -2.78044 -0.00006 0.00000 -0.01315 -0.01315 -2.79359 D43 -0.08199 -0.00019 0.00000 -0.01012 -0.01011 -0.09211 Item Value Threshold Converged? Maximum Force 0.003145 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.045126 0.001800 NO RMS Displacement 0.012419 0.001200 NO Predicted change in Energy=-3.544152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233982 0.892646 1.917378 2 1 0 3.057710 0.204762 1.881844 3 1 0 2.504463 1.928454 1.894225 4 6 0 1.045268 0.504759 2.491352 5 1 0 0.390303 1.239050 2.913777 6 1 0 0.948977 -0.482887 2.901492 7 6 0 -0.326313 1.142775 0.106692 8 1 0 -1.143698 1.840179 0.108228 9 6 0 0.877987 1.537778 -0.475060 10 1 0 0.939747 2.523464 -0.898267 11 6 0 -0.407046 0.026064 0.896742 12 1 0 -1.311138 -0.184434 1.437554 13 1 0 0.205959 -0.829842 0.701396 14 6 0 2.032960 0.826460 -0.282451 15 1 0 2.009854 -0.238241 -0.171154 16 1 0 2.969809 1.220392 -0.630688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073767 0.000000 3 H 1.070791 1.810345 0.000000 4 C 1.375843 2.124010 2.124316 0.000000 5 H 2.124137 3.041331 2.446310 1.070797 0.000000 6 H 2.124103 2.441167 3.041166 1.073747 1.810341 7 C 3.145832 3.934799 3.438875 2.823987 2.898713 8 H 3.947095 4.844804 4.062838 3.500600 3.253555 9 C 2.824654 3.476078 2.900270 3.145586 3.436755 10 H 3.501780 4.194182 3.255824 3.946622 4.059962 11 C 2.961029 3.606507 3.618141 2.209332 2.485062 12 H 3.736069 4.408594 4.385391 2.671728 2.664666 13 H 2.925484 3.255203 3.783406 2.385277 3.034622 14 C 2.209986 2.474024 2.484880 2.961927 3.617241 15 H 2.385603 2.347137 3.033973 2.927697 3.784459 16 H 2.672358 2.711466 2.663284 3.736726 4.383769 6 7 8 9 10 6 H 0.000000 7 C 3.475636 0.000000 8 H 4.192641 1.074473 0.000000 9 C 3.935635 1.394560 2.125765 0.000000 10 H 4.845245 2.125829 2.412602 1.074475 0.000000 11 C 2.473227 1.370307 2.110787 2.412141 3.357516 12 H 2.709300 2.121924 2.427797 3.378812 4.225548 13 H 2.347951 2.127958 3.049989 2.727873 3.787087 14 C 3.609280 2.411982 3.357292 1.370049 2.110490 15 H 3.259825 2.728017 3.787185 2.127845 3.049727 16 H 4.411487 3.378486 4.225052 2.121479 2.427086 11 12 13 14 15 11 C 0.000000 12 H 1.074323 0.000000 13 H 1.070753 1.805565 0.000000 14 C 2.825732 3.894011 2.655038 0.000000 15 H 2.655497 3.690505 2.089348 1.070752 0.000000 16 H 3.893920 4.957587 3.690092 1.074307 1.805629 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 1.529294 -0.689298 -0.229674 2 1 0 2.036184 -1.221435 0.553186 3 1 0 1.424081 -1.225524 -1.150535 4 6 0 1.530211 0.686544 -0.231051 5 1 0 1.424525 1.220785 -1.153018 6 1 0 2.038944 1.219729 0.549869 7 6 0 -1.293129 0.698690 -0.290284 8 1 0 -1.827957 1.208502 -1.070376 9 6 0 -1.294693 -0.695869 -0.290709 10 1 0 -1.830702 -1.204099 -1.071025 11 6 0 -0.426088 1.413076 0.494340 12 1 0 -0.353989 2.479003 0.381329 13 1 0 -0.121550 1.044011 1.452233 14 6 0 -0.429719 -1.412654 0.493557 15 1 0 -0.124866 -1.045334 1.452019 16 1 0 -0.359934 -2.478580 0.379245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442815 3.6238733 2.3540306 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 227.5378189572 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000584 0.000265 0.003305 Ang= 0.39 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=4724156. 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) = -231.603208228 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000063886 -0.000021848 0.000004966 2 1 0.000019617 0.000018260 0.000018008 3 1 -0.000037649 0.000008695 -0.000018292 4 6 -0.000003084 0.000012899 0.000013168 5 1 0.000006245 0.000008317 0.000003396 6 1 -0.000017447 -0.000016969 -0.000010926 7 6 0.000046432 -0.000194725 0.000136700 8 1 0.000003321 -0.000001122 -0.000022235 9 6 -0.000028371 -0.000072932 0.000063139 10 1 -0.000038744 0.000006629 0.000014148 11 6 0.000048198 0.000241001 -0.000164250 12 1 0.000014319 0.000030867 -0.000016198 13 1 0.000017184 -0.000012667 -0.000042205 14 6 -0.000057767 0.000039396 0.000007422 15 1 -0.000034686 -0.000025612 0.000007897 16 1 -0.000001454 -0.000020190 0.000005263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241001 RMS 0.000060913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310182 RMS 0.000041609 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 29 30 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08708 0.00195 0.01389 0.01881 0.02157 Eigenvalues --- 0.02692 0.03012 0.03386 0.03972 0.04503 Eigenvalues --- 0.04659 0.05418 0.06138 0.06588 0.07755 Eigenvalues --- 0.08168 0.08253 0.08601 0.08812 0.09105 Eigenvalues --- 0.09823 0.11105 0.11900 0.15695 0.16285 Eigenvalues --- 0.19948 0.20752 0.21147 0.37198 0.37200 Eigenvalues --- 0.37221 0.37226 0.37228 0.37231 0.37234 Eigenvalues --- 0.37236 0.37257 0.37491 0.41990 0.43059 Eigenvalues --- 0.45914 0.538481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D37 1 0.59131 0.55063 0.18020 -0.17211 0.17171 D39 D34 D42 R10 R3 1 -0.17134 0.16384 -0.15236 -0.14875 -0.14864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00040 -0.00233 0.00003 -0.08708 2 R2 0.00008 -0.00217 -0.00003 0.00195 3 R3 -0.01502 -0.14864 -0.00004 0.01389 4 R4 -0.33056 0.55063 0.00001 0.01881 5 R5 0.00009 -0.00291 -0.00001 0.02157 6 R6 0.00040 -0.00197 0.00000 0.02692 7 R7 -0.29943 0.59131 0.00000 0.03012 8 R8 0.00048 0.00160 -0.00001 0.03386 9 R9 -0.01830 0.12592 -0.00002 0.03972 10 R10 0.05012 -0.14875 -0.00002 0.04503 11 R11 0.00048 -0.00036 -0.00001 0.04659 12 R12 0.07731 -0.09937 -0.00002 0.05418 13 R13 0.00046 -0.00478 -0.00001 0.06138 14 R14 0.00008 -0.00493 0.00002 0.06588 15 R15 0.00008 -0.00793 0.00001 0.07755 16 R16 0.00046 0.00067 0.00002 0.08168 17 A1 0.00141 -0.00005 -0.00001 0.08253 18 A2 0.02678 0.04301 0.00001 0.08601 19 A3 0.01601 -0.08559 0.00001 0.08812 20 A4 -0.01395 0.02589 0.00002 0.09105 21 A5 -0.04182 -0.06241 0.00000 0.09823 22 A6 -0.00640 -0.01224 -0.00001 0.11105 23 A7 -0.03756 0.03004 -0.00002 0.11900 24 A8 0.05180 0.04507 0.00002 0.15695 25 A9 -0.00188 -0.01246 0.00007 0.16285 26 A10 0.00029 0.00033 -0.00002 0.19948 27 A11 -0.00004 -0.07804 0.00002 0.20752 28 A12 -0.03151 -0.08494 0.00005 0.21147 29 A13 0.04277 -0.02031 0.00000 0.37198 30 A14 0.04343 -0.00671 0.00001 0.37200 31 A15 -0.08373 0.02919 -0.00001 0.37221 32 A16 0.02629 -0.02402 0.00000 0.37226 33 A17 -0.05362 0.03068 0.00001 0.37228 34 A18 0.02736 -0.00215 -0.00002 0.37231 35 A19 -0.01206 -0.02459 0.00002 0.37234 36 A20 -0.01577 -0.01675 0.00001 0.37236 37 A21 -0.01414 -0.12789 0.00002 0.37257 38 A22 0.05175 0.01945 0.00007 0.37491 39 A23 -0.03628 0.03745 -0.00033 0.41990 40 A24 -0.00155 0.01333 -0.00008 0.43059 41 A25 -0.03959 -0.02665 0.00011 0.45914 42 A26 0.00291 -0.11574 -0.00005 0.53848 43 A27 -0.01002 -0.01643 0.000001000.00000 44 A28 0.00269 0.03377 0.000001000.00000 45 A29 0.02446 0.02463 0.000001000.00000 46 A30 -0.00770 0.00719 0.000001000.00000 47 D1 -0.13112 0.18020 0.000001000.00000 48 D2 -0.16672 -0.00399 0.000001000.00000 49 D3 -0.15119 0.08858 0.000001000.00000 50 D4 -0.16630 0.01208 0.000001000.00000 51 D5 -0.20190 -0.17211 0.000001000.00000 52 D6 -0.18637 -0.07955 0.000001000.00000 53 D7 -0.10238 0.08598 0.000001000.00000 54 D8 -0.13798 -0.09821 0.000001000.00000 55 D9 -0.12245 -0.00564 0.000001000.00000 56 D10 0.22856 -0.00638 0.000001000.00000 57 D11 0.22675 -0.01717 0.000001000.00000 58 D12 0.23430 0.00249 0.000001000.00000 59 D13 0.22923 -0.01214 0.000001000.00000 60 D14 0.22742 -0.02293 0.000001000.00000 61 D15 0.23496 -0.00326 0.000001000.00000 62 D16 0.19428 -0.01408 0.000001000.00000 63 D17 0.19247 -0.02488 0.000001000.00000 64 D18 0.20002 -0.00521 0.000001000.00000 65 D19 -0.00638 0.01205 0.000001000.00000 66 D20 -0.05198 0.00816 0.000001000.00000 67 D21 -0.04667 0.02432 0.000001000.00000 68 D22 -0.04782 0.00781 0.000001000.00000 69 D23 -0.09342 0.00391 0.000001000.00000 70 D24 -0.08811 0.02008 0.000001000.00000 71 D25 -0.04888 0.00185 0.000001000.00000 72 D26 -0.09448 -0.00204 0.000001000.00000 73 D27 -0.08917 0.01412 0.000001000.00000 74 D28 -0.04031 -0.01065 0.000001000.00000 75 D29 -0.03613 0.01100 0.000001000.00000 76 D30 -0.05880 -0.02019 0.000001000.00000 77 D31 -0.05461 0.00146 0.000001000.00000 78 D32 0.06427 0.00573 0.000001000.00000 79 D33 0.06027 -0.02359 0.000001000.00000 80 D34 0.09660 0.16384 0.000001000.00000 81 D35 0.08264 0.01360 0.000001000.00000 82 D36 0.07864 -0.01572 0.000001000.00000 83 D37 0.11496 0.17171 0.000001000.00000 84 D38 -0.05600 -0.02555 0.000001000.00000 85 D39 -0.07589 -0.17134 0.000001000.00000 86 D40 -0.02672 0.00240 0.000001000.00000 87 D41 -0.05201 -0.00656 0.000001000.00000 88 D42 -0.07190 -0.15236 0.000001000.00000 89 D43 -0.02274 0.02139 0.000001000.00000 RFO step: Lambda0=1.003142640D-08 Lambda=-9.29308887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150577 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 0.00000 0.00000 0.00001 0.00001 2.02913 R2 2.02350 0.00000 0.00000 0.00001 0.00001 2.02352 R3 2.59997 -0.00001 0.00000 0.00012 0.00012 2.60008 R4 4.17627 -0.00001 0.00000 -0.00097 -0.00097 4.17530 R5 2.02351 0.00000 0.00000 0.00000 0.00000 2.02352 R6 2.02909 0.00001 0.00000 0.00005 0.00005 2.02914 R7 4.17503 0.00001 0.00000 0.00051 0.00051 4.17554 R8 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R9 2.63534 -0.00015 0.00000 -0.00042 -0.00042 2.63492 R10 2.58950 -0.00031 0.00000 -0.00078 -0.00078 2.58873 R11 2.03046 0.00000 0.00000 -0.00002 -0.00002 2.03044 R12 2.58902 -0.00006 0.00000 -0.00013 -0.00013 2.58889 R13 2.03018 -0.00003 0.00000 -0.00008 -0.00008 2.03010 R14 2.02343 0.00003 0.00000 0.00009 0.00009 2.02352 R15 2.02343 0.00003 0.00000 0.00008 0.00008 2.02351 R16 2.03015 -0.00001 0.00000 -0.00003 -0.00003 2.03012 A1 2.00998 0.00000 0.00000 0.00005 0.00005 2.01003 A2 2.08978 0.00002 0.00000 0.00038 0.00038 2.09015 A3 1.58845 0.00002 0.00000 -0.00010 -0.00010 1.58835 A4 2.09437 -0.00001 0.00000 -0.00044 -0.00044 2.09393 A5 1.60123 0.00003 0.00000 0.00062 0.00062 1.60184 A6 1.90523 -0.00007 0.00000 -0.00044 -0.00044 1.90478 A7 2.09407 0.00001 0.00000 -0.00005 -0.00005 2.09402 A8 2.08996 0.00000 0.00000 0.00006 0.00006 2.09001 A9 1.90491 -0.00002 0.00000 -0.00004 -0.00004 1.90486 A10 2.01000 0.00000 0.00000 0.00008 0.00008 2.01007 A11 1.60203 0.00000 0.00000 -0.00074 -0.00073 1.60130 A12 1.58824 0.00001 0.00000 0.00061 0.00061 1.58885 A13 2.06428 -0.00001 0.00000 0.00000 0.00000 2.06428 A14 2.07522 0.00002 0.00000 0.00030 0.00030 2.07552 A15 2.12024 0.00000 0.00000 -0.00020 -0.00020 2.12005 A16 2.06438 -0.00003 0.00000 -0.00015 -0.00015 2.06423 A17 2.12034 0.00000 0.00000 -0.00028 -0.00028 2.12006 A18 2.07511 0.00004 0.00000 0.00043 0.00043 2.07554 A19 1.77300 0.00005 0.00000 0.00033 0.00033 1.77333 A20 1.80525 -0.00002 0.00000 -0.00008 -0.00008 1.80517 A21 1.49927 0.00000 0.00000 0.00003 0.00003 1.49930 A22 2.09381 -0.00003 0.00000 -0.00021 -0.00021 2.09360 A23 2.10890 0.00000 0.00000 -0.00002 -0.00002 2.10888 A24 2.00094 0.00002 0.00000 0.00012 0.00012 2.00106 A25 1.77325 0.00003 0.00000 -0.00022 -0.00022 1.77302 A26 1.49901 0.00001 0.00000 0.00045 0.00045 1.49946 A27 1.80530 -0.00003 0.00000 -0.00003 -0.00003 1.80526 A28 2.10910 -0.00002 0.00000 -0.00038 -0.00038 2.10872 A29 2.09347 0.00001 0.00000 0.00034 0.00034 2.09381 A30 2.00108 0.00001 0.00000 -0.00006 -0.00006 2.00102 D1 2.68094 0.00000 0.00000 -0.00176 -0.00176 2.67917 D2 0.00153 -0.00001 0.00000 -0.00199 -0.00199 -0.00046 D3 -1.79070 -0.00001 0.00000 -0.00274 -0.00274 -1.79345 D4 0.00127 -0.00002 0.00000 -0.00175 -0.00175 -0.00048 D5 -2.67814 -0.00003 0.00000 -0.00197 -0.00197 -2.68011 D6 1.81281 -0.00003 0.00000 -0.00273 -0.00273 1.81008 D7 -1.80963 -0.00001 0.00000 -0.00200 -0.00200 -1.81163 D8 1.79415 -0.00002 0.00000 -0.00222 -0.00222 1.79192 D9 0.00191 -0.00002 0.00000 -0.00298 -0.00298 -0.00107 D10 3.01125 0.00000 0.00000 0.00325 0.00325 3.01450 D11 0.90532 0.00002 0.00000 0.00356 0.00356 0.90888 D12 -1.09099 0.00001 0.00000 0.00351 0.00351 -1.08748 D13 -1.26106 0.00000 0.00000 0.00332 0.00332 -1.25775 D14 2.91619 0.00002 0.00000 0.00362 0.00362 2.91981 D15 0.91988 0.00001 0.00000 0.00358 0.00358 0.92346 D16 0.88032 -0.00001 0.00000 0.00299 0.00299 0.88331 D17 -1.22561 0.00001 0.00000 0.00330 0.00330 -1.22232 D18 3.06126 0.00000 0.00000 0.00325 0.00325 3.06451 D19 -0.88366 -0.00002 0.00000 0.00221 0.00221 -0.88145 D20 -3.06485 0.00000 0.00000 0.00234 0.00234 -3.06251 D21 1.22211 -0.00002 0.00000 0.00221 0.00221 1.22432 D22 1.25766 -0.00002 0.00000 0.00183 0.00183 1.25948 D23 -0.92353 0.00000 0.00000 0.00195 0.00195 -0.92158 D24 -2.91976 -0.00002 0.00000 0.00183 0.00183 -2.91793 D25 -3.01463 -0.00002 0.00000 0.00191 0.00191 -3.01272 D26 1.08737 0.00000 0.00000 0.00203 0.00203 1.08940 D27 -0.90886 -0.00002 0.00000 0.00190 0.00190 -0.90696 D28 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D29 2.90837 0.00001 0.00000 0.00016 0.00016 2.90853 D30 -2.90814 -0.00002 0.00000 -0.00041 -0.00041 -2.90855 D31 0.00032 0.00000 0.00000 -0.00038 -0.00038 -0.00006 D32 -1.88045 0.00001 0.00000 -0.00055 -0.00055 -1.88100 D33 0.09308 0.00000 0.00000 -0.00052 -0.00052 0.09257 D34 2.79452 -0.00003 0.00000 -0.00078 -0.00078 2.79374 D35 1.02618 0.00002 0.00000 -0.00005 -0.00005 1.02613 D36 2.99972 0.00001 0.00000 -0.00001 -0.00001 2.99970 D37 -0.58203 -0.00001 0.00000 -0.00028 -0.00028 -0.58230 D38 -1.02556 -0.00003 0.00000 -0.00090 -0.00090 -1.02646 D39 0.58253 -0.00001 0.00000 -0.00058 -0.00058 0.58195 D40 -2.99917 -0.00002 0.00000 -0.00086 -0.00086 -3.00003 D41 1.88150 -0.00003 0.00000 -0.00094 -0.00094 1.88056 D42 -2.79359 0.00000 0.00000 -0.00063 -0.00063 -2.79422 D43 -0.09211 -0.00001 0.00000 -0.00090 -0.00090 -0.09301 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005860 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-4.596585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233900 0.893808 1.917292 2 1 0 3.059258 0.207863 1.882006 3 1 0 2.501885 1.930268 1.893954 4 6 0 1.045836 0.503742 2.491282 5 1 0 0.390098 1.236768 2.914711 6 1 0 0.950841 -0.484552 2.900233 7 6 0 -0.326048 1.143307 0.106833 8 1 0 -1.143122 1.841065 0.108134 9 6 0 0.878266 1.537564 -0.474861 10 1 0 0.940362 2.523172 -0.898174 11 6 0 -0.407157 0.026783 0.896396 12 1 0 -1.311299 -0.183188 1.437247 13 1 0 0.205233 -0.829509 0.700544 14 6 0 2.032630 0.825472 -0.281934 15 1 0 2.008267 -0.239173 -0.169947 16 1 0 2.969874 1.217989 -0.630655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073770 0.000000 3 H 1.070798 1.810383 0.000000 4 C 1.375905 2.124295 2.124113 0.000000 5 H 2.124164 3.041306 2.445922 1.070799 0.000000 6 H 2.124215 2.441648 3.041330 1.073774 1.810410 7 C 3.145369 3.935300 3.436615 2.824306 2.899272 8 H 3.946471 4.844994 4.059950 3.501337 3.254660 9 C 2.823927 3.475579 2.898559 3.145612 3.437730 10 H 3.500703 4.192824 3.253594 3.946851 4.061492 11 C 2.961275 3.608358 3.616754 2.209602 2.484607 12 H 3.736148 4.410499 4.383566 2.671881 2.663442 13 H 2.926737 3.258443 3.783545 2.385564 3.034174 14 C 2.209474 2.473467 2.485008 2.961081 3.617405 15 H 2.385608 2.348389 3.034769 2.925806 3.783119 16 H 2.671851 2.709578 2.664584 3.736116 4.384657 6 7 8 9 10 6 H 0.000000 7 C 3.476126 0.000000 8 H 4.193923 1.074467 0.000000 9 C 3.935160 1.394338 2.125561 0.000000 10 H 4.845040 2.125527 2.412226 1.074465 0.000000 11 C 2.474063 1.369895 2.110597 2.411456 3.356821 12 H 2.710798 2.121393 2.427431 3.378068 4.224755 13 H 2.348097 2.127617 3.049750 2.727193 3.786395 14 C 3.607300 2.411539 3.356931 1.369982 2.110684 15 H 3.256435 2.727065 3.786288 2.127597 3.049802 16 H 4.409344 3.378249 4.225017 2.121608 2.427753 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.070801 1.805639 0.000000 14 C 2.824699 3.892922 2.653979 0.000000 15 H 2.653695 3.688594 2.087387 1.070796 0.000000 16 H 3.892967 4.956608 3.688845 1.074292 1.805620 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 1.529666 -0.687800 -0.230742 2 1 0 2.037744 -1.221246 0.550458 3 1 0 1.423577 -1.222214 -1.152565 4 6 0 1.529796 0.688104 -0.229928 5 1 0 1.424258 1.223707 -1.151124 6 1 0 2.037661 1.220401 0.552200 7 6 0 -1.293841 0.696958 -0.290744 8 1 0 -1.829367 1.205728 -1.071029 9 6 0 -1.293612 -0.697380 -0.290545 10 1 0 -1.828949 -1.206498 -1.070728 11 6 0 -0.428253 1.412364 0.493835 12 1 0 -0.357463 2.478287 0.380355 13 1 0 -0.123950 1.044035 1.452140 14 6 0 -0.427690 -1.412335 0.494229 15 1 0 -0.123289 -1.043352 1.452246 16 1 0 -0.356624 -2.478320 0.381413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459108 3.6240833 2.3547016 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 227.5603082573 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000019 -0.000578 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208507 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000009217 -0.000010804 -0.000003318 2 1 -0.000007801 0.000000588 0.000002372 3 1 0.000003240 -0.000001219 -0.000001812 4 6 0.000012125 0.000002061 -0.000006997 5 1 0.000004958 -0.000000392 -0.000001724 6 1 -0.000007549 0.000007910 -0.000001346 7 6 -0.000050367 0.000062019 -0.000030717 8 1 -0.000002220 0.000002013 0.000006447 9 6 0.000044182 0.000053835 -0.000051773 10 1 0.000011602 0.000000797 -0.000010691 11 6 -0.000034370 -0.000110016 0.000078605 12 1 -0.000002223 -0.000015927 0.000010369 13 1 -0.000003889 0.000013023 0.000001729 14 6 0.000039332 -0.000019580 0.000005399 15 1 0.000004904 0.000006518 -0.000003561 16 1 -0.000002709 0.000009174 0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110016 RMS 0.000028136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127387 RMS 0.000019695 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 29 30 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08691 0.00148 0.01403 0.01869 0.02168 Eigenvalues --- 0.02689 0.02977 0.03389 0.03972 0.04492 Eigenvalues --- 0.04682 0.05419 0.06187 0.06596 0.07752 Eigenvalues --- 0.08163 0.08250 0.08597 0.08784 0.09097 Eigenvalues --- 0.09804 0.11088 0.11852 0.15696 0.16297 Eigenvalues --- 0.19940 0.20774 0.21099 0.37198 0.37203 Eigenvalues --- 0.37221 0.37225 0.37228 0.37231 0.37234 Eigenvalues --- 0.37238 0.37259 0.37525 0.42166 0.43253 Eigenvalues --- 0.46251 0.545301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D37 1 0.58749 0.55378 0.18076 -0.17178 0.17177 D39 D34 D42 R3 R10 1 -0.17109 0.16529 -0.15209 -0.14992 -0.14838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00040 -0.00240 -0.00001 -0.08691 2 R2 0.00008 -0.00230 0.00001 0.00148 3 R3 -0.01463 -0.14992 0.00000 0.01403 4 R4 -0.33145 0.55378 -0.00001 0.01869 5 R5 0.00008 -0.00286 0.00000 0.02168 6 R6 0.00040 -0.00192 0.00000 0.02689 7 R7 -0.30016 0.58749 0.00000 0.02977 8 R8 0.00047 0.00157 0.00000 0.03389 9 R9 -0.01831 0.12696 0.00000 0.03972 10 R10 0.05032 -0.14838 0.00001 0.04492 11 R11 0.00047 -0.00038 -0.00001 0.04682 12 R12 0.07756 -0.09959 0.00000 0.05419 13 R13 0.00045 -0.00496 0.00001 0.06187 14 R14 0.00008 -0.00501 0.00000 0.06596 15 R15 0.00008 -0.00797 -0.00002 0.07752 16 R16 0.00045 0.00044 0.00000 0.08163 17 A1 0.00143 0.00020 0.00000 0.08250 18 A2 0.02659 0.04225 0.00000 0.08597 19 A3 0.01646 -0.08545 0.00000 0.08784 20 A4 -0.01410 0.02679 0.00000 0.09097 21 A5 -0.04144 -0.06274 -0.00001 0.09804 22 A6 -0.00648 -0.01287 0.00000 0.11088 23 A7 -0.03773 0.03032 0.00000 0.11852 24 A8 0.05162 0.04422 0.00000 0.15696 25 A9 -0.00191 -0.01207 -0.00002 0.16297 26 A10 0.00031 0.00053 -0.00001 0.19940 27 A11 0.00034 -0.07681 -0.00002 0.20774 28 A12 -0.03113 -0.08576 -0.00002 0.21099 29 A13 0.04276 -0.02068 0.00000 0.37198 30 A14 0.04342 -0.00561 -0.00001 0.37203 31 A15 -0.08365 0.02818 0.00000 0.37221 32 A16 0.02626 -0.02381 0.00000 0.37225 33 A17 -0.05353 0.02996 -0.00001 0.37228 34 A18 0.02736 -0.00164 0.00001 0.37231 35 A19 -0.01181 -0.02338 0.00000 0.37234 36 A20 -0.01567 -0.01841 0.00001 0.37238 37 A21 -0.01366 -0.12788 -0.00001 0.37259 38 A22 0.05155 0.01965 -0.00003 0.37525 39 A23 -0.03642 0.03678 0.00017 0.42166 40 A24 -0.00154 0.01399 0.00002 0.43253 41 A25 -0.03958 -0.02613 -0.00003 0.46251 42 A26 0.00348 -0.11655 0.00005 0.54530 43 A27 -0.00982 -0.01703 0.000001000.00000 44 A28 0.00258 0.03412 0.000001000.00000 45 A29 0.02427 0.02358 0.000001000.00000 46 A30 -0.00770 0.00835 0.000001000.00000 47 D1 -0.13239 0.18076 0.000001000.00000 48 D2 -0.16721 -0.00265 0.000001000.00000 49 D3 -0.15207 0.09110 0.000001000.00000 50 D4 -0.16679 0.01163 0.000001000.00000 51 D5 -0.20160 -0.17178 0.000001000.00000 52 D6 -0.18646 -0.07803 0.000001000.00000 53 D7 -0.10325 0.08589 0.000001000.00000 54 D8 -0.13806 -0.09752 0.000001000.00000 55 D9 -0.12292 -0.00377 0.000001000.00000 56 D10 0.22853 -0.00824 0.000001000.00000 57 D11 0.22673 -0.01925 0.000001000.00000 58 D12 0.23415 -0.00054 0.000001000.00000 59 D13 0.22925 -0.01382 0.000001000.00000 60 D14 0.22745 -0.02483 0.000001000.00000 61 D15 0.23487 -0.00612 0.000001000.00000 62 D16 0.19430 -0.01507 0.000001000.00000 63 D17 0.19250 -0.02608 0.000001000.00000 64 D18 0.19991 -0.00737 0.000001000.00000 65 D19 -0.00572 0.00997 0.000001000.00000 66 D20 -0.05124 0.00602 0.000001000.00000 67 D21 -0.04606 0.02155 0.000001000.00000 68 D22 -0.04718 0.00672 0.000001000.00000 69 D23 -0.09270 0.00276 0.000001000.00000 70 D24 -0.08752 0.01829 0.000001000.00000 71 D25 -0.04817 0.00099 0.000001000.00000 72 D26 -0.09370 -0.00297 0.000001000.00000 73 D27 -0.08852 0.01256 0.000001000.00000 74 D28 -0.04040 -0.01132 0.000001000.00000 75 D29 -0.03596 0.01039 0.000001000.00000 76 D30 -0.05921 -0.01966 0.000001000.00000 77 D31 -0.05476 0.00204 0.000001000.00000 78 D32 0.06355 0.00778 0.000001000.00000 79 D33 0.05977 -0.02263 0.000001000.00000 80 D34 0.09521 0.16529 0.000001000.00000 81 D35 0.08225 0.01426 0.000001000.00000 82 D36 0.07846 -0.01615 0.000001000.00000 83 D37 0.11391 0.17177 0.000001000.00000 84 D38 -0.05558 -0.02478 0.000001000.00000 85 D39 -0.07480 -0.17109 0.000001000.00000 86 D40 -0.02645 0.00404 0.000001000.00000 87 D41 -0.05134 -0.00578 0.000001000.00000 88 D42 -0.07056 -0.15209 0.000001000.00000 89 D43 -0.02222 0.02305 0.000001000.00000 RFO step: Lambda0=1.499190917D-09 Lambda=-1.21288341D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044822 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00001 0.00000 -0.00001 -0.00001 2.02912 R2 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R3 2.60008 0.00000 0.00000 -0.00003 -0.00003 2.60005 R4 4.17530 0.00000 0.00000 0.00024 0.00024 4.17554 R5 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R6 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R7 4.17554 0.00000 0.00000 -0.00012 -0.00012 4.17542 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63492 0.00011 0.00000 0.00019 0.00019 2.63510 R10 2.58873 0.00013 0.00000 0.00024 0.00024 2.58897 R11 2.03044 0.00001 0.00000 0.00001 0.00001 2.03046 R12 2.58889 0.00004 0.00000 0.00008 0.00008 2.58897 R13 2.03010 0.00001 0.00000 0.00002 0.00002 2.03012 R14 2.02352 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R15 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02350 R16 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 A1 2.01003 0.00000 0.00000 0.00002 0.00002 2.01005 A2 2.09015 -0.00001 0.00000 -0.00006 -0.00006 2.09010 A3 1.58835 0.00000 0.00000 0.00012 0.00012 1.58847 A4 2.09393 0.00000 0.00000 0.00005 0.00005 2.09398 A5 1.60184 -0.00002 0.00000 -0.00025 -0.00025 1.60159 A6 1.90478 0.00003 0.00000 0.00010 0.00010 1.90488 A7 2.09402 -0.00001 0.00000 -0.00005 -0.00005 2.09397 A8 2.09001 0.00000 0.00000 0.00006 0.00006 2.09007 A9 1.90486 0.00002 0.00000 0.00002 0.00002 1.90489 A10 2.01007 0.00000 0.00000 -0.00001 -0.00001 2.01006 A11 1.60130 0.00000 0.00000 0.00022 0.00022 1.60152 A12 1.58885 -0.00002 0.00000 -0.00023 -0.00023 1.58862 A13 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 A14 2.07552 -0.00001 0.00000 -0.00006 -0.00006 2.07546 A15 2.12005 0.00001 0.00000 0.00003 0.00003 2.12008 A16 2.06423 0.00002 0.00000 0.00006 0.00006 2.06428 A17 2.12006 -0.00001 0.00000 0.00003 0.00003 2.12009 A18 2.07554 -0.00001 0.00000 -0.00008 -0.00008 2.07546 A19 1.77333 -0.00003 0.00000 -0.00014 -0.00014 1.77319 A20 1.80517 0.00001 0.00000 0.00000 0.00000 1.80517 A21 1.49930 0.00000 0.00000 0.00004 0.00004 1.49934 A22 2.09360 0.00002 0.00000 0.00012 0.00012 2.09372 A23 2.10888 -0.00001 0.00000 -0.00009 -0.00009 2.10879 A24 2.00106 -0.00001 0.00000 0.00000 0.00000 2.00106 A25 1.77302 -0.00001 0.00000 0.00009 0.00009 1.77311 A26 1.49946 0.00000 0.00000 -0.00012 -0.00012 1.49934 A27 1.80526 0.00001 0.00000 -0.00004 -0.00004 1.80523 A28 2.10872 0.00001 0.00000 0.00006 0.00006 2.10878 A29 2.09381 0.00000 0.00000 -0.00007 -0.00007 2.09374 A30 2.00102 0.00000 0.00000 0.00005 0.00005 2.00107 D1 2.67917 -0.00001 0.00000 0.00048 0.00048 2.67965 D2 -0.00046 0.00000 0.00000 0.00049 0.00049 0.00004 D3 -1.79345 0.00000 0.00000 0.00074 0.00074 -1.79271 D4 -0.00048 0.00000 0.00000 0.00045 0.00045 -0.00003 D5 -2.68011 0.00000 0.00000 0.00046 0.00046 -2.67965 D6 1.81008 0.00001 0.00000 0.00071 0.00071 1.81080 D7 -1.81163 0.00000 0.00000 0.00067 0.00067 -1.81096 D8 1.79192 0.00001 0.00000 0.00069 0.00069 1.79261 D9 -0.00107 0.00001 0.00000 0.00093 0.00093 -0.00013 D10 3.01450 0.00000 0.00000 -0.00086 -0.00086 3.01365 D11 0.90888 0.00000 0.00000 -0.00089 -0.00089 0.90798 D12 -1.08748 0.00000 0.00000 -0.00092 -0.00092 -1.08840 D13 -1.25775 0.00000 0.00000 -0.00084 -0.00084 -1.25859 D14 2.91981 0.00000 0.00000 -0.00088 -0.00088 2.91893 D15 0.92346 0.00000 0.00000 -0.00090 -0.00090 0.92255 D16 0.88331 0.00001 0.00000 -0.00087 -0.00087 0.88244 D17 -1.22232 0.00000 0.00000 -0.00091 -0.00091 -1.22323 D18 3.06451 0.00000 0.00000 -0.00093 -0.00093 3.06358 D19 -0.88145 0.00001 0.00000 -0.00076 -0.00076 -0.88221 D20 -3.06251 0.00000 0.00000 -0.00084 -0.00084 -3.06335 D21 1.22432 0.00000 0.00000 -0.00085 -0.00085 1.22347 D22 1.25948 0.00000 0.00000 -0.00071 -0.00071 1.25877 D23 -0.92158 -0.00001 0.00000 -0.00079 -0.00079 -0.92237 D24 -2.91793 0.00000 0.00000 -0.00080 -0.00080 -2.91873 D25 -3.01272 0.00000 0.00000 -0.00073 -0.00073 -3.01345 D26 1.08940 -0.00001 0.00000 -0.00080 -0.00080 1.08860 D27 -0.90696 0.00000 0.00000 -0.00081 -0.00081 -0.90777 D28 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D29 2.90853 -0.00001 0.00000 -0.00006 -0.00006 2.90847 D30 -2.90855 0.00001 0.00000 0.00004 0.00004 -2.90851 D31 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00001 D32 -1.88100 -0.00001 0.00000 0.00020 0.00020 -1.88080 D33 0.09257 0.00000 0.00000 0.00016 0.00016 0.09273 D34 2.79374 0.00001 0.00000 0.00026 0.00026 2.79401 D35 1.02613 -0.00001 0.00000 0.00007 0.00007 1.02621 D36 2.99970 -0.00001 0.00000 0.00003 0.00003 2.99974 D37 -0.58230 0.00000 0.00000 0.00013 0.00013 -0.58217 D38 -1.02646 0.00002 0.00000 0.00023 0.00023 -1.02623 D39 0.58195 0.00001 0.00000 0.00015 0.00015 0.58210 D40 -3.00003 0.00001 0.00000 0.00025 0.00025 -2.99978 D41 1.88056 0.00001 0.00000 0.00028 0.00028 1.88085 D42 -2.79422 0.00000 0.00000 0.00021 0.00021 -2.79401 D43 -0.09301 0.00001 0.00000 0.00031 0.00031 -0.09270 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-5.989666D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 1.5424 1.5401 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2095 2.2 1.5101 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(4,11) 2.2096 2.1792 1.55 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0745 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3943 1.399 1.3703 -DE/DX = 0.0001 ! ! R10 R(7,11) 1.3699 1.3999 1.5285 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0745 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(9,14) 1.37 1.3999 1.5569 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1665 109.7078 109.9769 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7569 105.0618 108.4783 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.0057 107.6163 112.6662 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9734 113.1006 108.7545 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.7788 108.6935 104.5206 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.136 112.4596 112.3322 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9783 113.1006 104.6316 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.749 105.0618 112.9452 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.1407 111.0966 111.7854 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1687 109.7078 110.0457 -DE/DX = 0.0 ! ! A11 A(5,4,11) 91.7477 109.4914 112.2259 -DE/DX = 0.0 ! ! A12 A(6,4,11) 91.0343 108.1931 105.3648 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.2744 115.2829 122.2755 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.9185 115.4705 122.4095 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.4697 129.1661 115.207 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.2714 115.2829 120.4574 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.4704 129.1661 119.044 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9196 115.4705 120.4953 -DE/DX = 0.0 ! ! A19 A(4,11,7) 101.6044 111.1935 112.6193 -DE/DX = 0.0 ! ! A20 A(4,11,12) 103.4287 111.1524 107.3027 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.9035 106.999 109.803 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.9542 105.2855 112.9866 -DE/DX = 0.0 ! ! A23 A(7,11,13) 120.8297 112.3708 104.051 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6522 109.9028 110.0612 -DE/DX = 0.0 ! ! A25 A(1,14,9) 101.5868 109.9985 104.1723 -DE/DX = 0.0 ! ! A26 A(1,14,15) 85.9128 107.0933 112.6033 -DE/DX = 0.0 ! ! A27 A(1,14,16) 103.4341 112.278 109.3177 -DE/DX = 0.0 ! ! A28 A(9,14,15) 120.8207 112.3708 112.1664 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9665 105.2855 109.7799 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6499 109.9028 108.7086 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 153.5053 119.6334 82.3535 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0261 0.0 -37.3307 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.7569 -116.7678 -155.9548 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0276 0.0 -37.2423 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -153.559 -119.6334 -156.9265 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.7102 123.5988 84.4494 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -103.7989 -123.5988 -152.4396 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.6697 116.7678 87.8762 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0611 0.0 -30.7479 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 172.7183 143.865 -172.1891 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 52.0748 21.4766 66.0313 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.3079 -99.2451 -54.9068 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -72.0636 -97.387 -52.808 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.2929 140.2246 -174.5876 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.9102 19.5028 64.4743 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 50.6098 28.6328 64.9312 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -70.0336 -93.7556 -56.8483 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.5836 145.5226 -177.7865 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.5034 -28.8792 -26.3487 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.469 -145.8287 -151.3018 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 70.1482 94.1725 89.0921 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) 72.1631 96.758 90.8567 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -52.8025 -20.1915 -34.0964 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -167.1853 -140.1902 -153.7026 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) -172.6163 -143.7124 -149.3885 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 62.418 99.3381 85.6585 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -51.9648 -20.6607 -33.9477 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0025 0.0 -9.2218 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6467 176.5511 171.4347 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6477 -176.5511 167.0831 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0036 0.0 -12.2605 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7736 -141.0126 -134.103 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 5.3036 -20.5359 -12.3175 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 160.0698 99.0754 107.0407 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 58.793 35.5331 49.5977 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 171.8703 156.0098 171.3831 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -33.3636 -84.3788 -69.2587 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -58.8118 -34.8326 -43.6964 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 33.3431 84.3788 78.372 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -171.8889 -156.0098 -160.6583 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 107.7482 141.7131 136.9603 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -160.0969 -99.0754 -100.9713 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -5.3289 20.5359 19.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233900 0.893808 1.917292 2 1 0 3.059258 0.207863 1.882006 3 1 0 2.501885 1.930268 1.893954 4 6 0 1.045836 0.503742 2.491282 5 1 0 0.390098 1.236768 2.914711 6 1 0 0.950841 -0.484552 2.900233 7 6 0 -0.326048 1.143307 0.106833 8 1 0 -1.143122 1.841065 0.108134 9 6 0 0.878266 1.537564 -0.474861 10 1 0 0.940362 2.523172 -0.898174 11 6 0 -0.407157 0.026783 0.896396 12 1 0 -1.311299 -0.183188 1.437247 13 1 0 0.205233 -0.829509 0.700544 14 6 0 2.032630 0.825472 -0.281934 15 1 0 2.008267 -0.239173 -0.169947 16 1 0 2.969874 1.217989 -0.630655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073770 0.000000 3 H 1.070798 1.810383 0.000000 4 C 1.375905 2.124295 2.124113 0.000000 5 H 2.124164 3.041306 2.445922 1.070799 0.000000 6 H 2.124215 2.441648 3.041330 1.073774 1.810410 7 C 3.145369 3.935300 3.436615 2.824306 2.899272 8 H 3.946471 4.844994 4.059950 3.501337 3.254660 9 C 2.823927 3.475579 2.898559 3.145612 3.437730 10 H 3.500703 4.192824 3.253594 3.946851 4.061492 11 C 2.961275 3.608358 3.616754 2.209602 2.484607 12 H 3.736148 4.410499 4.383566 2.671881 2.663442 13 H 2.926737 3.258443 3.783545 2.385564 3.034174 14 C 2.209474 2.473467 2.485008 2.961081 3.617405 15 H 2.385608 2.348389 3.034769 2.925806 3.783119 16 H 2.671851 2.709578 2.664584 3.736116 4.384657 6 7 8 9 10 6 H 0.000000 7 C 3.476126 0.000000 8 H 4.193923 1.074467 0.000000 9 C 3.935160 1.394338 2.125561 0.000000 10 H 4.845040 2.125527 2.412226 1.074465 0.000000 11 C 2.474063 1.369895 2.110597 2.411456 3.356821 12 H 2.710798 2.121393 2.427431 3.378068 4.224755 13 H 2.348097 2.127617 3.049750 2.727193 3.786395 14 C 3.607300 2.411539 3.356931 1.369982 2.110684 15 H 3.256435 2.727065 3.786288 2.127597 3.049802 16 H 4.409344 3.378249 4.225017 2.121608 2.427753 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.070801 1.805639 0.000000 14 C 2.824699 3.892922 2.653979 0.000000 15 H 2.653695 3.688594 2.087387 1.070796 0.000000 16 H 3.892967 4.956608 3.688845 1.074292 1.805620 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 1.529666 -0.687800 -0.230742 2 1 0 2.037744 -1.221246 0.550458 3 1 0 1.423577 -1.222214 -1.152565 4 6 0 1.529796 0.688104 -0.229928 5 1 0 1.424258 1.223707 -1.151124 6 1 0 2.037661 1.220401 0.552200 7 6 0 -1.293841 0.696958 -0.290744 8 1 0 -1.829367 1.205728 -1.071029 9 6 0 -1.293612 -0.697380 -0.290545 10 1 0 -1.828949 -1.206498 -1.070728 11 6 0 -0.428253 1.412364 0.493835 12 1 0 -0.357463 2.478287 0.380355 13 1 0 -0.123950 1.044035 1.452140 14 6 0 -0.427690 -1.412335 0.494229 15 1 0 -0.123289 -1.043352 1.452246 16 1 0 -0.356624 -2.478320 0.381413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459108 3.6240833 2.3547016 ********************************************************************** 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 -- -11.17186 -11.17139 -11.16236 -11.16213 -11.15592 Alpha occ. eigenvalues -- -11.15552 -1.09756 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67581 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47760 -0.30293 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32855 0.33399 0.33555 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44672 0.49576 0.53393 Alpha virt. eigenvalues -- 0.60230 0.66371 0.83949 0.88183 0.92837 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00718 1.02730 1.06613 Alpha virt. eigenvalues -- 1.08581 1.08639 1.10665 1.12709 1.18705 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31995 1.32448 1.33319 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39956 1.42615 1.44080 Alpha virt. eigenvalues -- 1.47231 1.52611 1.57274 1.63121 1.67555 Alpha virt. eigenvalues -- 1.78628 1.88042 1.92909 2.21314 2.29896 Alpha virt. eigenvalues -- 2.77302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343555 0.392404 0.396615 0.439437 -0.046142 -0.049511 2 H 0.392404 0.478565 -0.024573 -0.049492 0.002163 -0.002414 3 H 0.396615 -0.024573 0.461743 -0.046149 -0.002517 0.002165 4 C 0.439437 -0.049492 -0.046149 5.343589 0.396630 0.392399 5 H -0.046142 0.002163 -0.002517 0.396630 0.461712 -0.024574 6 H -0.049511 -0.002414 0.002165 0.392399 -0.024574 0.478621 7 C -0.023501 0.000116 0.000718 -0.028676 -0.003435 0.000492 8 H -0.000030 0.000001 0.000006 0.000679 0.000067 -0.000006 9 C -0.028703 0.000490 -0.003435 -0.023488 0.000716 0.000116 10 H 0.000678 -0.000007 0.000068 -0.000030 0.000006 0.000001 11 C -0.016148 0.001090 0.000841 0.057178 -0.010066 -0.010760 12 H 0.000407 -0.000009 -0.000011 -0.005134 -0.000223 -0.000034 13 H -0.004674 0.000160 0.000012 -0.018153 0.000589 -0.001609 14 C 0.057187 -0.010783 -0.010057 -0.016165 0.000842 0.001089 15 H -0.018159 -0.001612 0.000591 -0.004683 0.000012 0.000161 16 H -0.005134 -0.000034 -0.000222 0.000407 -0.000011 -0.000009 7 8 9 10 11 12 1 C -0.023501 -0.000030 -0.028703 0.000678 -0.016148 0.000407 2 H 0.000116 0.000001 0.000490 -0.000007 0.001090 -0.000009 3 H 0.000718 0.000006 -0.003435 0.000068 0.000841 -0.000011 4 C -0.028676 0.000679 -0.023488 -0.000030 0.057178 -0.005134 5 H -0.003435 0.000067 0.000716 0.000006 -0.010066 -0.000223 6 H 0.000492 -0.000006 0.000116 0.000001 -0.010760 -0.000034 7 C 5.237816 0.406099 0.426728 -0.038924 0.464819 -0.046129 8 H 0.406099 0.451153 -0.038919 -0.001635 -0.038990 -0.002549 9 C 0.426728 -0.038919 5.237790 0.406088 -0.101984 0.003351 10 H -0.038924 -0.001635 0.406088 0.451165 0.002422 -0.000044 11 C 0.464819 -0.038990 -0.101984 0.002422 5.307991 0.391050 12 H -0.046129 -0.002549 0.003351 -0.000044 0.391050 0.470338 13 H -0.053653 0.001903 0.000360 0.000042 0.400330 -0.024169 14 C -0.101959 0.002420 0.464834 -0.038984 -0.029704 0.000195 15 H 0.000360 0.000042 -0.053662 0.001903 -0.000047 -0.000035 16 H 0.003349 -0.000044 -0.046099 -0.002546 0.000195 -0.000001 13 14 15 16 1 C -0.004674 0.057187 -0.018159 -0.005134 2 H 0.000160 -0.010783 -0.001612 -0.000034 3 H 0.000012 -0.010057 0.000591 -0.000222 4 C -0.018153 -0.016165 -0.004683 0.000407 5 H 0.000589 0.000842 0.000012 -0.000011 6 H -0.001609 0.001089 0.000161 -0.000009 7 C -0.053653 -0.101959 0.000360 0.003349 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000360 0.464834 -0.053662 -0.046099 10 H 0.000042 -0.038984 0.001903 -0.002546 11 C 0.400330 -0.029704 -0.000047 0.000195 12 H -0.024169 0.000195 -0.000035 -0.000001 13 H 0.464855 -0.000049 0.004267 -0.000035 14 C -0.000049 5.308015 0.400327 0.391036 15 H 0.004267 0.400327 0.464891 -0.024173 16 H -0.000035 0.391036 -0.024173 0.470308 Mulliken charges: 1 1 C -0.438281 2 H 0.213936 3 H 0.224206 4 C -0.438350 5 H 0.224231 6 H 0.213874 7 C -0.244221 8 H 0.219804 9 C -0.244183 10 H 0.219796 11 C -0.418216 12 H 0.212996 13 H 0.229825 14 C -0.418246 15 H 0.229818 16 H 0.213011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000139 4 C -0.000245 7 C -0.024418 9 C -0.024387 11 C 0.024605 14 C 0.024584 Electronic spatial extent (au): = 597.2132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5718 Y= -0.0003 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4371 YY= -35.8801 ZZ= -37.4482 XY= -0.0014 XZ= 3.1311 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8487 YY= 2.7084 ZZ= 1.1402 XY= -0.0014 XZ= 3.1311 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5911 YYY= -0.0017 ZZZ= 0.4228 XYY= 1.5821 XXY= -0.0023 XXZ= -2.4915 XZZ= 1.1421 YZZ= 0.0013 YYZ= -1.1550 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1584 YYYY= -301.8331 ZZZZ= -99.5520 XXXY= -0.0093 XXXZ= 20.6186 YYYX= -0.0056 YYYZ= -0.0128 ZZZX= 4.3658 ZZZY= 0.0064 XXYY= -119.1797 XXZZ= -80.2012 YYZZ= -69.6627 XXYZ= -0.0011 YYXZ= 5.4927 ZZXY= 0.0014 N-N= 2.275603082573D+02 E-N=-9.934215892081D+02 KE= 2.311847911925D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|CYK13|16-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| 3-5-2 TS opt QST2 3||0,1|C,2.2339003431,0.8938084745,1.9172921782|H,3. 0592576355,0.2078627553,1.8820056891|H,2.5018854557,1.9302681385,1.893 954498|C,1.0458355159,0.5037424661,2.4912819642|H,0.3900976142,1.23676 81567,2.9147109516|H,0.9508410808,-0.4845517706,2.9002330745|C,-0.3260 478349,1.1433066236,0.1068326723|H,-1.1431223144,1.8410647516,0.108134 0919|C,0.8782664557,1.5375638499,-0.4748613651|H,0.9403624253,2.523172 4455,-0.8981742829|C,-0.4071573036,0.0267834788,0.896395839|H,-1.31129 91119,-0.1831877186,1.4372470105|H,0.2052326863,-0.8295086333,0.700544 0018|C,2.0326297242,0.8254720432,-0.2819340445|H,2.0082671865,-0.23917 34676,-0.1699470692|H,2.9698737417,1.2179892765,-0.6306553393||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=3.685e-009|RMSF=2.814 e-005|Dipole=0.1119811,-0.0703517,0.1837593|Quadrupole=1.2099763,1.685 0152,-2.8949914,-0.4672858,-1.9814083,-1.1887247|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 13:35:12 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.chk" ------------------- 3-5-2 TS opt QST2 3 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2339003431,0.8938084745,1.9172921782 H,0,3.0592576355,0.2078627553,1.8820056891 H,0,2.5018854557,1.9302681385,1.893954498 C,0,1.0458355159,0.5037424661,2.4912819642 H,0,0.3900976142,1.2367681567,2.9147109516 H,0,0.9508410808,-0.4845517706,2.9002330745 C,0,-0.3260478349,1.1433066236,0.1068326723 H,0,-1.1431223144,1.8410647516,0.1081340919 C,0,0.8782664557,1.5375638499,-0.4748613651 H,0,0.9403624253,2.5231724455,-0.8981742829 C,0,-0.4071573036,0.0267834788,0.896395839 H,0,-1.3112991119,-0.1831877186,1.4372470105 H,0,0.2052326863,-0.8295086333,0.7005440018 C,0,2.0326297242,0.8254720432,-0.2819340445 H,0,2.0082671865,-0.2391734676,-0.1699470692 H,0,2.9698737417,1.2179892765,-0.6306553393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2096 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3943 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3699 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.37 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1665 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7569 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.0057 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9734 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 91.7788 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.136 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9783 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.749 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.1407 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.1687 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 91.7477 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 91.0343 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.2744 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.9185 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.4697 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.2714 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 121.4704 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.9196 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 101.6044 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 103.4287 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 85.9035 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 119.9542 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 120.8297 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6522 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 101.5868 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 85.9128 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 103.4341 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 120.8207 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.9665 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6499 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 153.5053 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0261 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.7569 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0276 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -153.559 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 103.7102 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -103.7989 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.6697 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.0611 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 172.7183 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 52.0748 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -62.3079 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -72.0636 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 167.2929 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 52.9102 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 50.6098 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -70.0336 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 175.5836 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -50.5034 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -175.469 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 70.1482 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 72.1631 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -52.8025 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -167.1853 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) -172.6163 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 62.418 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -51.9648 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0025 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 166.6467 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -166.6477 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) -0.0036 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -107.7736 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) 5.3036 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 160.0698 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 58.793 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 171.8703 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -33.3636 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -58.8118 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 33.3431 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -171.8889 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 107.7482 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -160.0969 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -5.3289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233900 0.893808 1.917292 2 1 0 3.059258 0.207863 1.882006 3 1 0 2.501885 1.930268 1.893954 4 6 0 1.045836 0.503742 2.491282 5 1 0 0.390098 1.236768 2.914711 6 1 0 0.950841 -0.484552 2.900233 7 6 0 -0.326048 1.143307 0.106833 8 1 0 -1.143122 1.841065 0.108134 9 6 0 0.878266 1.537564 -0.474861 10 1 0 0.940362 2.523172 -0.898174 11 6 0 -0.407157 0.026783 0.896396 12 1 0 -1.311299 -0.183188 1.437247 13 1 0 0.205233 -0.829509 0.700544 14 6 0 2.032630 0.825472 -0.281934 15 1 0 2.008267 -0.239173 -0.169947 16 1 0 2.969874 1.217989 -0.630655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073770 0.000000 3 H 1.070798 1.810383 0.000000 4 C 1.375905 2.124295 2.124113 0.000000 5 H 2.124164 3.041306 2.445922 1.070799 0.000000 6 H 2.124215 2.441648 3.041330 1.073774 1.810410 7 C 3.145369 3.935300 3.436615 2.824306 2.899272 8 H 3.946471 4.844994 4.059950 3.501337 3.254660 9 C 2.823927 3.475579 2.898559 3.145612 3.437730 10 H 3.500703 4.192824 3.253594 3.946851 4.061492 11 C 2.961275 3.608358 3.616754 2.209602 2.484607 12 H 3.736148 4.410499 4.383566 2.671881 2.663442 13 H 2.926737 3.258443 3.783545 2.385564 3.034174 14 C 2.209474 2.473467 2.485008 2.961081 3.617405 15 H 2.385608 2.348389 3.034769 2.925806 3.783119 16 H 2.671851 2.709578 2.664584 3.736116 4.384657 6 7 8 9 10 6 H 0.000000 7 C 3.476126 0.000000 8 H 4.193923 1.074467 0.000000 9 C 3.935160 1.394338 2.125561 0.000000 10 H 4.845040 2.125527 2.412226 1.074465 0.000000 11 C 2.474063 1.369895 2.110597 2.411456 3.356821 12 H 2.710798 2.121393 2.427431 3.378068 4.224755 13 H 2.348097 2.127617 3.049750 2.727193 3.786395 14 C 3.607300 2.411539 3.356931 1.369982 2.110684 15 H 3.256435 2.727065 3.786288 2.127597 3.049802 16 H 4.409344 3.378249 4.225017 2.121608 2.427753 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.070801 1.805639 0.000000 14 C 2.824699 3.892922 2.653979 0.000000 15 H 2.653695 3.688594 2.087387 1.070796 0.000000 16 H 3.892967 4.956608 3.688845 1.074292 1.805620 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 1.529666 -0.687800 -0.230742 2 1 0 2.037744 -1.221246 0.550458 3 1 0 1.423577 -1.222214 -1.152565 4 6 0 1.529796 0.688104 -0.229928 5 1 0 1.424258 1.223707 -1.151124 6 1 0 2.037661 1.220401 0.552200 7 6 0 -1.293841 0.696958 -0.290744 8 1 0 -1.829367 1.205728 -1.071029 9 6 0 -1.293612 -0.697380 -0.290545 10 1 0 -1.828949 -1.206498 -1.070728 11 6 0 -0.428253 1.412364 0.493835 12 1 0 -0.357463 2.478287 0.380355 13 1 0 -0.123950 1.044035 1.452140 14 6 0 -0.427690 -1.412335 0.494229 15 1 0 -0.123289 -1.043352 1.452246 16 1 0 -0.356624 -2.478320 0.381413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459108 3.6240833 2.3547016 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 227.5603082573 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-5-2 TS opt QST2 3.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=4724156. 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) = -231.603208507 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0018 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.53D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.14D-10 2.80D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.68D-12 4.85D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-14 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 5.82D-02 8.96D-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= 2.42D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.74D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17186 -11.17139 -11.16236 -11.16213 -11.15592 Alpha occ. eigenvalues -- -11.15552 -1.09756 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67581 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47760 -0.30293 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32855 0.33399 0.33555 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44672 0.49576 0.53393 Alpha virt. eigenvalues -- 0.60230 0.66371 0.83949 0.88183 0.92837 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00718 1.02730 1.06613 Alpha virt. eigenvalues -- 1.08581 1.08639 1.10665 1.12709 1.18705 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31995 1.32448 1.33319 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39956 1.42615 1.44080 Alpha virt. eigenvalues -- 1.47231 1.52611 1.57274 1.63121 1.67555 Alpha virt. eigenvalues -- 1.78628 1.88042 1.92909 2.21314 2.29896 Alpha virt. eigenvalues -- 2.77302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343555 0.392404 0.396615 0.439437 -0.046142 -0.049511 2 H 0.392404 0.478565 -0.024573 -0.049492 0.002163 -0.002414 3 H 0.396615 -0.024573 0.461743 -0.046149 -0.002517 0.002165 4 C 0.439437 -0.049492 -0.046149 5.343589 0.396630 0.392399 5 H -0.046142 0.002163 -0.002517 0.396630 0.461712 -0.024574 6 H -0.049511 -0.002414 0.002165 0.392399 -0.024574 0.478621 7 C -0.023501 0.000116 0.000718 -0.028676 -0.003435 0.000492 8 H -0.000030 0.000001 0.000006 0.000679 0.000067 -0.000006 9 C -0.028703 0.000490 -0.003435 -0.023488 0.000716 0.000116 10 H 0.000678 -0.000007 0.000068 -0.000030 0.000006 0.000001 11 C -0.016148 0.001090 0.000841 0.057178 -0.010066 -0.010760 12 H 0.000407 -0.000009 -0.000011 -0.005134 -0.000223 -0.000034 13 H -0.004674 0.000160 0.000012 -0.018153 0.000589 -0.001609 14 C 0.057187 -0.010783 -0.010057 -0.016165 0.000842 0.001089 15 H -0.018159 -0.001612 0.000591 -0.004683 0.000012 0.000161 16 H -0.005134 -0.000034 -0.000222 0.000407 -0.000011 -0.000009 7 8 9 10 11 12 1 C -0.023501 -0.000030 -0.028703 0.000678 -0.016148 0.000407 2 H 0.000116 0.000001 0.000490 -0.000007 0.001090 -0.000009 3 H 0.000718 0.000006 -0.003435 0.000068 0.000841 -0.000011 4 C -0.028676 0.000679 -0.023488 -0.000030 0.057178 -0.005134 5 H -0.003435 0.000067 0.000716 0.000006 -0.010066 -0.000223 6 H 0.000492 -0.000006 0.000116 0.000001 -0.010760 -0.000034 7 C 5.237816 0.406099 0.426728 -0.038924 0.464819 -0.046129 8 H 0.406099 0.451153 -0.038919 -0.001635 -0.038990 -0.002549 9 C 0.426728 -0.038919 5.237790 0.406088 -0.101984 0.003351 10 H -0.038924 -0.001635 0.406088 0.451165 0.002422 -0.000044 11 C 0.464819 -0.038990 -0.101984 0.002422 5.307991 0.391050 12 H -0.046129 -0.002549 0.003351 -0.000044 0.391050 0.470338 13 H -0.053653 0.001903 0.000360 0.000042 0.400330 -0.024169 14 C -0.101959 0.002420 0.464834 -0.038984 -0.029704 0.000195 15 H 0.000360 0.000042 -0.053662 0.001903 -0.000047 -0.000035 16 H 0.003349 -0.000044 -0.046099 -0.002546 0.000195 -0.000001 13 14 15 16 1 C -0.004674 0.057187 -0.018159 -0.005134 2 H 0.000160 -0.010783 -0.001612 -0.000034 3 H 0.000012 -0.010057 0.000591 -0.000222 4 C -0.018153 -0.016165 -0.004683 0.000407 5 H 0.000589 0.000842 0.000012 -0.000011 6 H -0.001609 0.001089 0.000161 -0.000009 7 C -0.053653 -0.101959 0.000360 0.003349 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000360 0.464834 -0.053662 -0.046099 10 H 0.000042 -0.038984 0.001903 -0.002546 11 C 0.400330 -0.029704 -0.000047 0.000195 12 H -0.024169 0.000195 -0.000035 -0.000001 13 H 0.464855 -0.000049 0.004267 -0.000035 14 C -0.000049 5.308015 0.400327 0.391036 15 H 0.004267 0.400327 0.464891 -0.024173 16 H -0.000035 0.391036 -0.024173 0.470308 Mulliken charges: 1 1 C -0.438281 2 H 0.213936 3 H 0.224206 4 C -0.438350 5 H 0.224231 6 H 0.213874 7 C -0.244221 8 H 0.219804 9 C -0.244183 10 H 0.219796 11 C -0.418216 12 H 0.212996 13 H 0.229825 14 C -0.418246 15 H 0.229818 16 H 0.213011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000139 4 C -0.000245 7 C -0.024418 9 C -0.024387 11 C 0.024605 14 C 0.024584 APT charges: 1 1 C -0.047942 2 H 0.023954 3 H 0.009058 4 C -0.048138 5 H 0.009151 6 H 0.023854 7 C -0.109176 8 H 0.029488 9 C -0.109165 10 H 0.029485 11 C 0.065805 12 H 0.016369 13 H 0.012578 14 C 0.065728 15 H 0.012531 16 H 0.016419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014930 4 C -0.015133 7 C -0.079688 9 C -0.079680 11 C 0.094753 14 C 0.094678 Electronic spatial extent (au): = 597.2132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5718 Y= -0.0003 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4371 YY= -35.8801 ZZ= -37.4482 XY= -0.0014 XZ= 3.1311 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8487 YY= 2.7084 ZZ= 1.1402 XY= -0.0014 XZ= 3.1311 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5911 YYY= -0.0017 ZZZ= 0.4228 XYY= 1.5821 XXY= -0.0023 XXZ= -2.4915 XZZ= 1.1421 YZZ= 0.0013 YYZ= -1.1550 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1584 YYYY= -301.8331 ZZZZ= -99.5520 XXXY= -0.0093 XXXZ= 20.6186 YYYX= -0.0056 YYYZ= -0.0128 ZZZX= 4.3658 ZZZY= 0.0064 XXYY= -119.1797 XXZZ= -80.2012 YYZZ= -69.6627 XXYZ= -0.0011 YYXZ= 5.4927 ZZXY= 0.0014 N-N= 2.275603082573D+02 E-N=-9.934215891065D+02 KE= 2.311847911566D+02 Exact polarizability: 65.865 0.000 73.831 7.843 0.000 45.331 Approx polarizability: 63.459 0.002 72.905 9.112 0.002 42.211 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 --- -818.3325 -6.2868 -4.7374 -1.7976 -0.0007 -0.0006 Low frequencies --- -0.0002 166.5905 284.3284 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8820046 2.3433653 1.2185794 Diagonal vibrational hyperpolarizability: 62.9690586 0.0107134 4.2610780 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 -- -818.3325 166.5904 284.3283 Red. masses -- 7.0084 2.0105 4.4031 Frc consts -- 2.7652 0.0329 0.2097 IR Inten -- 9.3074 0.6930 1.1454 Raman Activ -- 185.8624 0.1520 5.9171 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.14 -0.11 0.07 0.02 0.17 0.06 0.19 -0.07 2 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.11 3 1 -0.20 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 4 6 0.32 -0.14 -0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 5 1 -0.20 0.02 0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 6 1 -0.20 0.04 0.09 -0.04 0.27 -0.36 -0.03 0.13 0.11 7 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 8 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.11 9 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 10 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.11 11 6 -0.33 0.09 0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 12 1 -0.11 0.06 0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 13 1 0.24 -0.08 -0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 14 6 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 15 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 16 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 4 5 6 A A A Frequencies -- 324.4055 427.0177 476.4088 Red. masses -- 2.7564 2.5597 2.6359 Frc consts -- 0.1709 0.2750 0.3525 IR Inten -- 0.5653 0.2499 2.9932 Raman Activ -- 10.2428 8.2665 7.0835 Depolar (P) -- 0.6210 0.7172 0.7500 Depolar (U) -- 0.7662 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 2 1 0.00 0.00 0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 3 1 0.27 0.00 0.05 -0.09 0.01 0.01 0.33 -0.07 -0.09 4 6 0.11 0.00 0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 5 1 0.26 0.00 0.05 -0.09 -0.01 0.01 -0.33 -0.07 0.09 6 1 0.00 0.00 0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.05 7 6 -0.16 0.00 0.09 0.10 0.00 0.06 0.05 0.05 -0.07 8 1 -0.37 -0.03 0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 9 6 -0.16 0.00 0.09 0.10 0.00 0.06 -0.05 0.05 0.07 10 1 -0.37 0.03 0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 11 6 0.04 0.04 -0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 12 1 0.03 0.03 -0.28 -0.04 0.20 -0.33 0.14 0.01 -0.05 13 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 0.05 0.13 14 6 0.04 -0.04 -0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 15 1 0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 0.05 -0.13 16 1 0.03 -0.03 -0.28 -0.04 -0.20 -0.33 -0.14 0.01 0.05 7 8 9 A A A Frequencies -- 567.4170 668.8711 730.7386 Red. masses -- 2.6464 2.0083 1.1030 Frc consts -- 0.5020 0.5294 0.3470 IR Inten -- 0.5517 0.2285 4.0995 Raman Activ -- 6.5128 1.1952 15.1440 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 2 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 3 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 4 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 5 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 6 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 7 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 8 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 9 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 10 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 11 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 12 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 13 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 14 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 16 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5594 867.9168 896.4087 Red. masses -- 1.2067 1.2973 1.4424 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8267 0.7241 1.1275 Raman Activ -- 9.6567 107.6782 4.5588 Depolar (P) -- 0.6668 0.2148 0.7500 Depolar (U) -- 0.8001 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 2 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 3 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 5 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 6 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 7 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 8 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 -0.09 0.01 0.12 9 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 10 1 0.37 0.04 -0.28 0.04 0.04 -0.07 0.09 0.01 -0.12 11 6 0.01 -0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 12 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 13 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 14 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 15 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 16 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 13 14 15 A A A Frequencies -- 966.5663 1045.4119 1090.3859 Red. masses -- 1.0262 1.7367 1.2144 Frc consts -- 0.5649 1.1183 0.8507 IR Inten -- 0.4591 16.8742 18.7670 Raman Activ -- 7.3634 11.2776 6.5069 Depolar (P) -- 0.6250 0.0497 0.1015 Depolar (U) -- 0.7692 0.0946 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 2 1 0.18 0.43 0.15 0.10 0.01 -0.05 -0.07 -0.03 0.02 3 1 -0.09 -0.42 0.25 0.10 0.04 -0.04 0.00 0.00 -0.01 4 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 5 1 -0.09 0.42 0.25 0.10 -0.04 -0.04 0.00 0.00 -0.01 6 1 0.18 -0.43 0.15 0.10 -0.01 -0.05 -0.07 0.03 0.02 7 6 0.00 0.01 0.00 -0.07 0.10 -0.01 0.02 0.03 -0.06 8 1 -0.02 0.01 0.01 0.07 0.01 -0.18 -0.35 0.14 0.26 9 6 0.00 -0.01 0.00 -0.07 -0.10 -0.01 0.02 -0.03 -0.06 10 1 -0.02 -0.01 0.01 0.07 -0.01 -0.18 -0.35 -0.14 0.26 11 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 0.06 12 1 0.06 -0.01 -0.02 0.33 0.15 0.42 0.38 -0.03 -0.18 13 1 0.04 -0.01 -0.02 -0.10 -0.27 -0.10 -0.23 0.10 0.17 14 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 0.06 15 1 0.04 0.01 -0.02 -0.10 0.27 -0.10 -0.23 -0.10 0.17 16 1 0.06 0.01 -0.02 0.33 -0.15 0.42 0.39 0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9893 1115.9871 1145.9656 Red. masses -- 1.1650 1.1513 1.2008 Frc consts -- 0.8275 0.8448 0.9291 IR Inten -- 15.9919 0.6199 12.5451 Raman Activ -- 1.8862 0.4122 0.8696 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 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 2 1 -0.44 -0.08 0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 3 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 4 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 5 1 0.12 -0.11 -0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 6 1 0.44 -0.08 -0.21 0.28 0.07 -0.16 -0.08 -0.02 0.04 7 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 10 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 11 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 12 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 13 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 14 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 15 1 0.30 0.07 -0.14 -0.06 0.00 0.02 0.20 0.09 -0.13 16 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 19 20 21 A A A Frequencies -- 1176.3355 1176.6170 1213.4811 Red. masses -- 1.3109 1.1835 1.4731 Frc consts -- 1.0688 0.9653 1.2781 IR Inten -- 0.7170 59.1485 1.0093 Raman Activ -- 0.7649 1.2899 12.8942 Depolar (P) -- 0.7460 0.5364 0.1317 Depolar (U) -- 0.8546 0.6982 0.2327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 0.05 -0.01 -0.03 0.02 -0.01 -0.01 2 1 0.29 0.09 -0.12 -0.30 -0.11 0.13 -0.14 -0.06 0.06 3 1 0.23 0.06 -0.06 -0.33 -0.15 0.10 -0.12 -0.06 0.04 4 6 0.08 -0.02 -0.03 0.04 0.01 -0.02 0.02 0.01 -0.01 5 1 -0.29 0.09 0.08 -0.28 0.13 0.09 -0.12 0.06 0.04 6 1 -0.34 0.12 0.14 -0.25 0.10 0.10 -0.14 0.06 0.06 7 6 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.07 0.08 -0.05 8 1 -0.03 0.02 0.03 -0.05 -0.14 -0.02 0.17 0.46 0.02 9 6 0.01 0.02 -0.01 0.00 0.01 0.03 -0.07 -0.08 -0.05 10 1 0.02 0.05 -0.04 -0.05 0.14 -0.02 0.17 -0.46 0.02 11 6 0.07 -0.02 -0.04 0.04 0.01 -0.04 0.07 0.01 0.04 12 1 -0.29 0.03 0.12 -0.11 0.04 0.16 -0.28 0.04 -0.01 13 1 -0.43 0.08 0.17 -0.39 -0.03 0.09 0.17 0.26 0.11 14 6 -0.06 -0.02 0.03 0.05 0.00 -0.05 0.07 -0.01 0.04 15 1 0.35 0.09 -0.15 -0.46 0.02 0.12 0.17 -0.26 0.11 16 1 0.26 0.02 -0.08 -0.16 -0.05 0.18 -0.28 -0.04 -0.01 22 23 24 A A A Frequencies -- 1231.0236 1349.8381 1387.1141 Red. masses -- 1.5183 1.8540 1.5019 Frc consts -- 1.3556 1.9904 1.7026 IR Inten -- 0.4122 0.6837 0.0015 Raman Activ -- 5.5540 41.4036 1.6230 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.18 0.00 0.03 0.00 0.10 2 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.09 -0.35 -0.07 3 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 4 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 5 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.13 6 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.09 -0.35 0.07 7 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 8 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 9 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 10 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 11 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 12 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 13 1 0.21 0.18 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 14 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 15 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 16 1 0.39 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.4456 1438.7636 1597.5356 Red. masses -- 1.4787 1.5591 1.2298 Frc consts -- 1.7111 1.9016 1.8492 IR Inten -- 0.0234 0.4905 2.9591 Raman Activ -- 4.8548 5.5071 5.3774 Depolar (P) -- 0.7500 0.3025 0.7500 Depolar (U) -- 0.8571 0.4645 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 2 1 -0.17 -0.33 -0.03 0.07 -0.15 -0.08 0.01 0.00 -0.01 3 1 0.08 0.30 -0.10 0.09 -0.16 0.02 0.01 -0.01 0.00 4 6 -0.03 0.00 -0.08 -0.01 0.09 0.01 0.00 0.00 0.00 5 1 -0.08 0.30 0.10 0.09 0.16 0.02 -0.01 -0.01 0.00 6 1 0.17 -0.33 0.03 0.07 0.15 -0.08 -0.01 0.00 0.01 7 6 0.04 -0.01 0.07 0.06 0.04 0.07 -0.05 -0.06 -0.06 8 1 0.16 0.27 0.17 0.21 0.44 0.23 0.13 0.37 0.10 9 6 -0.04 -0.01 -0.07 0.06 -0.04 0.07 0.05 -0.06 0.06 10 1 -0.16 0.27 -0.17 0.21 -0.44 0.23 -0.13 0.37 -0.10 11 6 -0.05 0.01 -0.07 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 12 1 0.06 0.00 -0.01 0.02 -0.03 -0.08 0.20 0.04 0.38 13 1 -0.21 -0.21 -0.11 -0.22 -0.21 -0.11 0.10 0.34 0.09 14 6 0.05 0.01 0.07 -0.06 0.01 -0.07 0.01 0.00 0.02 15 1 0.21 -0.21 0.11 -0.22 0.21 -0.11 -0.10 0.34 -0.09 16 1 -0.06 0.00 0.01 0.02 0.03 -0.08 -0.20 0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1357 1634.3495 1690.4841 Red. masses -- 1.1065 1.8236 1.2490 Frc consts -- 1.7388 2.8700 2.1029 IR Inten -- 2.7759 7.5602 3.6879 Raman Activ -- 4.4676 11.7665 12.2834 Depolar (P) -- 0.7500 0.4567 0.5181 Depolar (U) -- 0.8571 0.6270 0.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.08 -0.01 2 1 -0.01 0.38 0.31 0.05 -0.15 -0.14 -0.02 0.25 0.25 3 1 -0.19 0.40 -0.24 0.13 -0.15 0.07 -0.17 0.26 -0.18 4 6 -0.01 -0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 5 1 0.19 0.40 0.24 0.13 0.15 0.07 -0.17 -0.26 -0.18 6 1 0.01 0.38 -0.31 0.05 0.15 -0.14 -0.02 -0.25 0.25 7 6 0.00 0.00 0.00 0.03 0.18 0.02 -0.01 -0.01 -0.01 8 1 0.01 0.01 0.00 -0.20 -0.31 -0.16 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.03 -0.18 0.02 -0.01 0.01 -0.01 10 1 -0.01 0.01 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.02 0.04 0.04 12 1 0.01 0.00 0.00 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 13 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 14 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 15 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 16 1 -0.01 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 31 32 33 A A A Frequencies -- 1724.9403 1736.5097 3315.6086 Red. masses -- 1.8425 2.0148 1.0592 Frc consts -- 3.2300 3.5796 6.8607 IR Inten -- 2.7488 2.7288 1.9455 Raman Activ -- 16.6407 9.1872 7.6512 Depolar (P) -- 0.7294 0.7500 0.7500 Depolar (U) -- 0.8436 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 2 1 -0.04 -0.22 -0.21 -0.01 0.00 0.01 0.21 -0.23 0.34 3 1 0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 -0.25 4 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 5 1 0.11 0.23 0.19 0.01 0.00 0.00 0.04 -0.14 0.25 6 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 -0.21 -0.23 -0.34 7 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 8 1 0.07 0.12 0.04 -0.10 -0.36 -0.06 0.14 -0.13 0.21 9 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 10 1 0.08 -0.12 0.04 0.10 -0.36 0.05 -0.14 -0.14 -0.21 11 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 -0.01 -0.02 -0.01 12 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 0.02 0.29 -0.04 13 1 -0.07 -0.38 -0.09 0.07 0.39 0.05 0.05 -0.07 0.16 14 6 0.05 -0.07 0.06 0.08 -0.08 0.09 0.01 -0.02 0.01 15 1 -0.07 0.39 -0.09 -0.07 0.39 -0.04 -0.05 -0.07 -0.16 16 1 -0.10 -0.05 -0.27 -0.16 -0.07 -0.34 -0.02 0.29 0.04 34 35 36 A A A Frequencies -- 3319.2524 3323.5592 3331.7212 Red. masses -- 1.0709 1.0626 1.0705 Frc consts -- 6.9513 6.9156 7.0012 IR Inten -- 0.8175 11.0763 32.0384 Raman Activ -- 73.2215 76.8376 8.0943 Depolar (P) -- 0.7500 0.5750 0.7500 Depolar (U) -- 0.8571 0.7302 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.16 -0.17 0.26 -0.07 0.07 -0.11 0.07 -0.07 0.11 3 1 -0.03 -0.11 -0.19 0.01 0.05 0.08 -0.01 -0.05 -0.09 4 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.03 -0.11 0.20 0.01 -0.05 0.08 0.01 -0.05 0.09 6 1 -0.16 -0.17 -0.26 -0.07 -0.07 -0.11 -0.07 -0.07 -0.10 7 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.02 8 1 -0.26 0.25 -0.38 0.13 -0.12 0.19 0.18 -0.17 0.26 9 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 10 1 0.26 0.25 0.38 0.13 0.12 0.19 -0.18 -0.17 -0.26 11 6 0.00 0.02 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 -0.01 -0.22 0.03 0.04 0.53 -0.07 -0.03 -0.46 0.06 13 1 -0.02 0.02 -0.05 0.10 -0.13 0.29 -0.11 0.13 -0.31 14 6 0.00 0.02 0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 15 1 0.02 0.02 0.05 0.10 0.13 0.29 0.11 0.13 0.31 16 1 0.01 -0.22 -0.03 0.04 -0.54 -0.07 0.03 -0.45 -0.06 37 38 39 A A A Frequencies -- 3334.7336 3348.1220 3395.5024 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9803 7.1999 7.5506 IR Inten -- 12.9211 14.2689 0.4603 Raman Activ -- 128.3993 227.0632 57.7811 Depolar (P) -- 0.0865 0.1188 0.7500 Depolar (U) -- 0.1593 0.2124 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 2 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 0.16 -0.17 0.25 3 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 4 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 5 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 6 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 -0.16 -0.17 -0.25 7 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 9 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 11 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 12 1 0.01 0.13 -0.02 -0.01 -0.19 0.02 -0.01 -0.14 0.01 13 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.17 14 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 15 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.17 16 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 40 41 42 A A A Frequencies -- 3408.2425 3408.8962 3425.4742 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6121 7.6128 7.7082 IR Inten -- 12.9196 4.7919 20.2274 Raman Activ -- 14.2363 80.9862 37.7724 Depolar (P) -- 0.7500 0.7153 0.6930 Depolar (U) -- 0.8571 0.8340 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.06 2 1 -0.07 0.07 -0.11 0.03 -0.04 0.05 0.18 -0.20 0.28 3 1 -0.02 -0.09 -0.16 0.02 0.07 0.12 0.06 0.29 0.48 4 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.06 5 1 0.02 -0.09 0.16 0.02 -0.07 0.12 0.06 -0.29 0.48 6 1 0.07 0.07 0.10 0.03 0.04 0.05 0.18 0.20 0.28 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.04 -0.04 0.06 -0.05 0.05 -0.07 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.04 -0.04 -0.06 -0.05 -0.05 -0.08 0.01 0.01 0.01 11 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 0.01 -0.01 12 1 -0.03 -0.36 0.03 0.03 0.37 -0.04 -0.01 -0.08 0.01 13 1 0.17 -0.19 0.49 -0.17 0.19 -0.50 0.04 -0.05 0.12 14 6 0.01 0.05 0.04 0.01 0.05 0.05 0.00 -0.01 -0.01 15 1 -0.17 -0.19 -0.49 -0.17 -0.20 -0.50 0.04 0.05 0.12 16 1 0.03 -0.35 -0.03 0.03 -0.37 -0.04 -0.01 0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.93284 497.98558 766.44156 X 0.99975 -0.00003 0.02224 Y 0.00003 1.00000 0.00001 Z -0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21337 0.17393 0.11301 Rotational constants (GHZ): 4.44591 3.62408 2.35470 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.2 (Joules/Mol) 95.30191 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.69 409.08 466.75 614.38 685.45 (Kelvin) 816.39 962.36 1051.37 1136.00 1248.74 1289.73 1390.67 1504.11 1568.82 1579.76 1605.65 1648.79 1692.48 1692.89 1745.93 1771.17 1942.11 1995.75 2016.37 2070.06 2298.49 2349.72 2351.46 2432.23 2481.80 2498.45 4770.42 4775.66 4781.85 4793.60 4797.93 4817.19 4885.36 4903.69 4904.64 4928.49 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157561 Thermal correction to Enthalpy= 0.158505 Thermal correction to Gibbs Free Energy= 0.122933 Sum of electronic and zero-point Energies= -231.451335 Sum of electronic and thermal Energies= -231.445647 Sum of electronic and thermal Enthalpies= -231.444703 Sum of electronic and thermal Free Energies= -231.480275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.871 21.702 74.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.740 9.198 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284973D-56 -56.545196 -130.200124 Total V=0 0.204882D+14 13.311504 30.650871 Vib (Bot) 0.691967D-69 -69.159914 -159.246588 Vib (Bot) 1 0.121104D+01 0.083159 0.191482 Vib (Bot) 2 0.674643D+00 -0.170926 -0.393571 Vib (Bot) 3 0.577934D+00 -0.238122 -0.548295 Vib (Bot) 4 0.408984D+00 -0.388294 -0.894079 Vib (Bot) 5 0.352136D+00 -0.453289 -1.043737 Vib (Bot) 6 0.271930D+00 -0.565542 -1.302209 Vib (V=0) 0.497491D+01 0.696785 1.604408 Vib (V=0) 1 0.181020D+01 0.257727 0.593437 Vib (V=0) 2 0.133973D+01 0.127017 0.292467 Vib (V=0) 3 0.126420D+01 0.101817 0.234443 Vib (V=0) 4 0.114596D+01 0.059170 0.136245 Vib (V=0) 5 0.111156D+01 0.045931 0.105760 Vib (V=0) 6 0.106916D+01 0.029044 0.066876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140903D+06 5.148921 11.855830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009217 -0.000010804 -0.000003321 2 1 -0.000007801 0.000000588 0.000002373 3 1 0.000003240 -0.000001220 -0.000001812 4 6 0.000012123 0.000002062 -0.000006997 5 1 0.000004959 -0.000000392 -0.000001723 6 1 -0.000007549 0.000007909 -0.000001345 7 6 -0.000050366 0.000062022 -0.000030722 8 1 -0.000002221 0.000002012 0.000006447 9 6 0.000044180 0.000053836 -0.000051772 10 1 0.000011602 0.000000795 -0.000010691 11 6 -0.000034367 -0.000110015 0.000078608 12 1 -0.000002224 -0.000015927 0.000010369 13 1 -0.000003888 0.000013023 0.000001730 14 6 0.000039333 -0.000019578 0.000005399 15 1 0.000004904 0.000006517 -0.000003562 16 1 -0.000002709 0.000009173 0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110015 RMS 0.000028136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127390 RMS 0.000019695 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 --- -0.07232 0.00229 0.01415 0.01505 0.01851 Eigenvalues --- 0.02140 0.02468 0.02968 0.03364 0.03369 Eigenvalues --- 0.03855 0.03920 0.04372 0.05597 0.06057 Eigenvalues --- 0.06095 0.06481 0.06621 0.06804 0.06936 Eigenvalues --- 0.07564 0.08195 0.09015 0.12010 0.14432 Eigenvalues --- 0.15040 0.17348 0.20697 0.38493 0.39310 Eigenvalues --- 0.39345 0.39534 0.39624 0.39644 0.39764 Eigenvalues --- 0.40461 0.40571 0.40579 0.40860 0.51107 Eigenvalues --- 0.51598 0.55965 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D37 1 0.57684 0.57674 0.17681 -0.17652 0.16152 D39 R3 D34 D42 R9 1 -0.16143 -0.15221 0.14443 -0.14432 0.13805 Angle between quadratic step and forces= 81.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050319 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00001 0.00000 -0.00001 -0.00001 2.02912 R2 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R3 2.60008 0.00000 0.00000 -0.00004 -0.00004 2.60004 R4 4.17530 0.00000 0.00000 0.00017 0.00017 4.17547 R5 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R6 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R7 4.17554 0.00000 0.00000 -0.00007 -0.00007 4.17547 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R9 2.63492 0.00011 0.00000 0.00021 0.00021 2.63512 R10 2.58873 0.00013 0.00000 0.00022 0.00022 2.58895 R11 2.03044 0.00001 0.00000 0.00001 0.00001 2.03045 R12 2.58889 0.00004 0.00000 0.00006 0.00006 2.58895 R13 2.03010 0.00001 0.00000 0.00002 0.00002 2.03011 R14 2.02352 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R15 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R16 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 A1 2.01003 0.00000 0.00000 0.00001 0.00001 2.01004 A2 2.09015 -0.00001 0.00000 -0.00005 -0.00005 2.09010 A3 1.58835 0.00000 0.00000 0.00019 0.00019 1.58854 A4 2.09393 0.00000 0.00000 0.00004 0.00004 2.09397 A5 1.60184 -0.00002 0.00000 -0.00031 -0.00031 1.60154 A6 1.90478 0.00003 0.00000 0.00010 0.00010 1.90489 A7 2.09402 -0.00001 0.00000 -0.00004 -0.00004 2.09397 A8 2.09001 0.00000 0.00000 0.00009 0.00009 2.09010 A9 1.90486 0.00002 0.00000 0.00002 0.00002 1.90489 A10 2.01007 0.00000 0.00000 -0.00003 -0.00003 2.01004 A11 1.60130 0.00000 0.00000 0.00024 0.00024 1.60154 A12 1.58885 -0.00002 0.00000 -0.00031 -0.00031 1.58854 A13 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A14 2.07552 -0.00001 0.00000 -0.00005 -0.00005 2.07547 A15 2.12005 0.00001 0.00000 0.00004 0.00004 2.12008 A16 2.06423 0.00002 0.00000 0.00004 0.00004 2.06427 A17 2.12006 -0.00001 0.00000 0.00003 0.00003 2.12008 A18 2.07554 -0.00001 0.00000 -0.00007 -0.00007 2.07547 A19 1.77333 -0.00003 0.00000 -0.00017 -0.00017 1.77317 A20 1.80517 0.00001 0.00000 0.00000 0.00000 1.80517 A21 1.49930 0.00000 0.00000 0.00005 0.00005 1.49935 A22 2.09360 0.00002 0.00000 0.00014 0.00014 2.09373 A23 2.10888 -0.00001 0.00000 -0.00010 -0.00010 2.10878 A24 2.00106 -0.00001 0.00000 0.00001 0.00001 2.00107 A25 1.77302 -0.00001 0.00000 0.00014 0.00014 1.77317 A26 1.49946 0.00000 0.00000 -0.00011 -0.00011 1.49935 A27 1.80526 0.00001 0.00000 -0.00009 -0.00009 1.80517 A28 2.10872 0.00001 0.00000 0.00006 0.00006 2.10878 A29 2.09381 0.00000 0.00000 -0.00008 -0.00008 2.09373 A30 2.00102 0.00000 0.00000 0.00005 0.00005 2.00107 D1 2.67917 -0.00001 0.00000 0.00049 0.00049 2.67966 D2 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D3 -1.79345 0.00000 0.00000 0.00078 0.00078 -1.79266 D4 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D5 -2.68011 0.00000 0.00000 0.00045 0.00045 -2.67966 D6 1.81008 0.00001 0.00000 0.00077 0.00077 1.81086 D7 -1.81163 0.00000 0.00000 0.00078 0.00078 -1.81086 D8 1.79192 0.00001 0.00000 0.00074 0.00074 1.79266 D9 -0.00107 0.00001 0.00000 0.00107 0.00107 0.00000 D10 3.01450 0.00000 0.00000 -0.00094 -0.00094 3.01356 D11 0.90888 0.00000 0.00000 -0.00098 -0.00098 0.90789 D12 -1.08748 0.00000 0.00000 -0.00100 -0.00100 -1.08848 D13 -1.25775 0.00000 0.00000 -0.00093 -0.00093 -1.25868 D14 2.91981 0.00000 0.00000 -0.00097 -0.00097 2.91884 D15 0.92346 0.00000 0.00000 -0.00100 -0.00100 0.92246 D16 0.88331 0.00001 0.00000 -0.00099 -0.00099 0.88231 D17 -1.22232 0.00000 0.00000 -0.00104 -0.00104 -1.22335 D18 3.06451 0.00000 0.00000 -0.00106 -0.00106 3.06346 D19 -0.88145 0.00001 0.00000 -0.00086 -0.00086 -0.88231 D20 -3.06251 0.00000 0.00000 -0.00094 -0.00094 -3.06346 D21 1.22432 0.00000 0.00000 -0.00096 -0.00096 1.22335 D22 1.25948 0.00000 0.00000 -0.00080 -0.00080 1.25868 D23 -0.92158 -0.00001 0.00000 -0.00088 -0.00088 -0.92246 D24 -2.91793 0.00000 0.00000 -0.00090 -0.00090 -2.91884 D25 -3.01272 0.00000 0.00000 -0.00084 -0.00084 -3.01356 D26 1.08940 -0.00001 0.00000 -0.00092 -0.00092 1.08848 D27 -0.90696 0.00000 0.00000 -0.00094 -0.00094 -0.90789 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 2.90853 -0.00001 0.00000 -0.00005 -0.00005 2.90849 D30 -2.90855 0.00001 0.00000 0.00007 0.00007 -2.90849 D31 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D32 -1.88100 -0.00001 0.00000 0.00018 0.00018 -1.88083 D33 0.09257 0.00000 0.00000 0.00012 0.00012 0.09269 D34 2.79374 0.00001 0.00000 0.00024 0.00024 2.79398 D35 1.02613 -0.00001 0.00000 0.00007 0.00007 1.02620 D36 2.99970 -0.00001 0.00000 0.00002 0.00002 2.99972 D37 -0.58230 0.00000 0.00000 0.00013 0.00013 -0.58217 D38 -1.02646 0.00002 0.00000 0.00026 0.00026 -1.02620 D39 0.58195 0.00001 0.00000 0.00023 0.00023 0.58217 D40 -3.00003 0.00001 0.00000 0.00031 0.00031 -2.99972 D41 1.88056 0.00001 0.00000 0.00027 0.00027 1.88083 D42 -2.79422 0.00000 0.00000 0.00024 0.00024 -2.79398 D43 -0.09301 0.00001 0.00000 0.00032 0.00032 -0.09269 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.285805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|CYK13|16-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||3-5 -2 TS opt QST2 3||0,1|C,2.2339003431,0.8938084745,1.9172921782|H,3.059 2576355,0.2078627553,1.8820056891|H,2.5018854557,1.9302681385,1.893954 498|C,1.0458355159,0.5037424661,2.4912819642|H,0.3900976142,1.23676815 67,2.9147109516|H,0.9508410808,-0.4845517706,2.9002330745|C,-0.3260478 349,1.1433066236,0.1068326723|H,-1.1431223144,1.8410647516,0.108134091 9|C,0.8782664557,1.5375638499,-0.4748613651|H,0.9403624253,2.523172445 5,-0.8981742829|C,-0.4071573036,0.0267834788,0.896395839|H,-1.31129911 19,-0.1831877186,1.4372470105|H,0.2052326863,-0.8295086333,0.700544001 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0000206,0.00000700,-0.00000496,0.00000039,0.00000172,0.00000755,-0.000 00791,0.00000135,0.00005037,-0.00006202,0.00003072,0.00000222,-0.00000 201,-0.00000645,-0.00004418,-0.00005384,0.00005177,-0.00001160,-0.0000 0079,0.00001069,0.00003437,0.00011002,-0.00007861,0.00000222,0.0000159 3,-0.00001037,0.00000389,-0.00001302,-0.00000173,-0.00003933,0.0000195 8,-0.00000540,-0.00000490,-0.00000652,0.00000356,0.00000271,-0.0000091 7,-0.00000702|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 13:35:23 2015.