Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2496. 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 10-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transit ion structures\attempt4_anglesedit1.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12295 2.60199 -0.68556 C -1.1866 1.44975 -0.05272 C -0.54387 0.16975 -0.5274 C 0.5008 -0.04224 0.60166 C 0.42922 1.0595 1.63019 C 1.38567 1.93309 1.86309 H -1.58723 3.48834 -0.29702 H -1.71444 1.38412 0.88368 H -0.49187 1.11661 2.18524 H 2.31827 1.90795 1.3297 H 1.27879 2.70789 2.59821 H -0.60572 2.70649 -1.62174 H -1.24383 -0.65863 -0.57515 H -0.08126 0.26768 -1.50368 H 1.49519 -0.08183 0.16998 H 0.30623 -1.00132 1.07148 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5008 -0.04224 0.60166 C 0.31904 1.11854 1.54842 C 1.21688 2.05505 1.76988 C -1.04307 2.7604 -0.42161 C -1.13581 1.57262 0.13764 C -0.58695 0.29726 -0.45314 H 0.30623 -1.00132 1.07148 H -0.63241 1.16247 2.05099 H -1.6183 1.47018 1.09497 H -0.16981 0.43783 -1.44458 H -1.3315 -0.49017 -0.51664 H 1.49519 -0.08183 0.16998 H 1.03202 2.86914 2.44459 H 2.17703 2.04501 1.28732 H -0.56909 2.9021 -1.37561 H -1.43927 3.64046 0.04816 Iteration 1 RMS(Cart)= 0.08628920 RMS(Int)= 0.63518687 Iteration 2 RMS(Cart)= 0.05280073 RMS(Int)= 0.62928380 Iteration 3 RMS(Cart)= 0.04923829 RMS(Int)= 0.62684661 Iteration 4 RMS(Cart)= 0.04561092 RMS(Int)= 0.62763653 Iteration 5 RMS(Cart)= 0.04006193 RMS(Int)= 0.63119778 Iteration 6 RMS(Cart)= 0.03578772 RMS(Int)= 0.63672008 Iteration 7 RMS(Cart)= 0.02771660 RMS(Int)= 0.64142994 Iteration 8 RMS(Cart)= 0.02438373 RMS(Int)= 0.64396237 Iteration 9 RMS(Cart)= 0.01891185 RMS(Int)= 0.64570218 Iteration 10 RMS(Cart)= 0.00132967 RMS(Int)= 0.64641562 Iteration 11 RMS(Cart)= 0.00043817 RMS(Int)= 0.64667977 Iteration 12 RMS(Cart)= 0.00016682 RMS(Int)= 0.64677724 Iteration 13 RMS(Cart)= 0.00006429 RMS(Int)= 0.64681328 Iteration 14 RMS(Cart)= 0.00002552 RMS(Int)= 0.64682666 Iteration 15 RMS(Cart)= 0.00001051 RMS(Int)= 0.64683166 Iteration 16 RMS(Cart)= 0.00000452 RMS(Int)= 0.64683353 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.64683424 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.64683451 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.64683461 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.64683465 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.64683467 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64683468 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64683468 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64683468 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64683468 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64683468 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64683468 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6679 0.1822 0.1807 0.9923 2 6.8751 4.9400 -1.9704 -1.9352 0.9821 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6787 -0.1822 -0.1727 0.9484 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4800 1.5811 1.5457 0.9777 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6657 -0.1822 -0.1857 1.0196 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6588 0.1822 0.1717 0.9424 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0878 1.4182 0.3288 0.3304 1.0049 18 2.1270 2.1054 -0.0797 -0.0216 0.2715 19 2.1262 2.0931 -0.0784 -0.0331 0.4230 20 1.7686 1.7521 0.0861 -0.0165 -0.1913 21 1.8716 1.9117 0.0444 0.0401 0.9024 22 2.0300 2.0092 -0.0750 -0.0208 0.2777 23 2.1783 2.1788 0.0000 0.0005 24 2.0888 2.0527 -0.0364 -0.0361 0.9919 25 2.0160 2.0517 0.0364 0.0357 0.9808 26 1.7453 1.4468 -0.3132 -0.2986 0.9534 27 1.9676 2.0931 0.0797 0.1254 1.5745 28 1.9695 2.0739 0.0784 0.1045 1.3332 29 1.9408 1.9085 -0.1145 -0.0323 0.2817 30 1.9604 1.9138 -0.0304 -0.0466 1.5313 31 1.8800 1.9468 0.0750 0.0668 0.8905 32 1.9434 1.5284 -0.4122 -0.4150 1.0068 33 1.9096 1.8899 -0.0050 -0.0197 34 1.8910 1.8859 -0.0896 -0.0051 0.0570 35 1.9192 2.0595 0.1035 0.1403 1.3552 36 1.9194 2.0835 0.1038 0.1641 1.5808 37 1.8800 1.9487 0.0750 0.0688 0.9167 38 2.1783 2.1729 0.0000 -0.0053 39 2.0160 2.0542 0.0364 0.0382 1.0487 40 2.0888 2.0560 -0.0364 -0.0328 0.9011 41 1.0437 1.3819 0.3508 0.3382 0.9642 42 1.8286 1.8889 0.0659 0.0603 0.9150 43 1.8529 1.8011 0.0439 -0.0518 -1.1795 44 2.1262 2.1053 -0.0784 -0.0209 0.2668 45 2.1270 2.0989 -0.0797 -0.0281 0.3524 46 2.0300 2.0071 -0.0750 -0.0229 0.3052 47 -1.6201 -1.8193 -0.1906 -0.1992 1.0450 48 1.5027 1.3137 -0.1903 -0.1889 0.9928 49 -3.1260 2.7719 2.6727 5.8979 2.2067 50 -0.0033 -0.3783 -0.4685 -0.3750 0.8004 51 0.0191 0.0580 0.0328 0.0390 1.1867 52 -3.1414 -3.0922 0.0332 0.0492 1.4842 53 -0.0398 -0.0166 0.0199 0.0232 1.1666 54 2.0287 2.0584 0.0320 0.0296 0.9271 55 -2.0969 -2.0905 0.0074 0.0064 56 2.0579 2.0730 0.0121 0.0151 1.2455 57 -2.1567 -2.1352 0.0242 0.0215 0.8891 58 0.0009 -0.0009 -0.0004 -0.0017 59 -2.0894 -2.0891 -0.0016 0.0003 60 -0.0209 -0.0142 0.0104 0.0067 0.6408 61 2.1367 2.1202 -0.0142 -0.0165 1.1681 62 2.0013 1.8420 -0.1640 -0.1593 0.9711 63 -2.2195 -2.5514 2.6727 -0.3320 -0.1242 64 -0.0847 -0.0527 0.0328 0.0321 0.9764 65 -1.1221 -1.2910 -0.1637 -0.1689 1.0318 66 0.9403 0.5987 -0.4685 -0.3416 0.7291 67 3.0750 3.0975 0.0332 0.0225 0.6769 68 0.0000 -0.0021 0.0000 -0.0021 69 -2.1251 -2.0745 0.0417 0.0507 1.2150 70 2.1129 2.0953 0.0046 -0.0177 71 -2.0821 -2.0838 -0.0200 -0.0017 0.0854 72 2.0759 2.1269 0.0217 0.0510 2.3515 73 0.0308 0.0135 -0.0154 -0.0173 1.1245 74 2.0927 2.0597 -0.0255 -0.0330 1.2951 75 -0.0324 -0.0127 0.0162 0.0197 1.2159 76 -2.0776 -2.1262 -0.0209 -0.0486 2.3288 77 -2.0013 -1.8362 0.1640 0.1651 1.0066 78 1.1221 1.2904 0.1637 0.1684 1.0286 79 0.1182 0.0741 -0.0496 -0.0441 0.8900 80 -3.0416 -3.0824 -0.0499 -0.0409 0.8186 81 2.1856 2.5377 -2.6558 0.3521 -0.1326 82 -0.9742 -0.6188 0.4854 0.3554 0.7320 83 1.5378 1.7696 0.2318 0.2318 1.0001 84 -0.0191 -0.0610 -0.0328 -0.0420 1.2787 85 3.1260 -2.7846 -2.6727 -5.9106 2.2115 86 -1.5849 -1.3571 0.2314 0.2279 0.9846 87 3.1414 3.0955 -0.0332 -0.0459 1.3839 88 0.0033 0.3719 0.4685 0.3686 0.7868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4118 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.6141 3.6382 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4175 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3707 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4106 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.407 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.2557 62.3252 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.628 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.9235 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.3878 101.3315 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.5298 107.2341 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.116 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8353 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.61 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.553 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.8927 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9252 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8283 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3514 111.1992 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.6549 112.3225 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.5417 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 87.5698 111.3488 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.2821 109.4122 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.0521 108.3445 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.9985 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.3744 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.6543 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.5006 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.6947 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.7994 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.1794 59.7999 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.2267 104.7724 112.3225 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.1949 106.1643 111.1992 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.6245 121.8227 112.8417 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.2587 121.8675 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.9981 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -104.237 -92.8227 -114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 75.271 86.0956 64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 158.8166 -179.1081 127.1653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -21.6754 -0.1899 -53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.3241 1.0921 4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.1679 -179.9897 -176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.9513 -2.283 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 117.9359 116.2379 119.9012 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -119.7757 -120.143 -119.2978 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 118.7742 117.91 119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -122.3385 -123.5691 -120.801 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0502 0.05 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -119.6995 -119.7161 -119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.8122 -1.1952 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 121.4761 122.424 120.801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 105.5416 114.6688 95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -146.1866 -127.1653 179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -3.0175 -4.854 -1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -73.9666 -64.2899 -83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 34.3051 53.876 0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.4743 176.1874 179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.1179 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.8573 -121.7602 -116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 120.0504 121.0626 121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -119.3957 -119.2978 -121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 121.8648 118.942 121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.7725 1.7648 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 118.0106 119.9012 116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.7289 -1.8591 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -121.8211 -119.0362 -121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -105.2083 -114.6688 -95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 73.9365 64.2899 83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 4.2446 6.7722 1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -176.6106 -174.2692 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 145.3996 125.2257 -179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -35.4555 -55.8156 -0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 101.3892 88.1074 114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -3.4973 -1.0921 -4.854 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -159.5461 179.1081 -127.1653 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -77.7548 -90.8108 -64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.3587 179.9897 176.1874 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 21.3099 0.1899 53.876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714333 2.650550 -0.349462 2 6 0 -1.109299 1.341786 0.003031 3 6 0 -0.857457 0.183135 -0.773760 4 6 0 0.763996 -0.231305 0.905359 5 6 0 0.352534 0.972252 1.515301 6 6 0 1.085963 2.172551 1.484680 7 1 0 -1.207785 3.508668 0.081110 8 1 0 -1.634164 1.212669 0.934487 9 1 0 -0.594370 0.975199 2.028260 10 1 0 2.059814 2.210354 1.019971 11 1 0 0.900498 2.942209 2.218495 12 1 0 -0.226626 2.829434 -1.295988 13 1 0 -1.574513 -0.623679 -0.785490 14 1 0 -0.369409 0.293712 -1.730499 15 1 0 1.736973 -0.255866 0.437939 16 1 0 0.524566 -1.172538 1.376537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411776 0.000000 3 C 2.507717 1.417498 0.000000 4 C 3.473488 2.607306 2.370720 0.000000 5 C 2.726211 2.135526 2.706766 1.410631 0.000000 6 C 2.614121 2.775722 3.582626 2.493552 1.406973 7 H 1.079470 2.170524 3.451478 4.307517 3.305285 8 H 2.135911 1.076924 2.140402 2.799479 2.083774 9 H 2.911143 2.121577 2.923679 2.135818 1.076924 10 H 3.124902 3.439746 3.979643 2.766582 2.166345 11 H 3.047482 3.392479 4.433563 3.437172 2.162285 12 H 1.079708 2.163252 2.770120 3.898125 3.418756 13 H 3.413298 2.168235 1.079470 2.912311 3.399139 14 H 2.753347 2.156624 1.079708 2.916848 3.393647 15 H 3.882802 3.292856 2.896896 1.079708 2.141413 16 H 4.373779 3.298160 2.893374 1.079470 2.156149 6 7 8 9 10 6 C 0.000000 7 H 3.002748 0.000000 8 H 2.936525 2.486295 0.000000 9 H 2.133694 3.253634 1.527712 0.000000 10 H 1.079708 3.639270 3.827291 3.096279 0.000000 11 H 1.079470 3.055183 3.326334 2.477892 1.821012 12 H 3.144280 1.822205 3.093560 3.824140 3.312813 13 H 4.477802 4.238134 2.516755 3.381462 4.949723 14 H 3.998190 3.784277 3.089699 3.826658 4.140015 15 H 2.723360 4.792770 3.710488 3.078929 2.554453 16 H 3.393595 5.156827 3.247266 2.507895 3.732035 11 12 13 14 15 11 H 0.000000 12 H 3.692521 0.000000 13 H 5.278746 3.741844 0.000000 14 H 4.921560 2.576640 1.785196 0.000000 15 H 3.754698 4.047381 3.549366 3.072622 0.000000 16 H 4.216796 4.870570 3.062962 3.550036 1.786389 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 -1.030644 1.454201 -0.195137 2 6 0 -1.042085 0.189691 0.432552 3 6 0 -1.433194 -1.020994 -0.192409 4 6 0 0.901582 -1.432251 -0.191554 5 6 0 1.061712 -0.177069 0.431947 6 6 0 1.539703 0.978168 -0.213440 7 1 0 -1.056702 2.359783 0.391802 8 1 0 -0.723000 0.139539 1.459895 9 1 0 0.786558 -0.095059 1.469892 10 1 0 1.868389 0.937915 -1.241114 11 1 0 1.945707 1.795080 0.363684 12 1 0 -1.386256 1.555187 -1.209589 13 1 0 -1.931543 -1.787063 0.382083 14 1 0 -1.795885 -0.988684 -1.208863 15 1 0 1.227810 -1.534784 -1.215679 16 1 0 1.082477 -2.332395 0.376137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3467890 3.5909536 2.2716007 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 225.1089536832 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 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=4724104. 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) = -231.487529555 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.18307 -11.17903 -11.17364 -11.17182 -11.16763 Alpha occ. eigenvalues -- -11.16100 -1.09357 -1.02420 -0.92242 -0.88384 Alpha occ. eigenvalues -- -0.80042 -0.72322 -0.65831 -0.61806 -0.59991 Alpha occ. eigenvalues -- -0.57256 -0.53777 -0.52937 -0.51359 -0.48001 Alpha occ. eigenvalues -- -0.46570 -0.27248 -0.26564 Alpha virt. eigenvalues -- 0.09953 0.13004 0.25186 0.29664 0.30367 Alpha virt. eigenvalues -- 0.32414 0.34536 0.34993 0.35578 0.36223 Alpha virt. eigenvalues -- 0.36839 0.39642 0.47170 0.50447 0.55372 Alpha virt. eigenvalues -- 0.57332 0.62003 0.82749 0.85933 0.95706 Alpha virt. eigenvalues -- 0.97929 0.98774 1.02024 1.02206 1.02561 Alpha virt. eigenvalues -- 1.05189 1.07202 1.11207 1.15584 1.21479 Alpha virt. eigenvalues -- 1.23297 1.26017 1.26624 1.31307 1.32041 Alpha virt. eigenvalues -- 1.36002 1.36160 1.36644 1.38099 1.38449 Alpha virt. eigenvalues -- 1.44455 1.44876 1.56240 1.62411 1.73016 Alpha virt. eigenvalues -- 1.77495 1.78979 2.01326 2.07924 2.32982 Alpha virt. eigenvalues -- 2.94995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245604 0.515440 -0.077733 -0.004942 -0.042620 -0.003454 2 C 0.515440 5.631480 0.394661 -0.050692 -0.330529 -0.037696 3 C -0.077733 0.394661 5.250481 0.117868 -0.040940 -0.002635 4 C -0.004942 -0.050692 0.117868 5.279891 0.386745 -0.079980 5 C -0.042620 -0.330529 -0.040940 0.386745 5.646983 0.515697 6 C -0.003454 -0.037696 -0.002635 -0.079980 0.515697 5.223388 7 H 0.390289 -0.047495 0.002200 -0.000039 0.000502 0.000227 8 H -0.041237 0.408766 -0.044760 -0.000285 -0.020666 0.000808 9 H 0.000759 -0.021627 0.001237 -0.045295 0.409739 -0.040272 10 H -0.000194 0.000625 0.000056 0.000322 -0.050685 0.394479 11 H 0.000383 0.000636 -0.000035 0.002327 -0.048167 0.389225 12 H 0.395272 -0.052144 0.000225 0.000086 0.000798 0.000036 13 H 0.001892 -0.047572 0.388852 -0.002824 0.000363 -0.000006 14 H 0.000248 -0.051872 0.391738 -0.002468 0.000924 0.000080 15 H 0.000150 0.000968 -0.002272 0.393668 -0.054278 -0.000033 16 H 0.000003 0.000263 -0.003075 0.390170 -0.049204 0.002015 7 8 9 10 11 12 1 C 0.390289 -0.041237 0.000759 -0.000194 0.000383 0.395272 2 C -0.047495 0.408766 -0.021627 0.000625 0.000636 -0.052144 3 C 0.002200 -0.044760 0.001237 0.000056 -0.000035 0.000225 4 C -0.000039 -0.000285 -0.045295 0.000322 0.002327 0.000086 5 C 0.000502 -0.020666 0.409739 -0.050685 -0.048167 0.000798 6 C 0.000227 0.000808 -0.040272 0.394479 0.389225 0.000036 7 H 0.473571 -0.001170 0.000068 -0.000010 0.000051 -0.025228 8 H -0.001170 0.471368 -0.007985 -0.000025 0.000009 0.001971 9 H 0.000068 -0.007985 0.468361 0.001908 -0.001215 -0.000033 10 H -0.000010 -0.000025 0.001908 0.472618 -0.025143 -0.000047 11 H 0.000051 0.000009 -0.001215 -0.025143 0.472859 -0.000016 12 H -0.025228 0.001971 -0.000033 -0.000047 -0.000016 0.477328 13 H -0.000051 -0.001692 0.000018 0.000000 0.000000 -0.000003 14 H 0.000024 0.002126 -0.000031 -0.000008 0.000001 0.001641 15 H 0.000001 -0.000022 0.002220 0.001666 0.000032 -0.000009 16 H 0.000000 0.000082 -0.001912 -0.000006 -0.000055 0.000001 13 14 15 16 1 C 0.001892 0.000248 0.000150 0.000003 2 C -0.047572 -0.051872 0.000968 0.000263 3 C 0.388852 0.391738 -0.002272 -0.003075 4 C -0.002824 -0.002468 0.393668 0.390170 5 C 0.000363 0.000924 -0.054278 -0.049204 6 C -0.000006 0.000080 -0.000033 0.002015 7 H -0.000051 0.000024 0.000001 0.000000 8 H -0.001692 0.002126 -0.000022 0.000082 9 H 0.000018 -0.000031 0.002220 -0.001912 10 H 0.000000 -0.000008 0.001666 -0.000006 11 H 0.000000 0.000001 0.000032 -0.000055 12 H -0.000003 0.001641 -0.000009 0.000001 13 H 0.473774 -0.028357 -0.000002 -0.000045 14 H -0.028357 0.474275 -0.000081 0.000009 15 H -0.000002 -0.000081 0.475657 -0.027972 16 H -0.000045 0.000009 -0.027972 0.474906 Mulliken charges: 1 1 C -0.379861 2 C -0.313213 3 C -0.375866 4 C -0.384551 5 C -0.324662 6 C -0.361881 7 H 0.207059 8 H 0.232713 9 H 0.234059 10 H 0.204443 11 H 0.209106 12 H 0.200123 13 H 0.215652 14 H 0.211751 15 H 0.210307 16 H 0.214820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027321 2 C -0.080500 3 C 0.051537 4 C 0.040576 5 C -0.090603 6 C 0.051668 Electronic spatial extent (au): = 613.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0368 Y= -0.1716 Z= 0.2869 Tot= 0.3363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9410 YY= -37.5162 ZZ= -36.6096 XY= 1.3657 XZ= 0.0541 YZ= -0.0538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2521 YY= 1.1727 ZZ= 2.0793 XY= 1.3657 XZ= 0.0541 YZ= -0.0538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9878 YYY= 0.7742 ZZZ= -0.2820 XYY= 0.9456 XXY= -1.6247 XXZ= -5.2827 XZZ= 0.1860 YZZ= 0.0916 YYZ= 2.4333 XYZ= 1.4365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.5860 YYYY= -327.8706 ZZZZ= -91.8414 XXXY= 19.0019 XXXZ= 0.0291 YYYX= -3.3855 YYYZ= 0.3451 ZZZX= 0.1100 ZZZY= 0.0834 XXYY= -112.6065 XXZZ= -79.7706 YYZZ= -71.4302 XXYZ= -0.9377 YYXZ= 0.4569 ZZXY= 0.2647 N-N= 2.251089536832D+02 E-N=-9.880986774324D+02 KE= 2.309002117327D+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 -0.039449514 -0.061708833 -0.004145824 2 6 -0.054378779 0.073924520 -0.093382485 3 6 0.017947555 0.010606137 0.021507292 4 6 -0.009483156 0.008722429 -0.014559709 5 6 0.102258245 0.031344350 0.068989682 6 6 -0.016946549 -0.065413836 0.021108385 7 1 0.011795715 -0.004909585 0.010457323 8 1 -0.018298389 0.005542432 -0.027483719 9 1 0.026223319 -0.004950044 0.018723447 10 1 -0.006904868 -0.001257518 -0.004110023 11 1 -0.010388165 0.002523321 -0.012382550 12 1 0.003085574 -0.003308349 0.005740145 13 1 0.007739666 -0.001885738 0.014165792 14 1 0.004903665 0.002708199 0.006568979 15 1 -0.005169646 0.004313607 -0.003793295 16 1 -0.012934675 0.003748909 -0.007403440 ------------------------------------------------------------------- Cartesian Forces: Max 0.102258245 RMS 0.031782873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085414312 RMS 0.022416966 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00717 0.01805 0.01895 0.01973 0.03299 Eigenvalues --- 0.03429 0.03808 0.04036 0.05026 0.05114 Eigenvalues --- 0.05190 0.05237 0.05785 0.06015 0.07173 Eigenvalues --- 0.07523 0.07730 0.08138 0.08184 0.08637 Eigenvalues --- 0.08786 0.10318 0.10538 0.12311 0.15992 Eigenvalues --- 0.15999 0.17420 0.21928 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.39127 0.41587 Eigenvalues --- 0.43013 0.438681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D30 D26 D27 D14 1 0.23317 0.22749 0.22703 0.22135 0.22039 D11 D15 D12 D28 D23 1 0.21777 0.21647 0.21385 0.21093 0.20779 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06064 -0.06064 0.04661 0.05114 2 R2 -0.65480 0.65480 0.00091 0.01805 3 R3 0.00382 -0.00382 -0.01088 0.01895 4 R4 0.00317 -0.00317 0.01044 0.01973 5 R5 -0.06043 0.06043 -0.02049 0.03299 6 R6 0.00000 0.00000 -0.03792 0.03429 7 R7 0.52559 -0.52559 0.03163 0.03808 8 R8 -0.00382 0.00382 0.00537 0.04036 9 R9 -0.00317 0.00317 0.00779 0.05026 10 R10 -0.06061 0.06061 -0.00011 0.00717 11 R11 -0.00317 0.00317 0.00923 0.05190 12 R12 -0.00382 0.00382 -0.00037 0.05237 13 R13 0.06057 -0.06057 -0.00445 0.05785 14 R14 0.00000 0.00000 -0.00082 0.06015 15 R15 0.00317 -0.00317 0.00016 0.07173 16 R16 0.00382 -0.00382 -0.00735 0.07523 17 A1 0.10729 -0.10729 -0.00284 0.07730 18 A2 -0.01713 0.01713 0.00539 0.08138 19 A3 -0.02318 0.02318 0.00552 0.08184 20 A4 0.02516 -0.02516 -0.00092 0.08637 21 A5 0.01158 -0.01158 -0.00034 0.08786 22 A6 -0.01939 0.01939 -0.02598 0.10318 23 A7 0.00063 -0.00063 -0.03968 0.10538 24 A8 -0.01235 0.01235 -0.00233 0.12311 25 A9 0.01172 -0.01172 0.00190 0.15992 26 A10 -0.10179 0.10179 0.00141 0.15999 27 A11 0.03530 -0.03530 0.00531 0.17420 28 A12 0.02735 -0.02735 0.03038 0.21928 29 A13 -0.03657 0.03657 -0.00057 0.36028 30 A14 -0.00788 0.00788 -0.00268 0.36030 31 A15 0.02650 -0.02650 -0.00003 0.36030 32 A16 -0.13463 0.13463 -0.00267 0.36030 33 A17 0.00059 -0.00059 0.00055 0.36057 34 A18 -0.02758 0.02758 -0.00301 0.36058 35 A19 0.03457 -0.03457 -0.00077 0.36058 36 A20 0.04439 -0.04439 -0.00308 0.36058 37 A21 0.02557 -0.02557 -0.00708 0.36369 38 A22 0.00011 -0.00011 -0.00776 0.36369 39 A23 0.01195 -0.01195 -0.00778 0.39127 40 A24 -0.01205 0.01205 -0.00411 0.41587 41 A25 0.11459 -0.11459 0.00897 0.43013 42 A26 0.01815 -0.01815 -0.05995 0.43868 43 A27 0.01113 -0.01113 0.000001000.00000 44 A28 -0.02256 0.02256 0.000001000.00000 45 A29 -0.01635 0.01635 0.000001000.00000 46 A30 -0.01910 0.01910 0.000001000.00000 47 D1 -0.05940 0.05940 0.000001000.00000 48 D2 -0.05897 0.05897 0.000001000.00000 49 D3 -0.15210 0.15210 0.000001000.00000 50 D4 -0.15168 0.15168 0.000001000.00000 51 D5 0.01303 -0.01303 0.000001000.00000 52 D6 0.01346 -0.01346 0.000001000.00000 53 D7 0.00676 -0.00676 0.000001000.00000 54 D8 0.01335 -0.01335 0.000001000.00000 55 D9 0.00600 -0.00600 0.000001000.00000 56 D10 0.00070 -0.00070 0.000001000.00000 57 D11 0.00729 -0.00729 0.000001000.00000 58 D12 -0.00006 0.00006 0.000001000.00000 59 D13 -0.00321 0.00321 0.000001000.00000 60 D14 0.00337 -0.00337 0.000001000.00000 61 D15 -0.00398 0.00398 0.000001000.00000 62 D16 -0.05069 0.05069 0.000001000.00000 63 D17 -0.14839 0.14839 0.000001000.00000 64 D18 0.01169 -0.01169 0.000001000.00000 65 D19 -0.05102 0.05102 0.000001000.00000 66 D20 -0.14871 0.14871 0.000001000.00000 67 D21 0.01137 -0.01137 0.000001000.00000 68 D22 0.00025 -0.00025 0.000001000.00000 69 D23 0.01107 -0.01107 0.000001000.00000 70 D24 -0.00395 0.00395 0.000001000.00000 71 D25 -0.00137 0.00137 0.000001000.00000 72 D26 0.00945 -0.00945 0.000001000.00000 73 D27 -0.00558 0.00558 0.000001000.00000 74 D28 -0.00551 0.00551 0.000001000.00000 75 D29 0.00531 -0.00531 0.000001000.00000 76 D30 -0.00971 0.00971 0.000001000.00000 77 D31 0.05090 -0.05090 0.000001000.00000 78 D32 0.05098 -0.05098 0.000001000.00000 79 D33 -0.01738 0.01738 0.000001000.00000 80 D34 -0.01731 0.01731 0.000001000.00000 81 D35 0.15436 -0.15436 0.000001000.00000 82 D36 0.15444 -0.15444 0.000001000.00000 83 D37 0.07297 -0.07297 0.000001000.00000 84 D38 -0.01341 0.01341 0.000001000.00000 85 D39 0.15175 -0.15175 0.000001000.00000 86 D40 0.07271 -0.07271 0.000001000.00000 87 D41 -0.01367 0.01367 0.000001000.00000 88 D42 0.15149 -0.15149 0.000001000.00000 RFO step: Lambda0=7.873368722D-02 Lambda=-6.03515487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.194 Iteration 1 RMS(Cart)= 0.03639348 RMS(Int)= 0.00220779 Iteration 2 RMS(Cart)= 0.00307474 RMS(Int)= 0.00024987 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00024987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66787 -0.08541 0.00000 0.00367 0.00358 2.67145 R2 4.93997 0.06792 0.00000 -0.17305 -0.17312 4.76685 R3 2.03990 -0.00512 0.00000 0.00011 0.00011 2.04001 R4 2.04035 -0.00419 0.00000 0.00011 0.00011 2.04046 R5 2.67868 -0.02794 0.00000 -0.02587 -0.02598 2.65270 R6 2.03509 -0.01552 0.00000 -0.00355 -0.00355 2.03154 R7 4.48001 0.02851 0.00000 0.22040 0.22047 4.70048 R8 2.03990 -0.00389 0.00000 -0.00219 -0.00219 2.03772 R9 2.04035 -0.00333 0.00000 -0.00184 -0.00184 2.03851 R10 2.66571 -0.01510 0.00000 -0.02335 -0.02325 2.64246 R11 2.04035 -0.00311 0.00000 -0.00179 -0.00179 2.03856 R12 2.03990 -0.00363 0.00000 -0.00213 -0.00213 2.03777 R13 2.65879 -0.08506 0.00000 0.00412 0.00422 2.66301 R14 2.03509 -0.01415 0.00000 -0.00324 -0.00324 2.03185 R15 2.04035 -0.00450 0.00000 0.00003 0.00003 2.04039 R16 2.03990 -0.00483 0.00000 0.00018 0.00018 2.04008 A1 1.41818 0.01843 0.00000 0.05266 0.05242 1.47060 A2 2.10536 -0.00119 0.00000 -0.00691 -0.00794 2.09741 A3 2.09306 -0.00311 0.00000 -0.00979 -0.00999 2.08307 A4 1.75210 0.00778 0.00000 0.01214 0.01254 1.76464 A5 1.91166 -0.03146 0.00000 -0.01332 -0.01324 1.89842 A6 2.00915 0.00611 0.00000 -0.00475 -0.00508 2.00408 A7 2.17879 0.02885 0.00000 0.00768 0.00757 2.18636 A8 2.05268 -0.01423 0.00000 -0.00796 -0.00795 2.04473 A9 2.05169 -0.01475 0.00000 0.00017 0.00017 2.05185 A10 1.44675 0.03511 0.00000 -0.01398 -0.01417 1.43258 A11 2.09309 -0.00664 0.00000 0.00977 0.00946 2.10255 A12 2.07395 -0.00833 0.00000 0.00599 0.00558 2.07952 A13 1.90854 -0.00079 0.00000 -0.01541 -0.01530 1.89324 A14 1.91384 -0.03224 0.00000 -0.01996 -0.01984 1.89400 A15 1.94677 0.01230 0.00000 0.01395 0.01345 1.96022 A16 1.52838 0.02719 0.00000 -0.02848 -0.02836 1.50002 A17 1.88988 -0.03065 0.00000 -0.01661 -0.01649 1.87339 A18 1.88586 0.00280 0.00000 -0.01127 -0.01120 1.87467 A19 2.05946 -0.00458 0.00000 0.00921 0.00852 2.06799 A20 2.08348 -0.00598 0.00000 0.01345 0.01285 2.09632 A21 1.94873 0.00984 0.00000 0.01334 0.01288 1.96161 A22 2.17295 0.02750 0.00000 0.00699 0.00708 2.18003 A23 2.05416 -0.01088 0.00000 0.00188 0.00179 2.05595 A24 2.05599 -0.01686 0.00000 -0.00907 -0.00916 2.04682 A25 1.38194 0.02027 0.00000 0.05639 0.05641 1.43835 A26 1.88891 -0.03107 0.00000 -0.01084 -0.01076 1.87815 A27 1.80109 0.00618 0.00000 0.00635 0.00653 1.80762 A28 2.10529 -0.00437 0.00000 -0.00990 -0.01025 2.09504 A29 2.09891 -0.00095 0.00000 -0.00638 -0.00731 2.09160 A30 2.00709 0.00688 0.00000 -0.00465 -0.00496 2.00213 D1 -1.81928 0.04537 0.00000 0.01496 0.01509 -1.80419 D2 1.31373 0.02608 0.00000 -0.00112 -0.00102 1.31270 D3 2.77187 0.02555 0.00000 -0.03018 -0.02993 2.74194 D4 -0.37831 0.00627 0.00000 -0.04626 -0.04604 -0.42435 D5 0.05802 0.01922 0.00000 0.02861 0.02853 0.08655 D6 -3.09216 -0.00006 0.00000 0.01253 0.01242 -3.07974 D7 -0.01660 0.00049 0.00000 0.00283 0.00274 -0.01387 D8 2.05837 0.00251 0.00000 0.00806 0.00781 2.06618 D9 -2.09048 -0.00127 0.00000 0.00082 0.00033 -2.09015 D10 2.07300 0.00099 0.00000 0.00140 0.00182 2.07482 D11 -2.13521 0.00301 0.00000 0.00663 0.00690 -2.12831 D12 -0.00088 -0.00077 0.00000 -0.00062 -0.00058 -0.00146 D13 -2.08915 -0.00151 0.00000 -0.00339 -0.00318 -2.09233 D14 -0.01418 0.00052 0.00000 0.00184 0.00189 -0.01228 D15 2.12016 -0.00327 0.00000 -0.00540 -0.00558 2.11457 D16 1.84205 -0.03867 0.00000 -0.05009 -0.05008 1.79197 D17 -2.55144 -0.02013 0.00000 -0.07522 -0.07543 -2.62686 D18 -0.05266 -0.02031 0.00000 -0.02007 -0.01995 -0.07262 D19 -1.29096 -0.01941 0.00000 -0.03398 -0.03388 -1.32484 D20 0.59874 -0.00087 0.00000 -0.05911 -0.05922 0.53952 D21 3.09751 -0.00104 0.00000 -0.00396 -0.00375 3.09376 D22 -0.00206 0.00049 0.00000 -0.00011 -0.00006 -0.00211 D23 -2.07445 -0.00019 0.00000 0.00238 0.00228 -2.07218 D24 2.09527 0.00412 0.00000 0.00255 0.00261 2.09788 D25 -2.08385 -0.00410 0.00000 -0.00500 -0.00491 -2.08876 D26 2.12694 -0.00478 0.00000 -0.00250 -0.00257 2.12437 D27 0.01348 -0.00047 0.00000 -0.00234 -0.00224 0.01124 D28 2.05967 0.00192 0.00000 0.00054 0.00058 2.06026 D29 -0.01272 0.00125 0.00000 0.00303 0.00292 -0.00981 D30 -2.12618 0.00555 0.00000 0.00319 0.00325 -2.12293 D31 -1.83623 0.04009 0.00000 0.05047 0.05035 -1.78588 D32 1.29044 0.02086 0.00000 0.03464 0.03451 1.32494 D33 0.07408 0.01938 0.00000 0.01719 0.01703 0.09111 D34 -3.08244 0.00014 0.00000 0.00137 0.00118 -3.08126 D35 2.53770 0.02195 0.00000 0.07803 0.07819 2.61590 D36 -0.61882 0.00271 0.00000 0.06220 0.06235 -0.55647 D37 1.76958 -0.04331 0.00000 -0.00819 -0.00821 1.76137 D38 -0.06104 -0.01874 0.00000 -0.02765 -0.02752 -0.08856 D39 -2.78461 -0.02467 0.00000 0.03142 0.03132 -2.75329 D40 -1.35708 -0.02410 0.00000 0.00757 0.00748 -1.34959 D41 3.09549 0.00047 0.00000 -0.01190 -0.01183 3.08366 D42 0.37193 -0.00546 0.00000 0.04718 0.04701 0.41894 Item Value Threshold Converged? Maximum Force 0.085414 0.000450 NO RMS Force 0.022417 0.000300 NO Maximum Displacement 0.089936 0.001800 NO RMS Displacement 0.038337 0.001200 NO Predicted change in Energy=-4.893055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680896 2.646801 -0.321144 2 6 0 -1.131494 1.341403 -0.018868 3 6 0 -0.899907 0.201670 -0.804924 4 6 0 0.802906 -0.242623 0.952951 5 6 0 0.372060 0.954575 1.532958 6 6 0 1.056203 2.183660 1.448330 7 1 0 -1.182669 3.505026 0.099634 8 1 0 -1.676690 1.210664 0.898405 9 1 0 -0.564365 0.947268 2.061288 10 1 0 2.025452 2.231225 0.974936 11 1 0 0.876380 2.950477 2.186646 12 1 0 -0.180190 2.829692 -1.260151 13 1 0 -1.606996 -0.612434 -0.809247 14 1 0 -0.394578 0.310253 -1.751771 15 1 0 1.766868 -0.262265 0.469098 16 1 0 0.554302 -1.186260 1.411832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413673 0.000000 3 C 2.502134 1.403749 0.000000 4 C 3.489091 2.682438 2.487388 0.000000 5 C 2.722139 2.195102 2.765947 1.398328 0.000000 6 C 2.522508 2.765516 3.582151 2.489259 1.409206 7 H 1.079528 2.167470 3.436618 4.326146 3.313065 8 H 2.131054 1.075044 2.126685 2.874616 2.160004 9 H 2.928817 2.191808 2.980550 2.124542 1.075210 10 H 3.029330 3.427205 3.980543 2.759534 2.162159 11 H 2.967547 3.388948 4.434031 3.423929 2.159924 12 H 1.079764 2.158881 2.762558 3.911959 3.409179 13 H 3.423232 2.160621 1.078313 3.008277 3.443560 14 H 2.754656 2.146921 1.078734 3.009180 3.433997 15 H 3.883130 3.348188 2.991665 1.078760 2.134945 16 H 4.384207 3.358257 2.992504 1.078344 2.151990 6 7 8 9 10 6 C 0.000000 7 H 2.928743 0.000000 8 H 2.952599 2.479151 0.000000 9 H 2.128525 3.282151 1.630627 0.000000 10 H 1.079726 3.561005 3.840997 3.088018 0.000000 11 H 1.079563 2.983761 3.347340 2.470690 1.818222 12 H 3.046620 1.819356 3.085471 3.837065 3.196659 13 H 4.472966 4.237876 2.498924 3.429245 4.946149 14 H 3.981842 3.775628 3.078634 3.869630 4.120875 15 H 2.728825 4.798828 3.769870 3.071268 2.557387 16 H 3.407286 5.171759 3.314540 2.495025 3.746247 11 12 13 14 15 11 H 0.000000 12 H 3.607124 0.000000 13 H 5.276066 3.753308 0.000000 14 H 4.908895 2.575893 1.791553 0.000000 15 H 3.750287 4.042467 3.624879 3.151490 0.000000 16 H 4.220980 4.879225 3.151773 3.626059 1.792437 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 -1.046060 1.409923 -0.191348 2 6 0 -1.081139 0.141716 0.432264 3 6 0 -1.442063 -1.060671 -0.195836 4 6 0 1.022045 -1.400179 -0.195949 5 6 0 1.094138 -0.152634 0.431550 6 6 0 1.450853 1.051842 -0.207084 7 1 0 -1.123530 2.308557 0.401810 8 1 0 -0.786407 0.094492 1.465038 9 1 0 0.832631 -0.099399 1.473115 10 1 0 1.773006 1.042376 -1.237587 11 1 0 1.828855 1.877741 0.376407 12 1 0 -1.389395 1.508326 -1.210332 13 1 0 -1.896829 -1.858048 0.369972 14 1 0 -1.784700 -1.037041 -1.218435 15 1 0 1.335873 -1.477345 -1.225162 16 1 0 1.223850 -2.299636 0.363586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429242 3.5380913 2.2501582 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 224.4612310777 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.003371 0.000806 -0.020571 Ang= -2.39 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=4724060. 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) = -231.499180313 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0026 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 -0.017570900 -0.044333086 0.003191084 2 6 -0.046899613 0.037865047 -0.086688606 3 6 -0.002001951 0.030020155 0.013201270 4 6 0.000792415 0.022420148 0.010805359 5 6 0.088178905 0.000532815 0.053277233 6 6 -0.017945837 -0.042557222 0.004462663 7 1 0.009391747 -0.005478571 0.008862112 8 1 -0.014621869 0.004302692 -0.019845942 9 1 0.019051304 -0.003968251 0.014845437 10 1 -0.006607559 -0.001223012 -0.003394852 11 1 -0.009665973 0.001156009 -0.010894606 12 1 0.002804054 -0.002940963 0.005770461 13 1 0.009630018 -0.003863351 0.015185080 14 1 0.005204766 0.001649225 0.005803934 15 1 -0.004860068 0.003535106 -0.004607421 16 1 -0.014879439 0.002883260 -0.009973207 ------------------------------------------------------------------- Cartesian Forces: Max 0.088178905 RMS 0.025178411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059044128 RMS 0.018081393 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12013 0.00703 0.01819 0.01925 0.02054 Eigenvalues --- 0.03329 0.03651 0.04139 0.05075 0.05174 Eigenvalues --- 0.05288 0.05423 0.05629 0.06085 0.07269 Eigenvalues --- 0.07638 0.07776 0.07980 0.08066 0.08500 Eigenvalues --- 0.08524 0.10342 0.11352 0.12249 0.15986 Eigenvalues --- 0.15994 0.17469 0.22084 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36052 0.36057 0.36058 Eigenvalues --- 0.36058 0.36322 0.36369 0.38986 0.39418 Eigenvalues --- 0.41725 0.440151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D35 D39 1 0.64956 -0.51959 -0.16111 -0.16091 -0.15712 D42 D3 D4 D17 D20 1 -0.15655 0.15644 0.15623 0.15535 0.15525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06015 -0.06015 0.01334 -0.12013 2 R2 -0.64956 0.64956 -0.00019 0.00703 3 R3 0.00380 -0.00380 0.00013 0.01819 4 R4 0.00316 -0.00316 -0.00010 0.01925 5 R5 -0.06024 0.06024 -0.00069 0.02054 6 R6 0.00010 -0.00010 0.00065 0.03329 7 R7 0.51959 -0.51959 -0.00448 0.03651 8 R8 -0.00374 0.00374 -0.00271 0.04139 9 R9 -0.00311 0.00311 0.02705 0.05075 10 R10 -0.05940 0.05940 -0.02423 0.05174 11 R11 -0.00311 0.00311 0.00556 0.05288 12 R12 -0.00374 0.00374 -0.00166 0.05423 13 R13 0.06090 -0.06090 -0.00260 0.05629 14 R14 0.00009 -0.00009 0.00773 0.06085 15 R15 0.00316 -0.00316 0.00108 0.07269 16 R16 0.00380 -0.00380 0.00503 0.07638 17 A1 0.10490 -0.10490 -0.00156 0.07776 18 A2 -0.02204 0.02204 -0.00134 0.07980 19 A3 -0.02549 0.02549 0.00408 0.08066 20 A4 0.03237 -0.03237 -0.00031 0.08500 21 A5 0.01221 -0.01221 0.00111 0.08524 22 A6 -0.02275 0.02275 -0.00161 0.10342 23 A7 -0.00011 0.00011 -0.04686 0.11352 24 A8 -0.01180 0.01180 -0.00511 0.12249 25 A9 0.01191 -0.01191 0.00159 0.15986 26 A10 -0.10202 0.10202 0.00135 0.15994 27 A11 0.03275 -0.03275 0.00419 0.17469 28 A12 0.02493 -0.02493 0.02580 0.22084 29 A13 -0.04183 0.04183 -0.00227 0.36027 30 A14 -0.00621 0.00621 -0.00255 0.36029 31 A15 0.02630 -0.02630 0.00000 0.36030 32 A16 -0.13277 0.13277 -0.00079 0.36030 33 A17 0.00208 -0.00208 -0.00282 0.36052 34 A18 -0.03317 0.03317 -0.00143 0.36057 35 A19 0.03097 -0.03097 0.00000 0.36058 36 A20 0.04038 -0.04038 -0.00031 0.36058 37 A21 0.02540 -0.02540 -0.00841 0.36322 38 A22 0.00007 -0.00007 -0.00023 0.36369 39 A23 0.01178 -0.01178 -0.00132 0.38986 40 A24 -0.01183 0.01183 0.00827 0.39418 41 A25 0.11330 -0.11330 -0.00133 0.41725 42 A26 0.01874 -0.01874 -0.05074 0.44015 43 A27 0.01787 -0.01787 0.000001000.00000 44 A28 -0.02579 0.02579 0.000001000.00000 45 A29 -0.02071 0.02071 0.000001000.00000 46 A30 -0.02234 0.02234 0.000001000.00000 47 D1 -0.05884 0.05884 0.000001000.00000 48 D2 -0.05862 0.05862 0.000001000.00000 49 D3 -0.15644 0.15644 0.000001000.00000 50 D4 -0.15623 0.15623 0.000001000.00000 51 D5 0.01181 -0.01181 0.000001000.00000 52 D6 0.01202 -0.01202 0.000001000.00000 53 D7 0.00627 -0.00627 0.000001000.00000 54 D8 0.01243 -0.01243 0.000001000.00000 55 D9 0.00502 -0.00502 0.000001000.00000 56 D10 0.00138 -0.00138 0.000001000.00000 57 D11 0.00753 -0.00753 0.000001000.00000 58 D12 0.00012 -0.00012 0.000001000.00000 59 D13 -0.00258 0.00258 0.000001000.00000 60 D14 0.00358 -0.00358 0.000001000.00000 61 D15 -0.00383 0.00383 0.000001000.00000 62 D16 -0.04946 0.04946 0.000001000.00000 63 D17 -0.15535 0.15535 0.000001000.00000 64 D18 0.01222 -0.01222 0.000001000.00000 65 D19 -0.04936 0.04936 0.000001000.00000 66 D20 -0.15525 0.15525 0.000001000.00000 67 D21 0.01231 -0.01231 0.000001000.00000 68 D22 0.00050 -0.00050 0.000001000.00000 69 D23 0.00982 -0.00982 0.000001000.00000 70 D24 -0.00308 0.00308 0.000001000.00000 71 D25 -0.00167 0.00167 0.000001000.00000 72 D26 0.00765 -0.00765 0.000001000.00000 73 D27 -0.00525 0.00525 0.000001000.00000 74 D28 -0.00451 0.00451 0.000001000.00000 75 D29 0.00482 -0.00482 0.000001000.00000 76 D30 -0.00808 0.00808 0.000001000.00000 77 D31 0.04905 -0.04905 0.000001000.00000 78 D32 0.04925 -0.04925 0.000001000.00000 79 D33 -0.01816 0.01816 0.000001000.00000 80 D34 -0.01796 0.01796 0.000001000.00000 81 D35 0.16091 -0.16091 0.000001000.00000 82 D36 0.16111 -0.16111 0.000001000.00000 83 D37 0.07282 -0.07282 0.000001000.00000 84 D38 -0.01196 0.01196 0.000001000.00000 85 D39 0.15712 -0.15712 0.000001000.00000 86 D40 0.07225 -0.07225 0.000001000.00000 87 D41 -0.01253 0.01253 0.000001000.00000 88 D42 0.15655 -0.15655 0.000001000.00000 RFO step: Lambda0=1.463833537D-03 Lambda=-3.93569183D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.06911961 RMS(Int)= 0.00253213 Iteration 2 RMS(Cart)= 0.00343162 RMS(Int)= 0.00046472 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00046468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67145 -0.05904 0.00000 -0.02964 -0.02971 2.64175 R2 4.76685 0.04226 0.00000 0.07873 0.07865 4.84549 R3 2.04001 -0.00527 0.00000 -0.00504 -0.00504 2.03497 R4 2.04046 -0.00422 0.00000 -0.00397 -0.00397 2.03649 R5 2.65270 -0.04274 0.00000 -0.05628 -0.05633 2.59638 R6 2.03154 -0.01004 0.00000 -0.00707 -0.00707 2.02447 R7 4.70048 0.03637 0.00000 0.21177 0.21185 4.91233 R8 2.03772 -0.00346 0.00000 -0.00394 -0.00394 2.03378 R9 2.03851 -0.00249 0.00000 -0.00257 -0.00257 2.03594 R10 2.64246 -0.03343 0.00000 -0.04821 -0.04818 2.59428 R11 2.03856 -0.00234 0.00000 -0.00245 -0.00245 2.03611 R12 2.03777 -0.00334 0.00000 -0.00389 -0.00389 2.03388 R13 2.66301 -0.05821 0.00000 -0.02715 -0.02709 2.63593 R14 2.03185 -0.00927 0.00000 -0.00664 -0.00664 2.02522 R15 2.04039 -0.00450 0.00000 -0.00424 -0.00424 2.03615 R16 2.04008 -0.00502 0.00000 -0.00481 -0.00481 2.03527 A1 1.47060 0.01827 0.00000 0.06743 0.06720 1.53779 A2 2.09741 -0.00182 0.00000 -0.00458 -0.00520 2.09221 A3 2.08307 -0.00270 0.00000 -0.00932 -0.00809 2.07498 A4 1.76464 0.00462 0.00000 0.00003 0.00006 1.76470 A5 1.89842 -0.02648 0.00000 -0.05775 -0.05781 1.84061 A6 2.00408 0.00584 0.00000 0.00887 0.00829 2.01237 A7 2.18636 0.01927 0.00000 0.01246 0.01196 2.19832 A8 2.04473 -0.00889 0.00000 -0.00567 -0.00628 2.03845 A9 2.05185 -0.01073 0.00000 -0.00810 -0.00870 2.04315 A10 1.43258 0.02465 0.00000 0.05104 0.05117 1.48376 A11 2.10255 -0.00390 0.00000 -0.00097 -0.00085 2.10170 A12 2.07952 -0.00523 0.00000 -0.00344 -0.00243 2.07709 A13 1.89324 -0.00124 0.00000 -0.01806 -0.01843 1.87481 A14 1.89400 -0.02703 0.00000 -0.06066 -0.06105 1.83294 A15 1.96022 0.01015 0.00000 0.01899 0.01777 1.97799 A16 1.50002 0.01850 0.00000 0.03968 0.03982 1.53984 A17 1.87339 -0.02614 0.00000 -0.06038 -0.06064 1.81275 A18 1.87467 0.00160 0.00000 -0.01419 -0.01458 1.86009 A19 2.06799 -0.00247 0.00000 0.00017 0.00079 2.06878 A20 2.09632 -0.00324 0.00000 0.00202 0.00209 2.09841 A21 1.96161 0.00842 0.00000 0.01730 0.01624 1.97785 A22 2.18003 0.01863 0.00000 0.01241 0.01179 2.19182 A23 2.05595 -0.00845 0.00000 -0.00593 -0.00655 2.04940 A24 2.04682 -0.01063 0.00000 -0.00818 -0.00879 2.03804 A25 1.43835 0.02037 0.00000 0.07471 0.07471 1.51306 A26 1.87815 -0.02633 0.00000 -0.05658 -0.05672 1.82143 A27 1.80762 0.00279 0.00000 -0.00706 -0.00728 1.80035 A28 2.09504 -0.00400 0.00000 -0.01240 -0.01115 2.08389 A29 2.09160 -0.00148 0.00000 -0.00249 -0.00295 2.08865 A30 2.00213 0.00661 0.00000 0.00959 0.00881 2.01094 D1 -1.80419 0.03683 0.00000 0.10787 0.10794 -1.69626 D2 1.31270 0.01928 0.00000 0.04290 0.04287 1.35557 D3 2.74194 0.02102 0.00000 0.06920 0.06939 2.81133 D4 -0.42435 0.00347 0.00000 0.00423 0.00432 -0.42003 D5 0.08655 0.01637 0.00000 0.07840 0.07845 0.16499 D6 -3.07974 -0.00118 0.00000 0.01343 0.01338 -3.06636 D7 -0.01387 0.00057 0.00000 0.00229 0.00226 -0.01161 D8 2.06618 0.00162 0.00000 0.00949 0.00826 2.07444 D9 -2.09015 -0.00197 0.00000 -0.01038 -0.01089 -2.10104 D10 2.07482 0.00178 0.00000 0.00900 0.00960 2.08442 D11 -2.12831 0.00283 0.00000 0.01619 0.01560 -2.11272 D12 -0.00146 -0.00076 0.00000 -0.00367 -0.00356 -0.00501 D13 -2.09233 -0.00069 0.00000 -0.00602 -0.00489 -2.09722 D14 -0.01228 0.00035 0.00000 0.00118 0.00111 -0.01117 D15 2.11457 -0.00323 0.00000 -0.01869 -0.01804 2.09653 D16 1.79197 -0.03434 0.00000 -0.11658 -0.11664 1.67533 D17 -2.62686 -0.02179 0.00000 -0.10835 -0.10842 -2.73528 D18 -0.07262 -0.01659 0.00000 -0.07462 -0.07457 -0.14719 D19 -1.32484 -0.01675 0.00000 -0.05140 -0.05145 -1.37629 D20 0.53952 -0.00421 0.00000 -0.04317 -0.04322 0.49629 D21 3.09376 0.00100 0.00000 -0.00944 -0.00938 3.08438 D22 -0.00211 0.00034 0.00000 -0.00057 -0.00056 -0.00267 D23 -2.07218 -0.00058 0.00000 -0.00793 -0.00717 -2.07935 D24 2.09788 0.00304 0.00000 0.01289 0.01281 2.11069 D25 -2.08876 -0.00304 0.00000 -0.01460 -0.01443 -2.10318 D26 2.12437 -0.00396 0.00000 -0.02195 -0.02104 2.10333 D27 0.01124 -0.00033 0.00000 -0.00113 -0.00106 0.01018 D28 2.06026 0.00177 0.00000 0.01008 0.00919 2.06945 D29 -0.00981 0.00085 0.00000 0.00272 0.00258 -0.00723 D30 -2.12293 0.00448 0.00000 0.02354 0.02255 -2.10038 D31 -1.78588 0.03603 0.00000 0.12200 0.12202 -1.66386 D32 1.32494 0.01798 0.00000 0.05422 0.05419 1.37913 D33 0.09111 0.01606 0.00000 0.07476 0.07473 0.16584 D34 -3.08126 -0.00200 0.00000 0.00698 0.00689 -3.07436 D35 2.61590 0.02369 0.00000 0.11500 0.11504 2.73094 D36 -0.55647 0.00564 0.00000 0.04722 0.04720 -0.50927 D37 1.76137 -0.03563 0.00000 -0.10461 -0.10474 1.65663 D38 -0.08856 -0.01657 0.00000 -0.08099 -0.08096 -0.16952 D39 -2.75329 -0.02100 0.00000 -0.07099 -0.07103 -2.82432 D40 -1.34959 -0.01769 0.00000 -0.03719 -0.03733 -1.38693 D41 3.08366 0.00137 0.00000 -0.01357 -0.01355 3.07011 D42 0.41894 -0.00307 0.00000 -0.00356 -0.00362 0.41531 Item Value Threshold Converged? Maximum Force 0.059044 0.000450 NO RMS Force 0.018081 0.000300 NO Maximum Displacement 0.275432 0.001800 NO RMS Displacement 0.070015 0.001200 NO Predicted change in Energy=-5.397561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700634 2.640479 -0.337756 2 6 0 -1.217372 1.363315 -0.100883 3 6 0 -0.940183 0.232792 -0.830816 4 6 0 0.839178 -0.241002 1.004056 5 6 0 0.452740 0.923785 1.619366 6 6 0 1.064648 2.167196 1.460721 7 1 0 -1.193050 3.503738 0.076901 8 1 0 -1.822443 1.241931 0.774813 9 1 0 -0.444586 0.898548 2.204775 10 1 0 2.003921 2.231434 0.936690 11 1 0 0.889819 2.943872 2.186105 12 1 0 -0.146296 2.817834 -1.244740 13 1 0 -1.627403 -0.595447 -0.834678 14 1 0 -0.379452 0.326227 -1.746011 15 1 0 1.770967 -0.252713 0.463173 16 1 0 0.586533 -1.192857 1.438254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397954 0.000000 3 C 2.469301 1.373943 0.000000 4 C 3.531914 2.832688 2.599492 0.000000 5 C 2.847392 2.437564 2.901913 1.372832 0.000000 6 C 2.564125 2.879660 3.607271 2.461463 1.394873 7 H 1.076862 2.147932 3.403966 4.360350 3.426950 8 H 2.110024 1.071302 2.091600 3.055465 2.447641 9 H 3.092629 2.475735 3.147008 2.094839 1.071698 10 H 3.017640 3.493840 3.973210 2.733881 2.140597 11 H 2.998577 3.488370 4.449795 3.397533 2.143125 12 H 1.077666 2.138045 2.735696 3.922336 3.485595 13 H 3.402506 2.131509 1.076228 3.096869 3.557723 14 H 2.728021 2.117571 1.077373 3.060993 3.517867 15 H 3.888555 3.443816 3.043099 1.077461 2.111552 16 H 4.416500 3.486693 3.084155 1.076283 2.128585 6 7 8 9 10 6 C 0.000000 7 H 2.966227 0.000000 8 H 3.108356 2.449283 0.000000 9 H 2.107338 3.446022 2.015240 0.000000 10 H 1.077483 3.546635 3.955551 3.062648 0.000000 11 H 1.077020 3.016710 3.499245 2.442200 1.819293 12 H 3.034672 1.820136 3.061295 3.958761 3.118643 13 H 4.488674 4.221725 2.450400 3.587388 4.931077 14 H 3.969600 3.752536 3.045536 3.992557 4.062902 15 H 2.711079 4.800576 3.904314 3.044217 2.539582 16 H 3.393973 5.203672 3.488769 2.454533 3.739830 11 12 13 14 15 11 H 0.000000 12 H 3.586101 0.000000 13 H 5.290399 3.743302 0.000000 14 H 4.891284 2.552203 1.799276 0.000000 15 H 3.736720 4.002639 3.653874 3.136872 0.000000 16 H 4.214711 4.880690 3.228720 3.657908 1.799316 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 -1.173355 1.319231 -0.187042 2 6 0 -1.209796 0.066757 0.432842 3 6 0 -1.409137 -1.138773 -0.195393 4 6 0 1.184697 -1.310206 -0.195248 5 6 0 1.222768 -0.089278 0.431293 6 6 0 1.384673 1.143111 -0.201696 7 1 0 -1.316551 2.211755 0.398217 8 1 0 -0.985099 0.039437 1.479958 9 1 0 1.027224 -0.068841 1.484801 10 1 0 1.648460 1.170700 -1.246026 11 1 0 1.692666 2.000863 0.372215 12 1 0 -1.461928 1.396243 -1.222493 13 1 0 -1.787862 -1.983343 0.353729 14 1 0 -1.689356 -1.145772 -1.235662 15 1 0 1.440166 -1.360319 -1.240784 16 1 0 1.433180 -2.205780 0.347512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069383 3.2609551 2.1525685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1252138452 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 -0.001701 0.000297 -0.037155 Ang= -4.26 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=4723973. 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) = -231.543036520 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0024 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 -0.000527815 -0.024765814 0.007959670 2 6 -0.019582276 0.020860263 -0.037467262 3 6 -0.001478051 0.015769125 -0.000275489 4 6 0.007379675 0.009646119 0.006811008 5 6 0.039068029 0.002724774 0.022645613 6 6 -0.015300468 -0.019474451 -0.006818822 7 1 0.007158107 -0.003575953 0.006788983 8 1 -0.008956182 0.002101479 -0.004678221 9 1 0.004744837 -0.001783798 0.008930815 10 1 -0.004651683 0.000625289 -0.002983806 11 1 -0.007482528 0.001328503 -0.008294666 12 1 0.003185304 -0.000814445 0.004679351 13 1 0.009101259 -0.004757827 0.013171862 14 1 0.005069403 -0.000775922 0.004417805 15 1 -0.004334902 0.001324296 -0.005223966 16 1 -0.013392713 0.001568364 -0.009662874 ------------------------------------------------------------------- Cartesian Forces: Max 0.039068029 RMS 0.012256567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027068942 RMS 0.007884514 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.15171 0.00642 0.01821 0.01937 0.02038 Eigenvalues --- 0.03127 0.03367 0.04545 0.05268 0.05660 Eigenvalues --- 0.05718 0.05847 0.06192 0.07180 0.07245 Eigenvalues --- 0.07711 0.07913 0.08031 0.08160 0.08308 Eigenvalues --- 0.08666 0.10174 0.12328 0.15193 0.15941 Eigenvalues --- 0.15999 0.17641 0.25332 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36058 Eigenvalues --- 0.36058 0.36369 0.36688 0.39613 0.41231 Eigenvalues --- 0.41998 0.468481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 R10 1 0.61876 -0.52895 -0.17900 0.16763 0.15711 R5 D36 D20 R13 R1 1 0.14945 -0.14590 0.14295 -0.14159 -0.13924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06145 -0.13924 -0.00528 -0.15171 2 R2 -0.65500 0.61876 -0.00025 0.00642 3 R3 0.00406 0.00136 0.00018 0.01821 4 R4 0.00336 0.00054 -0.00256 0.01937 5 R5 -0.05779 0.14945 -0.00808 0.02038 6 R6 0.00050 -0.02206 -0.02828 0.03127 7 R7 0.50976 -0.52895 0.00406 0.03367 8 R8 -0.00354 0.00335 0.00095 0.04545 9 R9 -0.00297 -0.00008 0.02010 0.05268 10 R10 -0.05673 0.15711 -0.01106 0.05660 11 R11 -0.00298 0.00015 -0.00175 0.05718 12 R12 -0.00354 0.00398 -0.00153 0.05847 13 R13 0.06275 -0.14159 0.00066 0.06192 14 R14 0.00046 -0.01943 0.00021 0.07180 15 R15 0.00338 0.00055 -0.00089 0.07245 16 R16 0.00404 0.00141 0.00178 0.07711 17 A1 0.10096 -0.10519 0.01182 0.07913 18 A2 -0.02550 0.01702 -0.00027 0.08031 19 A3 -0.02438 0.02252 -0.00432 0.08160 20 A4 0.03523 0.01933 -0.00152 0.08308 21 A5 0.01567 -0.01420 -0.00928 0.08666 22 A6 -0.02315 0.00880 -0.00054 0.10174 23 A7 -0.00137 0.05691 -0.00167 0.12328 24 A8 -0.01089 -0.02592 0.03127 0.15193 25 A9 0.01248 -0.02907 0.00216 0.15941 26 A10 -0.10530 0.10757 0.00692 0.15999 27 A11 0.03403 -0.03576 -0.00382 0.17641 28 A12 0.02259 -0.03400 0.01685 0.25332 29 A13 -0.04279 0.04440 -0.00065 0.36029 30 A14 -0.00308 0.00330 -0.00018 0.36030 31 A15 0.02378 -0.01408 0.00020 0.36030 32 A16 -0.13443 0.12207 -0.00402 0.36030 33 A17 0.00539 0.00379 -0.00389 0.36054 34 A18 -0.03432 0.04022 -0.00369 0.36057 35 A19 0.02705 -0.03569 -0.00007 0.36058 36 A20 0.04055 -0.04271 0.00020 0.36058 37 A21 0.02331 -0.01485 0.00003 0.36369 38 A22 -0.00017 0.05141 0.00080 0.36688 39 A23 0.01173 -0.01752 -0.00401 0.39613 40 A24 -0.01125 -0.03108 -0.01454 0.41231 41 A25 0.11013 -0.11627 -0.00757 0.41998 42 A26 0.02212 -0.01780 -0.04591 0.46848 43 A27 0.02029 0.03570 0.000001000.00000 44 A28 -0.02503 0.02648 0.000001000.00000 45 A29 -0.02397 0.01302 0.000001000.00000 46 A30 -0.02291 0.00717 0.000001000.00000 47 D1 -0.06443 0.05536 0.000001000.00000 48 D2 -0.06083 0.07982 0.000001000.00000 49 D3 -0.16153 0.09254 0.000001000.00000 50 D4 -0.15793 0.11700 0.000001000.00000 51 D5 0.00754 -0.01756 0.000001000.00000 52 D6 0.01115 0.00690 0.000001000.00000 53 D7 0.00563 -0.00602 0.000001000.00000 54 D8 0.01025 -0.01040 0.000001000.00000 55 D9 0.00294 0.00565 0.000001000.00000 56 D10 0.00322 -0.00903 0.000001000.00000 57 D11 0.00785 -0.01342 0.000001000.00000 58 D12 0.00054 0.00264 0.000001000.00000 59 D13 -0.00096 0.00361 0.000001000.00000 60 D14 0.00366 -0.00078 0.000001000.00000 61 D15 -0.00365 0.01528 0.000001000.00000 62 D16 -0.04408 0.05603 0.000001000.00000 63 D17 -0.15263 0.16763 0.000001000.00000 64 D18 0.01618 -0.00515 0.000001000.00000 65 D19 -0.04662 0.03135 0.000001000.00000 66 D20 -0.15518 0.14295 0.000001000.00000 67 D21 0.01364 -0.02982 0.000001000.00000 68 D22 0.00091 0.00194 0.000001000.00000 69 D23 0.00799 0.00616 0.000001000.00000 70 D24 -0.00552 0.00288 0.000001000.00000 71 D25 0.00157 0.00226 0.000001000.00000 72 D26 0.00865 0.00647 0.000001000.00000 73 D27 -0.00486 0.00319 0.000001000.00000 74 D28 -0.00301 -0.00537 0.000001000.00000 75 D29 0.00407 -0.00115 0.000001000.00000 76 D30 -0.00944 -0.00444 0.000001000.00000 77 D31 0.04289 -0.06517 0.000001000.00000 78 D32 0.04620 -0.03207 0.000001000.00000 79 D33 -0.02241 0.00283 0.000001000.00000 80 D34 -0.01911 0.03593 0.000001000.00000 81 D35 0.15763 -0.17900 0.000001000.00000 82 D36 0.16094 -0.14590 0.000001000.00000 83 D37 0.07838 -0.05436 0.000001000.00000 84 D38 -0.00737 0.02976 0.000001000.00000 85 D39 0.16295 -0.07869 0.000001000.00000 86 D40 0.07393 -0.08792 0.000001000.00000 87 D41 -0.01181 -0.00379 0.000001000.00000 88 D42 0.15850 -0.11224 0.000001000.00000 RFO step: Lambda0=1.836518996D-04 Lambda=-3.37269049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.07417076 RMS(Int)= 0.00342353 Iteration 2 RMS(Cart)= 0.00401379 RMS(Int)= 0.00148008 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00148003 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64175 -0.02707 0.00000 -0.05174 -0.05163 2.59012 R2 4.84549 0.00121 0.00000 -0.04463 -0.04442 4.80107 R3 2.03497 -0.00353 0.00000 -0.00843 -0.00843 2.02655 R4 2.03649 -0.00243 0.00000 -0.00535 -0.00535 2.03114 R5 2.59638 -0.01444 0.00000 -0.00549 -0.00543 2.59095 R6 2.02447 0.00100 0.00000 0.01030 0.01030 2.03477 R7 4.91233 0.00747 0.00000 -0.15236 -0.15257 4.75976 R8 2.03378 -0.00220 0.00000 -0.00503 -0.00503 2.02874 R9 2.03594 -0.00118 0.00000 -0.00234 -0.00234 2.03360 R10 2.59428 -0.01144 0.00000 -0.00224 -0.00231 2.59197 R11 2.03611 -0.00114 0.00000 -0.00230 -0.00230 2.03381 R12 2.03388 -0.00214 0.00000 -0.00488 -0.00488 2.02900 R13 2.63593 -0.02495 0.00000 -0.04414 -0.04425 2.59168 R14 2.02522 0.00095 0.00000 0.00968 0.00968 2.03490 R15 2.03615 -0.00257 0.00000 -0.00561 -0.00561 2.03054 R16 2.03527 -0.00341 0.00000 -0.00822 -0.00822 2.02706 A1 1.53779 0.00767 0.00000 0.04013 0.04263 1.58042 A2 2.09221 -0.00069 0.00000 0.00802 0.00780 2.10001 A3 2.07498 0.00031 0.00000 0.01421 0.01424 2.08923 A4 1.76470 -0.00019 0.00000 -0.04399 -0.04549 1.71921 A5 1.84061 -0.01312 0.00000 -0.07849 -0.07960 1.76102 A6 2.01237 0.00294 0.00000 0.01718 0.01354 2.02591 A7 2.19832 0.00070 0.00000 -0.02522 -0.02597 2.17235 A8 2.03845 -0.00099 0.00000 0.00616 0.00538 2.04383 A9 2.04315 -0.00038 0.00000 0.01353 0.01268 2.05583 A10 1.48376 0.01022 0.00000 0.07955 0.08132 1.56507 A11 2.10170 -0.00071 0.00000 0.00416 0.00542 2.10712 A12 2.07709 -0.00084 0.00000 0.00830 0.00994 2.08703 A13 1.87481 -0.00491 0.00000 -0.06851 -0.07052 1.80429 A14 1.83294 -0.01388 0.00000 -0.08236 -0.08387 1.74908 A15 1.97799 0.00570 0.00000 0.02486 0.01958 1.99757 A16 1.53984 0.00576 0.00000 0.06020 0.06161 1.60145 A17 1.81275 -0.01336 0.00000 -0.08176 -0.08288 1.72987 A18 1.86009 -0.00279 0.00000 -0.06157 -0.06305 1.79704 A19 2.06878 0.00086 0.00000 0.01393 0.01492 2.08370 A20 2.09841 -0.00011 0.00000 0.00753 0.00804 2.10645 A21 1.97785 0.00467 0.00000 0.02352 0.01864 1.99650 A22 2.19182 0.00063 0.00000 -0.02453 -0.02526 2.16656 A23 2.04940 -0.00021 0.00000 0.01138 0.01061 2.06001 A24 2.03804 -0.00117 0.00000 0.00729 0.00656 2.04459 A25 1.51306 0.01015 0.00000 0.05493 0.05709 1.57015 A26 1.82143 -0.01293 0.00000 -0.07648 -0.07769 1.74374 A27 1.80035 -0.00230 0.00000 -0.05440 -0.05606 1.74429 A28 2.08389 -0.00111 0.00000 0.00612 0.00672 2.09060 A29 2.08865 -0.00015 0.00000 0.01221 0.01252 2.10117 A30 2.01094 0.00351 0.00000 0.01759 0.01348 2.02442 D1 -1.69626 0.01692 0.00000 0.12937 0.12888 -1.56738 D2 1.35557 0.00772 0.00000 0.05452 0.05458 1.41015 D3 2.81133 0.01276 0.00000 0.15628 0.15581 2.96714 D4 -0.42003 0.00355 0.00000 0.08143 0.08151 -0.33852 D5 0.16499 0.00622 0.00000 0.06371 0.06350 0.22850 D6 -3.06636 -0.00298 0.00000 -0.01114 -0.01079 -3.07716 D7 -0.01161 0.00072 0.00000 0.00426 0.00427 -0.00734 D8 2.07444 0.00121 0.00000 0.01895 0.01739 2.09183 D9 -2.10104 -0.00137 0.00000 -0.01764 -0.01629 -2.11734 D10 2.08442 0.00160 0.00000 0.01747 0.01647 2.10089 D11 -2.11272 0.00209 0.00000 0.03217 0.02958 -2.08314 D12 -0.00501 -0.00049 0.00000 -0.00442 -0.00410 -0.00911 D13 -2.09722 -0.00035 0.00000 -0.01328 -0.01203 -2.10925 D14 -0.01117 0.00014 0.00000 0.00142 0.00109 -0.01009 D15 2.09653 -0.00243 0.00000 -0.03517 -0.03259 2.06394 D16 1.67533 -0.01620 0.00000 -0.11147 -0.11089 1.56444 D17 -2.73528 -0.01597 0.00000 -0.14403 -0.14366 -2.87895 D18 -0.14719 -0.00589 0.00000 -0.06139 -0.06120 -0.20839 D19 -1.37629 -0.00695 0.00000 -0.03610 -0.03577 -1.41206 D20 0.49629 -0.00672 0.00000 -0.06866 -0.06855 0.42774 D21 3.08438 0.00336 0.00000 0.01398 0.01391 3.09830 D22 -0.00267 0.00036 0.00000 0.00073 0.00080 -0.00187 D23 -2.07935 -0.00070 0.00000 -0.02136 -0.01939 -2.09874 D24 2.11069 0.00174 0.00000 0.01963 0.01808 2.12877 D25 -2.10318 -0.00168 0.00000 -0.02285 -0.02089 -2.12407 D26 2.10333 -0.00274 0.00000 -0.04494 -0.04108 2.06225 D27 0.01018 -0.00030 0.00000 -0.00395 -0.00361 0.00657 D28 2.06945 0.00147 0.00000 0.02595 0.02370 2.09314 D29 -0.00723 0.00041 0.00000 0.00386 0.00351 -0.00372 D30 -2.10038 0.00285 0.00000 0.04485 0.04098 -2.05940 D31 -1.66386 0.01737 0.00000 0.11493 0.11449 -1.54937 D32 1.37913 0.00796 0.00000 0.04223 0.04204 1.42117 D33 0.16584 0.00539 0.00000 0.05634 0.05608 0.22192 D34 -3.07436 -0.00403 0.00000 -0.01635 -0.01637 -3.09073 D35 2.73094 0.01717 0.00000 0.14935 0.14915 2.88008 D36 -0.50927 0.00776 0.00000 0.07665 0.07670 -0.43257 D37 1.65663 -0.01569 0.00000 -0.11906 -0.11870 1.53793 D38 -0.16952 -0.00647 0.00000 -0.06272 -0.06256 -0.23208 D39 -2.82432 -0.01256 0.00000 -0.14949 -0.14905 -2.97337 D40 -1.38693 -0.00638 0.00000 -0.04701 -0.04706 -1.43399 D41 3.07011 0.00284 0.00000 0.00934 0.00908 3.07919 D42 0.41531 -0.00325 0.00000 -0.07744 -0.07741 0.33790 Item Value Threshold Converged? Maximum Force 0.027069 0.000450 NO RMS Force 0.007885 0.000300 NO Maximum Displacement 0.215305 0.001800 NO RMS Displacement 0.074940 0.001200 NO Predicted change in Energy=-2.136364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704568 2.621672 -0.330915 2 6 0 -1.269519 1.389953 -0.125177 3 6 0 -0.906323 0.248511 -0.792285 4 6 0 0.818295 -0.222382 0.981999 5 6 0 0.480269 0.913931 1.671813 6 6 0 1.043155 2.144779 1.450313 7 1 0 -1.141826 3.497757 0.106497 8 1 0 -1.936352 1.290149 0.714330 9 1 0 -0.379757 0.876200 2.318710 10 1 0 1.936607 2.224425 0.858721 11 1 0 0.849948 2.958592 2.121883 12 1 0 -0.079800 2.784231 -1.190277 13 1 0 -1.531978 -0.623566 -0.768213 14 1 0 -0.273383 0.318841 -1.659753 15 1 0 1.700788 -0.223367 0.365959 16 1 0 0.530830 -1.190593 1.346368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370631 0.000000 3 C 2.425997 1.371071 0.000000 4 C 3.483030 2.860845 2.518756 0.000000 5 C 2.886370 2.552945 2.904685 1.371610 0.000000 6 C 2.540617 2.898343 3.524988 2.423496 1.371456 7 H 1.072403 2.124339 3.379478 4.295115 3.428930 8 H 2.093509 1.076753 2.101395 3.153963 2.626475 9 H 3.189464 2.651075 3.217072 2.104521 1.076822 10 H 2.923841 3.455958 3.835663 2.693081 2.121187 11 H 2.923397 3.464397 4.349874 3.379192 2.125997 12 H 1.074832 2.119878 2.696556 3.816422 3.464571 13 H 3.377485 2.129939 1.073566 2.957698 3.516641 14 H 2.693467 2.120022 1.076132 2.909216 3.467197 15 H 3.790200 3.415662 2.891578 1.076243 2.118577 16 H 4.344289 3.473603 2.951316 1.073701 2.130139 6 7 8 9 10 6 C 0.000000 7 H 2.900091 0.000000 8 H 3.185832 2.423688 0.000000 9 H 2.094776 3.513857 2.273406 0.000000 10 H 1.074515 3.415255 3.986670 3.052020 0.000000 11 H 1.072672 2.884379 3.539544 2.426370 1.820826 12 H 2.939837 1.821714 3.050671 4.005439 2.928766 13 H 4.383709 4.231151 2.454335 3.620222 4.773789 14 H 3.839249 3.738896 3.056989 4.018723 3.854610 15 H 2.686340 4.689833 3.954856 3.057933 2.508010 16 H 3.376091 5.129881 3.555354 2.458913 3.725099 11 12 13 14 15 11 H 0.000000 12 H 3.444595 0.000000 13 H 5.182479 3.728276 0.000000 14 H 4.746676 2.517147 1.807495 0.000000 15 H 3.732568 3.825965 3.449244 2.880078 0.000000 16 H 4.233084 4.754646 3.008014 3.458600 1.807078 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 -1.211447 1.259248 -0.193278 2 6 0 -1.268780 0.048021 0.445683 3 6 0 -1.322700 -1.164196 -0.192640 4 6 0 1.194251 -1.259504 -0.193290 5 6 0 1.282377 -0.047461 0.442713 6 6 0 1.327213 1.160312 -0.205487 7 1 0 -1.331997 2.169707 0.360420 8 1 0 -1.114959 0.047817 1.511393 9 1 0 1.157222 -0.026825 1.512038 10 1 0 1.508380 1.191464 -1.264161 11 1 0 1.550151 2.058914 0.336212 12 1 0 -1.417683 1.316034 -1.246610 13 1 0 -1.604778 -2.052593 0.340019 14 1 0 -1.515274 -1.199217 -1.250822 15 1 0 1.362581 -1.312287 -1.254977 16 1 0 1.400878 -2.171536 0.334286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4757377 3.2858539 2.1904573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3619311841 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.003028 -0.000010 -0.016221 Ang= 1.89 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=4724030. 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) = -231.568554740 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 0.002705153 -0.006892582 0.006609573 2 6 -0.014980385 0.012023285 -0.018642354 3 6 0.008080250 -0.002565903 0.005646622 4 6 -0.004043044 -0.000705399 -0.007556309 5 6 0.020271738 0.002221914 0.015702967 6 6 -0.008959429 -0.005067019 -0.004785419 7 1 0.004314294 -0.000415551 0.004597502 8 1 -0.004694991 0.000441416 -0.005620753 9 1 0.005308759 -0.002455038 0.004383140 10 1 -0.002396981 0.001248218 -0.002592027 11 1 -0.004752128 0.002098509 -0.004458847 12 1 0.002866096 0.000009869 0.002812563 13 1 0.005010160 -0.002643548 0.008257386 14 1 0.002399990 0.000084654 0.002997852 15 1 -0.002817658 0.001399278 -0.002145298 16 1 -0.008311825 0.001217897 -0.005206599 ------------------------------------------------------------------- Cartesian Forces: Max 0.020271738 RMS 0.006824325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011767213 RMS 0.004388671 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15220 0.00616 0.01449 0.01796 0.01972 Eigenvalues --- 0.02208 0.03503 0.04742 0.05255 0.05694 Eigenvalues --- 0.05801 0.06101 0.06503 0.07119 0.07377 Eigenvalues --- 0.07716 0.07747 0.07886 0.07972 0.08379 Eigenvalues --- 0.08746 0.09766 0.12837 0.14449 0.15791 Eigenvalues --- 0.15817 0.17770 0.25146 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36664 0.39657 0.41230 Eigenvalues --- 0.41950 0.468311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 R10 1 0.61366 -0.53844 -0.17196 0.16118 0.15772 R5 D36 R13 D20 R1 1 0.15087 -0.14423 -0.14190 0.14108 -0.13914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06172 -0.13914 0.00303 -0.15220 2 R2 -0.65029 0.61366 0.00019 0.00616 3 R3 0.00420 0.00142 -0.03164 0.01449 4 R4 0.00344 0.00045 -0.00098 0.01796 5 R5 -0.05871 0.15087 0.00219 0.01972 6 R6 0.00001 -0.02231 -0.00874 0.02208 7 R7 0.51736 -0.53844 0.00041 0.03503 8 R8 -0.00347 0.00322 0.00073 0.04742 9 R9 -0.00296 -0.00040 0.01239 0.05255 10 R10 -0.05703 0.15772 0.00217 0.05694 11 R11 -0.00297 -0.00020 -0.00302 0.05801 12 R12 -0.00348 0.00382 0.00158 0.06101 13 R13 0.06337 -0.14190 0.00009 0.06503 14 R14 0.00001 -0.01971 0.00195 0.07119 15 R15 0.00346 0.00051 0.00020 0.07377 16 R16 0.00419 0.00143 0.00066 0.07716 17 A1 0.09970 -0.10321 0.00414 0.07747 18 A2 -0.02217 0.01480 0.00169 0.07886 19 A3 -0.01925 0.01837 0.00020 0.07972 20 A4 0.03417 0.02042 0.00130 0.08379 21 A5 0.01685 -0.01869 -0.00215 0.08746 22 A6 -0.01797 0.00718 0.00027 0.09766 23 A7 -0.00094 0.05799 -0.00133 0.12837 24 A8 -0.01066 -0.02516 0.01392 0.14449 25 A9 0.01212 -0.02969 0.00092 0.15791 26 A10 -0.10658 0.10677 0.00177 0.15817 27 A11 0.03125 -0.03216 -0.00129 0.17770 28 A12 0.01767 -0.02951 0.00936 0.25146 29 A13 -0.03765 0.04400 -0.00142 0.36024 30 A14 -0.00226 -0.00021 -0.00001 0.36030 31 A15 0.01815 -0.00789 -0.00001 0.36030 32 A16 -0.13419 0.11872 -0.00021 0.36031 33 A17 0.00675 0.00032 -0.00044 0.36055 34 A18 -0.02924 0.04009 -0.00008 0.36058 35 A19 0.02008 -0.02953 0.00001 0.36058 36 A20 0.03559 -0.03752 -0.00040 0.36061 37 A21 0.01838 -0.00837 -0.00006 0.36369 38 A22 0.00174 0.05211 -0.00340 0.36664 39 A23 0.01079 -0.01805 -0.00051 0.39657 40 A24 -0.01183 -0.02966 -0.00408 0.41230 41 A25 0.10947 -0.11399 -0.00331 0.41950 42 A26 0.02344 -0.02252 -0.00839 0.46831 43 A27 0.01843 0.03705 0.000001000.00000 44 A28 -0.02020 0.02267 0.000001000.00000 45 A29 -0.02079 0.01031 0.000001000.00000 46 A30 -0.01823 0.00637 0.000001000.00000 47 D1 -0.06750 0.06378 0.000001000.00000 48 D2 -0.06265 0.08330 0.000001000.00000 49 D3 -0.16415 0.09982 0.000001000.00000 50 D4 -0.15930 0.11934 0.000001000.00000 51 D5 0.00791 -0.01594 0.000001000.00000 52 D6 0.01275 0.00357 0.000001000.00000 53 D7 0.00503 -0.00559 0.000001000.00000 54 D8 0.00889 -0.00775 0.000001000.00000 55 D9 0.00202 0.00327 0.000001000.00000 56 D10 0.00386 -0.00706 0.000001000.00000 57 D11 0.00772 -0.00922 0.000001000.00000 58 D12 0.00084 0.00180 0.000001000.00000 59 D13 -0.00014 0.00152 0.000001000.00000 60 D14 0.00372 -0.00065 0.000001000.00000 61 D15 -0.00316 0.01038 0.000001000.00000 62 D16 -0.04529 0.04894 0.000001000.00000 63 D17 -0.15011 0.16118 0.000001000.00000 64 D18 0.01699 -0.00930 0.000001000.00000 65 D19 -0.04820 0.02884 0.000001000.00000 66 D20 -0.15302 0.14108 0.000001000.00000 67 D21 0.01408 -0.02940 0.000001000.00000 68 D22 0.00117 0.00191 0.000001000.00000 69 D23 0.00708 0.00787 0.000001000.00000 70 D24 -0.00606 0.00458 0.000001000.00000 71 D25 0.00338 -0.00031 0.000001000.00000 72 D26 0.00929 0.00566 0.000001000.00000 73 D27 -0.00384 0.00237 0.000001000.00000 74 D28 -0.00285 -0.00637 0.000001000.00000 75 D29 0.00306 -0.00040 0.000001000.00000 76 D30 -0.01007 -0.00369 0.000001000.00000 77 D31 0.04375 -0.05785 0.000001000.00000 78 D32 0.04756 -0.03012 0.000001000.00000 79 D33 -0.02347 0.00718 0.000001000.00000 80 D34 -0.01966 0.03491 0.000001000.00000 81 D35 0.15514 -0.17196 0.000001000.00000 82 D36 0.15895 -0.14423 0.000001000.00000 83 D37 0.08123 -0.06284 0.000001000.00000 84 D38 -0.00749 0.02718 0.000001000.00000 85 D39 0.16574 -0.08664 0.000001000.00000 86 D40 0.07543 -0.09130 0.000001000.00000 87 D41 -0.01329 -0.00128 0.000001000.00000 88 D42 0.15994 -0.11510 0.000001000.00000 RFO step: Lambda0=6.021527270D-05 Lambda=-2.88191625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.06885850 RMS(Int)= 0.00243509 Iteration 2 RMS(Cart)= 0.00316755 RMS(Int)= 0.00087044 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00087041 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59012 -0.00521 0.00000 -0.00052 -0.00049 2.58963 R2 4.80107 -0.00202 0.00000 -0.13325 -0.13304 4.66803 R3 2.02655 -0.00022 0.00000 0.00006 0.00006 2.02660 R4 2.03114 -0.00058 0.00000 -0.00130 -0.00130 2.02984 R5 2.59095 0.00091 0.00000 0.01088 0.01096 2.60191 R6 2.03477 -0.00152 0.00000 -0.00022 -0.00022 2.03455 R7 4.75976 -0.00657 0.00000 -0.17152 -0.17173 4.58803 R8 2.02874 -0.00059 0.00000 -0.00165 -0.00165 2.02709 R9 2.03360 -0.00100 0.00000 -0.00314 -0.00314 2.03046 R10 2.59197 0.00125 0.00000 0.00794 0.00782 2.59979 R11 2.03381 -0.00108 0.00000 -0.00351 -0.00351 2.03029 R12 2.02900 -0.00064 0.00000 -0.00190 -0.00190 2.02710 R13 2.59168 -0.00565 0.00000 -0.00117 -0.00118 2.59050 R14 2.03490 -0.00152 0.00000 -0.00067 -0.00067 2.03423 R15 2.03054 -0.00047 0.00000 -0.00082 -0.00082 2.02972 R16 2.02706 -0.00034 0.00000 -0.00046 -0.00046 2.02659 A1 1.58042 0.00429 0.00000 0.04665 0.04733 1.62775 A2 2.10001 0.00009 0.00000 0.00880 0.00876 2.10877 A3 2.08923 0.00066 0.00000 0.00712 0.00773 2.09695 A4 1.71921 0.00049 0.00000 -0.01907 -0.01998 1.69923 A5 1.76102 -0.00921 0.00000 -0.07616 -0.07642 1.68460 A6 2.02591 0.00092 0.00000 0.00272 0.00080 2.02671 A7 2.17235 0.00139 0.00000 -0.01241 -0.01306 2.15929 A8 2.04383 -0.00009 0.00000 0.00917 0.00851 2.05234 A9 2.05583 -0.00209 0.00000 -0.00562 -0.00611 2.04973 A10 1.56507 0.00740 0.00000 0.06878 0.06949 1.63457 A11 2.10712 -0.00038 0.00000 0.00337 0.00416 2.11128 A12 2.08703 -0.00060 0.00000 0.00043 0.00165 2.08869 A13 1.80429 -0.00326 0.00000 -0.05164 -0.05235 1.75194 A14 1.74908 -0.00916 0.00000 -0.07033 -0.07108 1.67800 A15 1.99757 0.00300 0.00000 0.01864 0.01546 2.01303 A16 1.60145 0.00499 0.00000 0.05246 0.05276 1.65421 A17 1.72987 -0.00866 0.00000 -0.06673 -0.06716 1.66271 A18 1.79704 -0.00202 0.00000 -0.04442 -0.04483 1.75221 A19 2.08370 0.00009 0.00000 0.00272 0.00351 2.08721 A20 2.10645 -0.00024 0.00000 0.00463 0.00504 2.11149 A21 1.99650 0.00259 0.00000 0.01824 0.01555 2.01205 A22 2.16656 0.00136 0.00000 -0.01141 -0.01180 2.15476 A23 2.06001 -0.00201 0.00000 -0.00767 -0.00823 2.05178 A24 2.04459 -0.00015 0.00000 0.01026 0.00955 2.05414 A25 1.57015 0.00638 0.00000 0.05990 0.06051 1.63066 A26 1.74374 -0.00907 0.00000 -0.07278 -0.07323 1.67051 A27 1.74429 -0.00128 0.00000 -0.03110 -0.03203 1.71226 A28 2.09060 -0.00015 0.00000 0.00287 0.00402 2.09462 A29 2.10117 0.00028 0.00000 0.00962 0.00976 2.11093 A30 2.02442 0.00131 0.00000 0.00409 0.00174 2.02616 D1 -1.56738 0.01177 0.00000 0.11523 0.11500 -1.45238 D2 1.41015 0.00578 0.00000 0.05029 0.04997 1.46013 D3 2.96714 0.00863 0.00000 0.10861 0.10842 3.07556 D4 -0.33852 0.00264 0.00000 0.04367 0.04340 -0.29512 D5 0.22850 0.00370 0.00000 0.05530 0.05532 0.28382 D6 -3.07716 -0.00229 0.00000 -0.00964 -0.00970 -3.08686 D7 -0.00734 0.00042 0.00000 0.00363 0.00350 -0.00384 D8 2.09183 0.00064 0.00000 0.01128 0.00985 2.10167 D9 -2.11734 -0.00104 0.00000 -0.01516 -0.01461 -2.13195 D10 2.10089 0.00133 0.00000 0.01905 0.01862 2.11950 D11 -2.08314 0.00154 0.00000 0.02670 0.02496 -2.05817 D12 -0.00911 -0.00013 0.00000 0.00026 0.00051 -0.00861 D13 -2.10925 -0.00010 0.00000 -0.00489 -0.00386 -2.11310 D14 -0.01009 0.00012 0.00000 0.00276 0.00249 -0.00760 D15 2.06394 -0.00155 0.00000 -0.02368 -0.02197 2.04197 D16 1.56444 -0.01050 0.00000 -0.10492 -0.10491 1.45952 D17 -2.87895 -0.00982 0.00000 -0.12271 -0.12243 -3.00137 D18 -0.20839 -0.00413 0.00000 -0.06350 -0.06335 -0.27174 D19 -1.41206 -0.00464 0.00000 -0.04084 -0.04124 -1.45330 D20 0.42774 -0.00397 0.00000 -0.05863 -0.05875 0.36899 D21 3.09830 0.00172 0.00000 0.00058 0.00033 3.09862 D22 -0.00187 0.00020 0.00000 0.00017 0.00024 -0.00164 D23 -2.09874 0.00020 0.00000 -0.00469 -0.00342 -2.10215 D24 2.12877 0.00104 0.00000 0.01224 0.01140 2.14017 D25 -2.12407 -0.00100 0.00000 -0.01508 -0.01390 -2.13797 D26 2.06225 -0.00099 0.00000 -0.01995 -0.01756 2.04470 D27 0.00657 -0.00016 0.00000 -0.00302 -0.00274 0.00384 D28 2.09314 0.00021 0.00000 0.00784 0.00632 2.09946 D29 -0.00372 0.00022 0.00000 0.00298 0.00266 -0.00106 D30 -2.05940 0.00105 0.00000 0.01991 0.01748 -2.04192 D31 -1.54937 0.01094 0.00000 0.10638 0.10630 -1.44306 D32 1.42117 0.00524 0.00000 0.04511 0.04542 1.46659 D33 0.22192 0.00384 0.00000 0.06006 0.05981 0.28173 D34 -3.09073 -0.00187 0.00000 -0.00122 -0.00107 -3.09180 D35 2.88008 0.01025 0.00000 0.12499 0.12479 3.00488 D36 -0.43257 0.00454 0.00000 0.06371 0.06391 -0.36866 D37 1.53793 -0.01056 0.00000 -0.10385 -0.10388 1.43405 D38 -0.23208 -0.00377 0.00000 -0.05488 -0.05502 -0.28710 D39 -2.97337 -0.00819 0.00000 -0.10311 -0.10297 -3.07634 D40 -1.43399 -0.00473 0.00000 -0.04149 -0.04132 -1.47531 D41 3.07919 0.00206 0.00000 0.00749 0.00753 3.08672 D42 0.33790 -0.00236 0.00000 -0.04074 -0.04042 0.29749 Item Value Threshold Converged? Maximum Force 0.011767 0.000450 NO RMS Force 0.004389 0.000300 NO Maximum Displacement 0.168395 0.001800 NO RMS Displacement 0.069103 0.001200 NO Predicted change in Energy=-1.543361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686546 2.619177 -0.306068 2 6 0 -1.301962 1.405321 -0.145628 3 6 0 -0.874264 0.245478 -0.751942 4 6 0 0.789548 -0.216807 0.954697 5 6 0 0.502882 0.903086 1.700583 6 6 0 1.011527 2.145728 1.424351 7 1 0 -1.094066 3.505135 0.140159 8 1 0 -2.024137 1.313356 0.647562 9 1 0 -0.314222 0.840825 2.398613 10 1 0 1.859310 2.246508 0.772618 11 1 0 0.808999 2.979910 2.067174 12 1 0 0.003157 2.771552 -1.115314 13 1 0 -1.458872 -0.652418 -0.700138 14 1 0 -0.184272 0.298155 -1.573905 15 1 0 1.626893 -0.205862 0.281619 16 1 0 0.472411 -1.190013 1.275591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370374 0.000000 3 C 2.422497 1.376873 0.000000 4 C 3.436741 2.866432 2.427879 0.000000 5 C 2.895920 2.630247 2.888574 1.375748 0.000000 6 C 2.470214 2.892278 3.450132 2.418971 1.370833 7 H 1.072433 2.129345 3.386668 4.250214 3.428676 8 H 2.098507 1.076636 2.102660 3.217539 2.768213 9 H 3.258291 2.787015 3.254855 2.102805 1.076467 10 H 2.789951 3.397707 3.714948 2.691740 2.122687 11 H 2.828261 3.439765 4.272928 3.384817 2.131032 12 H 1.074145 2.123726 2.698696 3.719361 3.416162 13 H 3.384540 2.136912 1.072691 2.825532 3.468650 14 H 2.691994 2.124858 1.074471 2.758140 3.400057 15 H 3.698408 3.369962 2.743673 1.074384 2.122881 16 H 4.284245 3.450221 2.825785 1.072697 2.136026 6 7 8 9 10 6 C 0.000000 7 H 2.816142 0.000000 8 H 3.242145 2.434417 0.000000 9 H 2.099897 3.578731 2.492645 0.000000 10 H 1.074081 3.272091 3.995945 3.056803 0.000000 11 H 1.072427 2.758787 3.580414 2.438680 1.821238 12 H 2.803277 1.821608 3.056794 4.021955 2.699122 13 H 4.294874 4.257279 2.449507 3.625225 4.645764 14 H 3.719274 3.748394 3.057883 4.011518 3.671305 15 H 2.685979 4.603816 3.971393 3.056983 2.511815 16 H 3.382298 5.078136 3.590826 2.450362 3.739806 11 12 13 14 15 11 H 0.000000 12 H 3.289533 0.000000 13 H 5.098536 3.746128 0.000000 14 H 4.629887 2.522524 1.814294 0.000000 15 H 3.742499 3.667824 3.268824 2.641461 0.000000 16 H 4.257717 4.650873 2.814670 3.281083 1.813660 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 -1.214768 1.228182 -0.193011 2 6 0 -1.309450 0.021545 0.449631 3 6 0 -1.239161 -1.194192 -0.192880 4 6 0 1.188474 -1.228567 -0.193816 5 6 0 1.320505 -0.017396 0.445179 6 6 0 1.255128 1.189472 -0.201641 7 1 0 -1.335843 2.148139 0.344698 8 1 0 -1.228872 0.020708 1.523247 9 1 0 1.263548 -0.012612 1.520128 10 1 0 1.359008 1.232861 -1.269806 11 1 0 1.422588 2.107862 0.326201 12 1 0 -1.339622 1.283188 -1.258456 13 1 0 -1.445163 -2.107712 0.330295 14 1 0 -1.355190 -1.239287 -1.260116 15 1 0 1.285988 -1.277883 -1.262628 16 1 0 1.369194 -2.149521 0.325669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4671976 3.3734556 2.2302547 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 224.2617979851 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000248 0.000341 -0.013386 Ang= -1.53 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=4724143. 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) = -231.583750002 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0021 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 0.003130720 -0.006381205 0.008831978 2 6 -0.007187519 0.007572758 -0.015123690 3 6 0.010721854 -0.002662668 0.011868070 4 6 -0.010206683 0.001532689 -0.011330439 5 6 0.015389181 0.002186679 0.008288292 6 6 -0.009710760 -0.003194008 -0.004743569 7 1 0.001800392 -0.000696071 0.002243996 8 1 -0.003562636 0.001120211 -0.004433795 9 1 0.004288059 -0.001037631 0.003672383 10 1 -0.001375797 0.000607703 -0.001277063 11 1 -0.002597967 0.000499598 -0.001982860 12 1 0.001435806 -0.000278684 0.001537399 13 1 0.002097525 -0.000766873 0.004379305 14 1 0.000736192 0.000098495 0.000815874 15 1 -0.000636381 0.000408169 -0.000634935 16 1 -0.004321987 0.000990838 -0.002110946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015389181 RMS 0.005676133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010055557 RMS 0.003165636 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.15154 0.00606 0.01281 0.01728 0.01997 Eigenvalues --- 0.02240 0.03644 0.04922 0.05435 0.05743 Eigenvalues --- 0.05892 0.06199 0.06626 0.06995 0.07408 Eigenvalues --- 0.07782 0.07836 0.07862 0.07899 0.08611 Eigenvalues --- 0.09058 0.09348 0.13480 0.14374 0.15606 Eigenvalues --- 0.15639 0.18088 0.25247 0.36026 0.36030 Eigenvalues --- 0.36030 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36667 0.39627 0.41236 Eigenvalues --- 0.41938 0.468741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 R10 R5 1 0.60275 -0.55819 -0.15872 0.15798 0.15205 D17 R13 D36 R1 D20 1 0.14867 -0.14111 -0.13832 -0.13806 0.13532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06108 -0.13806 0.00593 -0.15154 2 R2 -0.64737 0.60275 0.00023 0.00606 3 R3 0.00417 0.00149 -0.02426 0.01281 4 R4 0.00345 0.00039 -0.00056 0.01728 5 R5 -0.05925 0.15205 -0.00125 0.01997 6 R6 0.00001 -0.02215 0.00549 0.02240 7 R7 0.52318 -0.55819 -0.00016 0.03644 8 R8 -0.00345 0.00313 0.00024 0.04922 9 R9 -0.00289 -0.00063 -0.00516 0.05435 10 R10 -0.05702 0.15798 0.00213 0.05743 11 R11 -0.00289 -0.00048 -0.00708 0.05892 12 R12 -0.00345 0.00371 0.00071 0.06199 13 R13 0.06337 -0.14111 -0.00020 0.06626 14 R14 0.00002 -0.01961 -0.00106 0.06995 15 R15 0.00345 0.00049 0.00008 0.07408 16 R16 0.00417 0.00145 0.00030 0.07782 17 A1 0.09701 -0.09902 0.00100 0.07836 18 A2 -0.02180 0.01508 -0.00009 0.07862 19 A3 -0.01517 0.01540 0.00020 0.07899 20 A4 0.03443 0.01829 0.00069 0.08611 21 A5 0.01827 -0.02397 -0.00147 0.09058 22 A6 -0.01435 0.00577 0.00013 0.09348 23 A7 -0.00129 0.05712 -0.00124 0.13480 24 A8 -0.01013 -0.02399 0.00744 0.14374 25 A9 0.01239 -0.02980 0.00114 0.15606 26 A10 -0.10754 0.10751 0.00006 0.15639 27 A11 0.02968 -0.02910 -0.00020 0.18088 28 A12 0.01409 -0.02578 0.00372 0.25247 29 A13 -0.03594 0.04152 -0.00024 0.36026 30 A14 -0.00066 -0.00479 -0.00002 0.36030 31 A15 0.01445 -0.00368 -0.00001 0.36030 32 A16 -0.13386 0.11718 -0.00023 0.36031 33 A17 0.00837 -0.00400 -0.00022 0.36055 34 A18 -0.02797 0.03814 -0.00004 0.36058 35 A19 0.01514 -0.02485 -0.00001 0.36058 36 A20 0.03281 -0.03361 -0.00044 0.36061 37 A21 0.01539 -0.00395 0.00006 0.36369 38 A22 0.00286 0.05082 -0.00143 0.36667 39 A23 0.01041 -0.01824 -0.00107 0.39627 40 A24 -0.01201 -0.02773 -0.00300 0.41236 41 A25 0.10747 -0.10946 -0.00267 0.41938 42 A26 0.02460 -0.02778 -0.00688 0.46874 43 A27 0.01842 0.03479 0.000001000.00000 44 A28 -0.01660 0.02024 0.000001000.00000 45 A29 -0.02033 0.01008 0.000001000.00000 46 A30 -0.01510 0.00554 0.000001000.00000 47 D1 -0.06987 0.07362 0.000001000.00000 48 D2 -0.06332 0.08631 0.000001000.00000 49 D3 -0.16660 0.11070 0.000001000.00000 50 D4 -0.16006 0.12339 0.000001000.00000 51 D5 0.00714 -0.01121 0.000001000.00000 52 D6 0.01369 0.00148 0.000001000.00000 53 D7 0.00436 -0.00500 0.000001000.00000 54 D8 0.00702 -0.00469 0.000001000.00000 55 D9 0.00016 0.00160 0.000001000.00000 56 D10 0.00532 -0.00546 0.000001000.00000 57 D11 0.00798 -0.00514 0.000001000.00000 58 D12 0.00113 0.00114 0.000001000.00000 59 D13 0.00108 -0.00086 0.000001000.00000 60 D14 0.00374 -0.00054 0.000001000.00000 61 D15 -0.00311 0.00574 0.000001000.00000 62 D16 -0.04310 0.03743 0.000001000.00000 63 D17 -0.14761 0.14867 0.000001000.00000 64 D18 0.01864 -0.01613 0.000001000.00000 65 D19 -0.04691 0.02407 0.000001000.00000 66 D20 -0.15142 0.13532 0.000001000.00000 67 D21 0.01483 -0.02948 0.000001000.00000 68 D22 0.00131 0.00199 0.000001000.00000 69 D23 0.00552 0.00958 0.000001000.00000 70 D24 -0.00703 0.00718 0.000001000.00000 71 D25 0.00519 -0.00354 0.000001000.00000 72 D26 0.00940 0.00404 0.000001000.00000 73 D27 -0.00315 0.00164 0.000001000.00000 74 D28 -0.00192 -0.00740 0.000001000.00000 75 D29 0.00230 0.00019 0.000001000.00000 76 D30 -0.01026 -0.00221 0.000001000.00000 77 D31 0.04106 -0.04606 0.000001000.00000 78 D32 0.04593 -0.02566 0.000001000.00000 79 D33 -0.02525 0.01385 0.000001000.00000 80 D34 -0.02039 0.03425 0.000001000.00000 81 D35 0.15253 -0.15872 0.000001000.00000 82 D36 0.15740 -0.13832 0.000001000.00000 83 D37 0.08330 -0.07241 0.000001000.00000 84 D38 -0.00665 0.02189 0.000001000.00000 85 D39 0.16840 -0.09782 0.000001000.00000 86 D40 0.07565 -0.09403 0.000001000.00000 87 D41 -0.01430 0.00027 0.000001000.00000 88 D42 0.16075 -0.11944 0.000001000.00000 RFO step: Lambda0=2.319949615D-04 Lambda=-2.02275012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.06079329 RMS(Int)= 0.00176103 Iteration 2 RMS(Cart)= 0.00257476 RMS(Int)= 0.00039061 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00039059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58963 -0.00549 0.00000 -0.00247 -0.00244 2.58719 R2 4.66803 -0.00372 0.00000 -0.18285 -0.18281 4.48522 R3 2.02660 -0.00033 0.00000 -0.00077 -0.00077 2.02584 R4 2.02984 -0.00028 0.00000 -0.00086 -0.00086 2.02898 R5 2.60191 -0.00070 0.00000 -0.00400 -0.00393 2.59798 R6 2.03455 -0.00097 0.00000 -0.00025 -0.00025 2.03430 R7 4.58803 -0.01006 0.00000 -0.17314 -0.17319 4.41484 R8 2.02709 -0.00029 0.00000 -0.00123 -0.00123 2.02586 R9 2.03046 -0.00015 0.00000 -0.00083 -0.00083 2.02962 R10 2.59979 0.00081 0.00000 -0.00161 -0.00169 2.59810 R11 2.03029 -0.00009 0.00000 -0.00075 -0.00075 2.02954 R12 2.02710 -0.00025 0.00000 -0.00120 -0.00120 2.02590 R13 2.59050 -0.00544 0.00000 -0.00215 -0.00217 2.58833 R14 2.03423 -0.00081 0.00000 -0.00007 -0.00007 2.03416 R15 2.02972 -0.00025 0.00000 -0.00065 -0.00065 2.02907 R16 2.02659 -0.00031 0.00000 -0.00085 -0.00085 2.02575 A1 1.62775 0.00333 0.00000 0.05134 0.05156 1.67931 A2 2.10877 -0.00027 0.00000 0.00051 0.00000 2.10877 A3 2.09695 0.00027 0.00000 -0.00024 0.00060 2.09756 A4 1.69923 0.00120 0.00000 0.00360 0.00316 1.70238 A5 1.68460 -0.00643 0.00000 -0.06311 -0.06313 1.62147 A6 2.02671 0.00058 0.00000 0.00171 0.00133 2.02803 A7 2.15929 0.00022 0.00000 -0.01421 -0.01458 2.14471 A8 2.05234 -0.00051 0.00000 0.00325 0.00288 2.05523 A9 2.04973 -0.00043 0.00000 0.00145 0.00112 2.05084 A10 1.63457 0.00538 0.00000 0.05718 0.05753 1.69210 A11 2.11128 -0.00074 0.00000 -0.00301 -0.00284 2.10844 A12 2.08869 -0.00014 0.00000 0.00034 0.00119 2.08987 A13 1.75194 -0.00103 0.00000 -0.02349 -0.02378 1.72816 A14 1.67800 -0.00599 0.00000 -0.05332 -0.05355 1.62445 A15 2.01303 0.00140 0.00000 0.00921 0.00810 2.02113 A16 1.65421 0.00394 0.00000 0.04641 0.04651 1.70072 A17 1.66271 -0.00544 0.00000 -0.04907 -0.04917 1.61355 A18 1.75221 -0.00050 0.00000 -0.01979 -0.01996 1.73226 A19 2.08721 0.00009 0.00000 0.00139 0.00204 2.08925 A20 2.11149 -0.00061 0.00000 -0.00204 -0.00194 2.10955 A21 2.01205 0.00121 0.00000 0.00855 0.00765 2.01969 A22 2.15476 0.00019 0.00000 -0.01277 -0.01298 2.14178 A23 2.05178 -0.00029 0.00000 0.00028 -0.00012 2.05165 A24 2.05414 -0.00061 0.00000 0.00303 0.00261 2.05675 A25 1.63066 0.00382 0.00000 0.05629 0.05645 1.68711 A26 1.67051 -0.00621 0.00000 -0.05976 -0.05986 1.61065 A27 1.71226 0.00051 0.00000 -0.00603 -0.00642 1.70584 A28 2.09462 0.00014 0.00000 -0.00111 -0.00009 2.09453 A29 2.11093 -0.00022 0.00000 0.00136 0.00098 2.11190 A30 2.02616 0.00064 0.00000 0.00206 0.00140 2.02756 D1 -1.45238 0.00835 0.00000 0.10045 0.10028 -1.35210 D2 1.46013 0.00461 0.00000 0.05162 0.05154 1.51166 D3 3.07556 0.00493 0.00000 0.06442 0.06425 3.13981 D4 -0.29512 0.00119 0.00000 0.01559 0.01551 -0.27962 D5 0.28382 0.00288 0.00000 0.05750 0.05749 0.34131 D6 -3.08686 -0.00086 0.00000 0.00867 0.00875 -3.07812 D7 -0.00384 0.00012 0.00000 0.00239 0.00224 -0.00160 D8 2.10167 0.00004 0.00000 0.00211 0.00106 2.10273 D9 -2.13195 -0.00053 0.00000 -0.00959 -0.00997 -2.14192 D10 2.11950 0.00065 0.00000 0.01303 0.01343 2.13293 D11 -2.05817 0.00057 0.00000 0.01275 0.01225 -2.04593 D12 -0.00861 0.00000 0.00000 0.00105 0.00121 -0.00739 D13 -2.11310 0.00015 0.00000 0.00255 0.00333 -2.10978 D14 -0.00760 0.00007 0.00000 0.00227 0.00215 -0.00545 D15 2.04197 -0.00049 0.00000 -0.00943 -0.00888 2.03309 D16 1.45952 -0.00754 0.00000 -0.09867 -0.09861 1.36092 D17 -3.00137 -0.00550 0.00000 -0.09085 -0.09071 -3.09209 D18 -0.27174 -0.00371 0.00000 -0.07039 -0.07039 -0.34213 D19 -1.45330 -0.00379 0.00000 -0.05014 -0.05020 -1.50350 D20 0.36899 -0.00176 0.00000 -0.04232 -0.04230 0.32669 D21 3.09862 0.00003 0.00000 -0.02185 -0.02198 3.07664 D22 -0.00164 0.00004 0.00000 -0.00048 -0.00039 -0.00203 D23 -2.10215 0.00015 0.00000 -0.00171 -0.00097 -2.10312 D24 2.14017 0.00037 0.00000 0.00571 0.00562 2.14579 D25 -2.13797 -0.00038 0.00000 -0.00758 -0.00731 -2.14528 D26 2.04470 -0.00027 0.00000 -0.00882 -0.00789 2.03681 D27 0.00384 -0.00005 0.00000 -0.00139 -0.00130 0.00253 D28 2.09946 -0.00005 0.00000 0.00184 0.00103 2.10049 D29 -0.00106 0.00006 0.00000 0.00060 0.00045 -0.00061 D30 -2.04192 0.00028 0.00000 0.00803 0.00704 -2.03488 D31 -1.44306 0.00750 0.00000 0.09767 0.09760 -1.34547 D32 1.46659 0.00384 0.00000 0.05016 0.05018 1.51677 D33 0.28173 0.00351 0.00000 0.06811 0.06808 0.34981 D34 -3.09180 -0.00016 0.00000 0.02061 0.02066 -3.07114 D35 3.00488 0.00571 0.00000 0.09187 0.09178 3.09666 D36 -0.36866 0.00205 0.00000 0.04436 0.04437 -0.32429 D37 1.43405 -0.00782 0.00000 -0.09379 -0.09380 1.34025 D38 -0.28710 -0.00287 0.00000 -0.05744 -0.05749 -0.34459 D39 -3.07634 -0.00487 0.00000 -0.06551 -0.06541 3.14144 D40 -1.47531 -0.00419 0.00000 -0.04588 -0.04590 -1.52121 D41 3.08672 0.00076 0.00000 -0.00952 -0.00960 3.07713 D42 0.29749 -0.00124 0.00000 -0.01760 -0.01751 0.27998 Item Value Threshold Converged? Maximum Force 0.010056 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.151951 0.001800 NO RMS Displacement 0.060876 0.001200 NO Predicted change in Energy=-9.981967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657980 2.607149 -0.270912 2 6 0 -1.318636 1.412787 -0.164051 3 6 0 -0.843435 0.245241 -0.712756 4 6 0 0.759326 -0.205520 0.926130 5 6 0 0.522703 0.895810 1.714357 6 6 0 0.973263 2.148183 1.390952 7 1 0 -1.059837 3.498441 0.168805 8 1 0 -2.094473 1.333661 0.578028 9 1 0 -0.246187 0.816027 2.463455 10 1 0 1.780161 2.264747 0.692209 11 1 0 0.772672 2.988215 2.025970 12 1 0 0.082003 2.748121 -1.036001 13 1 0 -1.410129 -0.662443 -0.647692 14 1 0 -0.112561 0.284729 -1.498763 15 1 0 1.561502 -0.186625 0.212263 16 1 0 0.427996 -1.179389 1.227979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369083 0.000000 3 C 2.410027 1.374793 0.000000 4 C 3.369388 2.850498 2.336231 0.000000 5 C 2.874715 2.680711 2.860149 1.374853 0.000000 6 C 2.373477 2.865597 3.368556 2.408682 1.369684 7 H 1.072027 2.127845 3.377468 4.195500 3.415677 8 H 2.099043 1.076506 2.101399 3.261046 2.886618 9 H 3.294611 2.900011 3.281893 2.101900 1.076431 10 H 2.643742 3.325893 3.596607 2.683103 2.121315 11 H 2.732699 3.413464 4.199563 3.377835 2.130198 12 H 1.073689 2.122547 2.687998 3.610086 3.345108 13 H 3.376081 2.132805 1.072038 2.718866 3.426846 14 H 2.683046 2.123343 1.074031 2.623097 3.331835 15 H 3.600657 3.315860 2.612641 1.073988 2.122984 16 H 4.214723 3.421673 2.722602 1.072060 2.133538 6 7 8 9 10 6 C 0.000000 7 H 2.729530 0.000000 8 H 3.276476 2.433969 0.000000 9 H 2.100467 3.622539 2.690529 0.000000 10 H 1.073737 3.140309 3.986570 3.056499 0.000000 11 H 1.071979 2.658474 3.613115 2.438825 1.821362 12 H 2.654123 1.821630 3.056605 4.010847 2.470648 13 H 4.211443 4.254683 2.440317 3.635915 4.532298 14 H 3.605818 3.742467 3.056353 3.999913 3.507595 15 H 2.680795 4.522501 3.976331 3.056292 2.507466 16 H 3.375887 5.021712 3.619490 2.441845 3.738646 11 12 13 14 15 11 H 0.000000 12 H 3.148069 0.000000 13 H 5.023982 3.742885 0.000000 14 H 4.529483 2.514022 1.818004 0.000000 15 H 3.740508 3.515653 3.129939 2.439728 0.000000 16 H 4.257289 4.546499 2.676580 3.141809 1.817167 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 -1.189894 1.203205 -0.191006 2 6 0 -1.336108 0.000101 0.445823 3 6 0 -1.168723 -1.206729 -0.191044 4 6 0 1.167507 -1.204166 -0.192140 5 6 0 1.344599 0.003069 0.441456 6 6 0 1.183577 1.204459 -0.196328 7 1 0 -1.329854 2.125191 0.337761 8 1 0 -1.332019 -0.001078 1.522320 9 1 0 1.358503 0.003153 1.517798 10 1 0 1.223925 1.253056 -1.268206 11 1 0 1.328583 2.130005 0.324705 12 1 0 -1.246710 1.257557 -1.261812 13 1 0 -1.335470 -2.129478 0.328567 14 1 0 -1.226768 -1.256386 -1.262355 15 1 0 1.212959 -1.254382 -1.263990 16 1 0 1.341106 -2.127266 0.324642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5003344 3.4951244 2.2885987 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 225.9957080186 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= 7.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000234 0.000425 -0.008808 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=4724289. 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) = -231.593426199 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.004569893 -0.002807301 0.009488291 2 6 -0.005144664 0.005545621 -0.010481650 3 6 0.010775428 -0.005876998 0.011593792 4 6 -0.011385016 0.000246112 -0.012067457 5 6 0.010705173 0.001578141 0.005802547 6 6 -0.009024228 0.000760700 -0.005189944 7 1 0.000502983 0.000090967 0.000576634 8 1 -0.002683505 0.001099537 -0.003632751 9 1 0.003585275 -0.000600275 0.002783657 10 1 -0.000047012 0.000347755 0.000210746 11 1 -0.000667617 0.000250664 -0.000343728 12 1 0.000005179 0.000168863 0.000198954 13 1 0.000481278 -0.000503876 0.001345092 14 1 -0.000710516 -0.000029347 -0.000516151 15 1 0.000558071 -0.000349752 0.000744902 16 1 -0.001520721 0.000079189 -0.000512934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012067457 RMS 0.004908798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008504498 RMS 0.002183315 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15057 0.00602 0.01291 0.01645 0.02019 Eigenvalues --- 0.02274 0.03788 0.05082 0.05372 0.05798 Eigenvalues --- 0.06161 0.06237 0.06569 0.06750 0.07177 Eigenvalues --- 0.07895 0.07953 0.07975 0.08032 0.08904 Eigenvalues --- 0.08997 0.09300 0.14137 0.14418 0.15430 Eigenvalues --- 0.15448 0.18411 0.25302 0.36026 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.36675 0.39566 0.41207 Eigenvalues --- 0.41903 0.470561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D35 1 0.58904 -0.57721 0.15685 0.15087 -0.14831 R13 D17 R1 D36 D20 1 -0.14129 0.13865 -0.13829 -0.13342 0.13038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06124 -0.13829 0.00608 -0.15057 2 R2 -0.64209 0.58904 0.00006 0.00602 3 R3 0.00425 0.00137 -0.01721 0.01291 4 R4 0.00352 0.00034 -0.00019 0.01645 5 R5 -0.05878 0.15087 -0.00085 0.02019 6 R6 0.00002 -0.02206 0.00375 0.02274 7 R7 0.52961 -0.57721 -0.00010 0.03788 8 R8 -0.00337 0.00292 0.00009 0.05082 9 R9 -0.00283 -0.00068 -0.00153 0.05372 10 R10 -0.05651 0.15685 0.00029 0.05798 11 R11 -0.00283 -0.00052 0.00440 0.06161 12 R12 -0.00337 0.00350 0.00149 0.06237 13 R13 0.06376 -0.14129 -0.00039 0.06569 14 R14 0.00003 -0.01951 0.00056 0.06750 15 R15 0.00352 0.00047 0.00000 0.07177 16 R16 0.00425 0.00132 -0.00001 0.07895 17 A1 0.09409 -0.09558 -0.00012 0.07953 18 A2 -0.02437 0.01668 -0.00010 0.07975 19 A3 -0.01341 0.01371 0.00008 0.08032 20 A4 0.03523 0.01788 -0.00037 0.08904 21 A5 0.02126 -0.02876 -0.00021 0.08997 22 A6 -0.01286 0.00573 -0.00098 0.09300 23 A7 -0.00109 0.05507 -0.00229 0.14137 24 A8 -0.00950 -0.02305 0.00381 0.14418 25 A9 0.01233 -0.02901 0.00096 0.15430 26 A10 -0.10998 0.10812 -0.00015 0.15448 27 A11 0.03057 -0.02892 0.00043 0.18411 28 A12 0.01207 -0.02400 0.00387 0.25302 29 A13 -0.03521 0.04126 -0.00008 0.36026 30 A14 0.00210 -0.00827 0.00000 0.36030 31 A15 0.01257 -0.00168 -0.00001 0.36030 32 A16 -0.13532 0.11638 -0.00017 0.36031 33 A17 0.01098 -0.00721 0.00033 0.36056 34 A18 -0.02760 0.03824 0.00001 0.36058 35 A19 0.01237 -0.02251 0.00002 0.36058 36 A20 0.03311 -0.03301 0.00021 0.36062 37 A21 0.01398 -0.00195 0.00002 0.36369 38 A22 0.00392 0.04872 -0.00161 0.36675 39 A23 0.00996 -0.01756 -0.00005 0.39566 40 A24 -0.01175 -0.02642 -0.00182 0.41207 41 A25 0.10464 -0.10574 -0.00179 0.41903 42 A26 0.02723 -0.03249 0.00077 0.47056 43 A27 0.01948 0.03386 0.000001000.00000 44 A28 -0.01493 0.01887 0.000001000.00000 45 A29 -0.02246 0.01113 0.000001000.00000 46 A30 -0.01384 0.00574 0.000001000.00000 47 D1 -0.07435 0.08198 0.000001000.00000 48 D2 -0.06517 0.08942 0.000001000.00000 49 D3 -0.17013 0.11739 0.000001000.00000 50 D4 -0.16095 0.12483 0.000001000.00000 51 D5 0.00451 -0.00650 0.000001000.00000 52 D6 0.01369 0.00094 0.000001000.00000 53 D7 0.00378 -0.00461 0.000001000.00000 54 D8 0.00505 -0.00286 0.000001000.00000 55 D9 -0.00210 0.00120 0.000001000.00000 56 D10 0.00736 -0.00517 0.000001000.00000 57 D11 0.00864 -0.00342 0.000001000.00000 58 D12 0.00148 0.00065 0.000001000.00000 59 D13 0.00237 -0.00214 0.000001000.00000 60 D14 0.00364 -0.00039 0.000001000.00000 61 D15 -0.00351 0.00368 0.000001000.00000 62 D16 -0.03841 0.02724 0.000001000.00000 63 D17 -0.14331 0.13865 0.000001000.00000 64 D18 0.02190 -0.02240 0.000001000.00000 65 D19 -0.04432 0.01897 0.000001000.00000 66 D20 -0.14922 0.13038 0.000001000.00000 67 D21 0.01600 -0.03066 0.000001000.00000 68 D22 0.00139 0.00223 0.000001000.00000 69 D23 0.00396 0.01169 0.000001000.00000 70 D24 -0.00899 0.01021 0.000001000.00000 71 D25 0.00763 -0.00673 0.000001000.00000 72 D26 0.01020 0.00273 0.000001000.00000 73 D27 -0.00275 0.00125 0.000001000.00000 74 D28 -0.00072 -0.00910 0.000001000.00000 75 D29 0.00185 0.00036 0.000001000.00000 76 D30 -0.01110 -0.00112 0.000001000.00000 77 D31 0.03614 -0.03584 0.000001000.00000 78 D32 0.04314 -0.02095 0.000001000.00000 79 D33 -0.02853 0.01997 0.000001000.00000 80 D34 -0.02153 0.03486 0.000001000.00000 81 D35 0.14820 -0.14831 0.000001000.00000 82 D36 0.15520 -0.13342 0.000001000.00000 83 D37 0.08726 -0.08052 0.000001000.00000 84 D38 -0.00406 0.01689 0.000001000.00000 85 D39 0.17214 -0.10530 0.000001000.00000 86 D40 0.07695 -0.09683 0.000001000.00000 87 D41 -0.01437 0.00058 0.000001000.00000 88 D42 0.16183 -0.12162 0.000001000.00000 RFO step: Lambda0=2.450272133D-04 Lambda=-1.25961256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05371378 RMS(Int)= 0.00187262 Iteration 2 RMS(Cart)= 0.00279821 RMS(Int)= 0.00032125 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00032123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58719 -0.00087 0.00000 0.01088 0.01090 2.59810 R2 4.48522 -0.00330 0.00000 -0.20969 -0.20971 4.27551 R3 2.02584 0.00012 0.00000 0.00057 0.00057 2.02641 R4 2.02898 -0.00012 0.00000 -0.00059 -0.00059 2.02839 R5 2.59798 0.00318 0.00000 0.00377 0.00382 2.60180 R6 2.03430 -0.00065 0.00000 0.00014 0.00014 2.03444 R7 4.41484 -0.00850 0.00000 -0.16457 -0.16455 4.25029 R8 2.02586 0.00025 0.00000 0.00062 0.00062 2.02648 R9 2.02962 -0.00011 0.00000 -0.00075 -0.00075 2.02888 R10 2.59810 0.00350 0.00000 0.00324 0.00321 2.60131 R11 2.02954 -0.00008 0.00000 -0.00071 -0.00071 2.02883 R12 2.02590 0.00025 0.00000 0.00054 0.00054 2.02644 R13 2.58833 -0.00115 0.00000 0.00938 0.00934 2.59767 R14 2.03416 -0.00058 0.00000 0.00012 0.00012 2.03428 R15 2.02907 -0.00013 0.00000 -0.00055 -0.00055 2.02852 R16 2.02575 0.00012 0.00000 0.00045 0.00045 2.02619 A1 1.67931 0.00238 0.00000 0.05573 0.05536 1.73467 A2 2.10877 -0.00019 0.00000 -0.00024 -0.00144 2.10733 A3 2.09756 0.00000 0.00000 -0.00526 -0.00463 2.09293 A4 1.70238 0.00151 0.00000 0.01831 0.01806 1.72044 A5 1.62147 -0.00381 0.00000 -0.04709 -0.04686 1.57461 A6 2.02803 0.00011 0.00000 -0.00439 -0.00433 2.02371 A7 2.14471 0.00088 0.00000 -0.00911 -0.00956 2.13515 A8 2.05523 -0.00094 0.00000 -0.00139 -0.00154 2.05369 A9 2.05084 -0.00047 0.00000 0.00083 0.00065 2.05149 A10 1.69210 0.00322 0.00000 0.04968 0.04943 1.74154 A11 2.10844 -0.00049 0.00000 -0.00126 -0.00159 2.10685 A12 2.08987 -0.00011 0.00000 -0.00247 -0.00200 2.08787 A13 1.72816 0.00056 0.00000 -0.00146 -0.00161 1.72655 A14 1.62445 -0.00329 0.00000 -0.03700 -0.03687 1.58758 A15 2.02113 0.00034 0.00000 -0.00154 -0.00177 2.01935 A16 1.70072 0.00299 0.00000 0.04424 0.04389 1.74461 A17 1.61355 -0.00295 0.00000 -0.03210 -0.03195 1.58159 A18 1.73226 0.00044 0.00000 -0.00075 -0.00077 1.73148 A19 2.08925 -0.00013 0.00000 -0.00230 -0.00186 2.08738 A20 2.10955 -0.00048 0.00000 -0.00192 -0.00224 2.10731 A21 2.01969 0.00037 0.00000 -0.00109 -0.00127 2.01843 A22 2.14178 0.00085 0.00000 -0.00815 -0.00834 2.13343 A23 2.05165 -0.00038 0.00000 -0.00017 -0.00045 2.05120 A24 2.05675 -0.00097 0.00000 -0.00106 -0.00131 2.05545 A25 1.68711 0.00224 0.00000 0.05543 0.05500 1.74212 A26 1.61065 -0.00352 0.00000 -0.04228 -0.04210 1.56855 A27 1.70584 0.00140 0.00000 0.01227 0.01215 1.71799 A28 2.09453 0.00009 0.00000 -0.00445 -0.00380 2.09073 A29 2.11190 -0.00029 0.00000 -0.00093 -0.00198 2.10993 A30 2.02756 0.00011 0.00000 -0.00408 -0.00413 2.02343 D1 -1.35210 0.00576 0.00000 0.09631 0.09641 -1.25569 D2 1.51166 0.00346 0.00000 0.05592 0.05603 1.56770 D3 3.13981 0.00249 0.00000 0.03915 0.03918 -3.10420 D4 -0.27962 0.00020 0.00000 -0.00124 -0.00120 -0.28081 D5 0.34131 0.00273 0.00000 0.07362 0.07357 0.41488 D6 -3.07812 0.00043 0.00000 0.03323 0.03319 -3.04492 D7 -0.00160 -0.00004 0.00000 0.00075 0.00055 -0.00105 D8 2.10273 -0.00025 0.00000 -0.00410 -0.00497 2.09775 D9 -2.14192 -0.00058 0.00000 -0.01414 -0.01513 -2.15705 D10 2.13293 0.00063 0.00000 0.01696 0.01785 2.15078 D11 -2.04593 0.00041 0.00000 0.01211 0.01233 -2.03360 D12 -0.00739 0.00008 0.00000 0.00206 0.00217 -0.00522 D13 -2.10978 0.00026 0.00000 0.00656 0.00723 -2.10255 D14 -0.00545 0.00005 0.00000 0.00172 0.00171 -0.00374 D15 2.03309 -0.00028 0.00000 -0.00833 -0.00845 2.02464 D16 1.36092 -0.00537 0.00000 -0.10013 -0.10016 1.26076 D17 -3.09209 -0.00274 0.00000 -0.06999 -0.06999 3.12111 D18 -0.34213 -0.00341 0.00000 -0.08584 -0.08582 -0.42795 D19 -1.50350 -0.00301 0.00000 -0.05951 -0.05951 -1.56301 D20 0.32669 -0.00038 0.00000 -0.02937 -0.02934 0.29735 D21 3.07664 -0.00105 0.00000 -0.04522 -0.04517 3.03147 D22 -0.00203 -0.00001 0.00000 -0.00033 -0.00020 -0.00222 D23 -2.10312 0.00027 0.00000 0.00209 0.00258 -2.10054 D24 2.14579 0.00043 0.00000 0.00982 0.01018 2.15597 D25 -2.14528 -0.00050 0.00000 -0.01194 -0.01215 -2.15743 D26 2.03681 -0.00022 0.00000 -0.00952 -0.00937 2.02743 D27 0.00253 -0.00006 0.00000 -0.00178 -0.00178 0.00076 D28 2.10049 -0.00026 0.00000 -0.00258 -0.00300 2.09749 D29 -0.00061 0.00002 0.00000 -0.00017 -0.00022 -0.00083 D30 -2.03488 0.00019 0.00000 0.00757 0.00737 -2.02751 D31 -1.34547 0.00501 0.00000 0.09544 0.09549 -1.24997 D32 1.51677 0.00279 0.00000 0.05650 0.05649 1.57326 D33 0.34981 0.00331 0.00000 0.08361 0.08359 0.43341 D34 -3.07114 0.00108 0.00000 0.04466 0.04459 -3.02655 D35 3.09666 0.00267 0.00000 0.06788 0.06795 -3.11857 D36 -0.32429 0.00044 0.00000 0.02894 0.02895 -0.29534 D37 1.34025 -0.00544 0.00000 -0.08993 -0.09011 1.25015 D38 -0.34459 -0.00268 0.00000 -0.07263 -0.07263 -0.41722 D39 3.14144 -0.00239 0.00000 -0.03977 -0.03988 3.10156 D40 -1.52121 -0.00330 0.00000 -0.05101 -0.05114 -1.57235 D41 3.07713 -0.00053 0.00000 -0.03372 -0.03366 3.04347 D42 0.27998 -0.00025 0.00000 -0.00086 -0.00091 0.27906 Item Value Threshold Converged? Maximum Force 0.008504 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.148489 0.001800 NO RMS Displacement 0.054176 0.001200 NO Predicted change in Energy=-6.465193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624611 2.597933 -0.227214 2 6 0 -1.327818 1.417306 -0.184301 3 6 0 -0.817027 0.237589 -0.677226 4 6 0 0.727762 -0.197913 0.898422 5 6 0 0.543452 0.891134 1.719945 6 6 0 0.931324 2.158543 1.355480 7 1 0 -1.033223 3.494967 0.194991 8 1 0 -2.156374 1.353552 0.500132 9 1 0 -0.170657 0.795726 2.519812 10 1 0 1.707363 2.289557 0.625486 11 1 0 0.744428 2.997209 1.996848 12 1 0 0.150400 2.733171 -0.957424 13 1 0 -1.380815 -0.672384 -0.613452 14 1 0 -0.059893 0.263869 -1.437981 15 1 0 1.505170 -0.178238 0.158225 16 1 0 0.396905 -1.172888 1.198229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374853 0.000000 3 C 2.410552 1.376813 0.000000 4 C 3.303441 2.829598 2.249155 0.000000 5 C 2.840591 2.721150 2.832746 1.376551 0.000000 6 C 2.262502 2.832680 3.298286 2.408987 1.374628 7 H 1.072329 2.132445 3.379056 4.151294 3.404605 8 H 2.103287 1.076577 2.103662 3.299078 2.998472 9 H 3.316651 3.006262 3.309134 2.103184 1.076495 10 H 2.502058 3.260199 3.504308 2.687306 2.123232 11 H 2.641995 3.398192 4.147809 3.378701 2.133686 12 H 1.073377 2.124699 2.691163 3.516925 3.273514 13 H 3.378757 2.133960 1.072369 2.637610 3.404723 14 H 2.689372 2.123621 1.073635 2.508470 3.275665 15 H 3.520179 3.269389 2.502697 1.073611 2.123070 16 H 4.158662 3.405166 2.642045 1.072347 2.133975 6 7 8 9 10 6 C 0.000000 7 H 2.644279 0.000000 8 H 3.303561 2.437260 0.000000 9 H 2.104115 3.665340 2.886755 0.000000 10 H 1.073448 3.024756 3.977472 3.057279 0.000000 11 H 1.072215 2.579631 3.654644 2.440778 1.818969 12 H 2.507901 1.819164 3.057618 3.993487 2.264184 13 H 4.151726 4.259250 2.438437 3.665676 4.454762 14 H 3.517915 3.748862 3.055965 3.994906 3.388879 15 H 2.687613 4.465113 3.983741 3.055175 2.519767 16 H 3.377685 4.984036 3.659162 2.438063 3.746178 11 12 13 14 15 11 H 0.000000 12 H 3.024948 0.000000 13 H 4.979582 3.749765 0.000000 14 H 4.462750 2.524403 1.816935 0.000000 15 H 3.747363 3.399468 3.027966 2.278762 0.000000 16 H 4.260079 4.468209 2.587079 3.036863 1.816366 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 -1.145001 1.194876 -0.186483 2 6 0 -1.358070 -0.012459 0.435742 3 6 0 -1.112917 -1.215462 -0.187395 4 6 0 1.136141 -1.194498 -0.187415 5 6 0 1.362956 0.013411 0.432588 6 6 0 1.117415 1.214416 -0.189424 7 1 0 -1.312163 2.117089 0.334546 8 1 0 -1.435296 -0.014684 1.509544 9 1 0 1.451322 0.013081 1.505451 10 1 0 1.113140 1.268721 -1.261490 11 1 0 1.267332 2.142311 0.326501 12 1 0 -1.150989 1.253172 -1.258259 13 1 0 -1.270637 -2.141956 0.329044 14 1 0 -1.130422 -1.271147 -1.259441 15 1 0 1.148249 -1.250801 -1.259481 16 1 0 1.316327 -2.117485 0.327905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5121592 3.6294503 2.3397194 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 227.4943469830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000199 0.000581 -0.004429 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599439608 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003917374 -0.003722340 0.008319731 2 6 -0.002491115 0.003614916 -0.007969890 3 6 0.007119913 -0.002971619 0.009279274 4 6 -0.008723080 0.001437033 -0.007934280 5 6 0.007822821 0.000721208 0.003323986 6 6 -0.008145757 0.000384245 -0.004876200 7 1 -0.000457869 0.000183959 -0.000514180 8 1 -0.001492019 0.000808274 -0.002611218 9 1 0.002552002 -0.000201380 0.001608981 10 1 0.001649124 -0.000157581 0.001913484 11 1 0.000570909 -0.000187584 0.000701973 12 1 -0.001720978 0.000649185 -0.001557834 13 1 -0.000561560 0.000108009 -0.000222898 14 1 -0.001517114 0.000131674 -0.001462296 15 1 0.001414905 -0.000691657 0.001475188 16 1 0.000062444 -0.000106341 0.000526179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279274 RMS 0.003744982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620940 RMS 0.001262224 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15011 0.00602 0.01483 0.01553 0.02038 Eigenvalues --- 0.02293 0.03915 0.05164 0.05216 0.05983 Eigenvalues --- 0.06258 0.06351 0.06433 0.06803 0.06881 Eigenvalues --- 0.07971 0.08087 0.08114 0.08180 0.08765 Eigenvalues --- 0.09268 0.09579 0.14400 0.14963 0.15267 Eigenvalues --- 0.15280 0.18781 0.25273 0.36027 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36679 0.39495 0.41172 Eigenvalues --- 0.41876 0.471121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D35 1 0.58712 -0.58337 -0.15664 -0.15085 0.14321 R13 R1 D17 D36 D20 1 0.14031 0.13714 -0.13345 0.13072 -0.12748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06115 0.13714 -0.00361 -0.15011 2 R2 -0.63386 -0.58337 0.00003 0.00602 3 R3 0.00433 -0.00137 -0.00990 0.01483 4 R4 0.00363 -0.00035 -0.00035 0.01553 5 R5 -0.05825 -0.15085 -0.00057 0.02038 6 R6 0.00002 0.02196 0.00213 0.02293 7 R7 0.53872 0.58712 -0.00003 0.03915 8 R8 -0.00331 -0.00291 0.00007 0.05164 9 R9 -0.00274 0.00070 -0.00015 0.05216 10 R10 -0.05602 -0.15664 -0.00001 0.05983 11 R11 -0.00273 0.00055 -0.00006 0.06258 12 R12 -0.00331 -0.00348 0.00006 0.06351 13 R13 0.06375 0.14031 -0.00081 0.06433 14 R14 0.00003 0.01943 0.00056 0.06803 15 R15 0.00362 -0.00049 -0.00006 0.06881 16 R16 0.00434 -0.00130 0.00000 0.07971 17 A1 0.09034 0.09474 -0.00022 0.08087 18 A2 -0.02919 -0.02011 0.00055 0.08114 19 A3 -0.01389 -0.01368 0.00014 0.08180 20 A4 0.03608 -0.01784 0.00013 0.08765 21 A5 0.02511 0.03101 0.00020 0.09268 22 A6 -0.01286 -0.00636 0.00000 0.09579 23 A7 -0.00053 -0.05380 0.00322 0.14400 24 A8 -0.00857 0.02269 -0.00043 0.14963 25 A9 0.01202 0.02811 -0.00031 0.15267 26 A10 -0.11304 -0.10530 0.00099 0.15280 27 A11 0.03353 0.03005 0.00068 0.18781 28 A12 0.01158 0.02395 0.00202 0.25273 29 A13 -0.03529 -0.04312 -0.00001 0.36027 30 A14 0.00557 0.00927 0.00000 0.36030 31 A15 0.01237 0.00205 0.00000 0.36030 32 A16 -0.13775 -0.11349 -0.00017 0.36031 33 A17 0.01413 0.00805 0.00023 0.36057 34 A18 -0.02796 -0.04019 0.00003 0.36058 35 A19 0.01176 0.02242 -0.00004 0.36058 36 A20 0.03605 0.03424 0.00025 0.36063 37 A21 0.01408 0.00239 0.00003 0.36369 38 A22 0.00492 -0.04755 -0.00105 0.36679 39 A23 0.00946 0.01686 -0.00053 0.39495 40 A24 -0.01102 0.02575 -0.00145 0.41172 41 A25 0.10073 0.10466 -0.00109 0.41876 42 A26 0.03057 0.03462 -0.00133 0.47112 43 A27 0.02098 -0.03346 0.000001000.00000 44 A28 -0.01554 -0.01919 0.000001000.00000 45 A29 -0.02681 -0.01394 0.000001000.00000 46 A30 -0.01402 -0.00651 0.000001000.00000 47 D1 -0.08022 -0.08471 0.000001000.00000 48 D2 -0.06759 -0.08977 0.000001000.00000 49 D3 -0.17413 -0.11926 0.000001000.00000 50 D4 -0.16150 -0.12432 0.000001000.00000 51 D5 -0.00008 0.00503 0.000001000.00000 52 D6 0.01255 -0.00003 0.000001000.00000 53 D7 0.00328 0.00449 0.000001000.00000 54 D8 0.00342 0.00210 0.000001000.00000 55 D9 -0.00429 -0.00117 0.000001000.00000 56 D10 0.00933 0.00538 0.000001000.00000 57 D11 0.00947 0.00299 0.000001000.00000 58 D12 0.00176 -0.00028 0.000001000.00000 59 D13 0.00340 0.00280 0.000001000.00000 60 D14 0.00354 0.00041 0.000001000.00000 61 D15 -0.00417 -0.00286 0.000001000.00000 62 D16 -0.03045 -0.02103 0.000001000.00000 63 D17 -0.13730 -0.13345 0.000001000.00000 64 D18 0.02725 0.02476 0.000001000.00000 65 D19 -0.03953 -0.01507 0.000001000.00000 66 D20 -0.14638 -0.12748 0.000001000.00000 67 D21 0.01817 0.03072 0.000001000.00000 68 D22 0.00141 -0.00257 0.000001000.00000 69 D23 0.00225 -0.01413 0.000001000.00000 70 D24 -0.01214 -0.01438 0.000001000.00000 71 D25 0.01104 0.01084 0.000001000.00000 72 D26 0.01188 -0.00073 0.000001000.00000 73 D27 -0.00251 -0.00098 0.000001000.00000 74 D28 0.00083 0.01119 0.000001000.00000 75 D29 0.00167 -0.00037 0.000001000.00000 76 D30 -0.01272 -0.00062 0.000001000.00000 77 D31 0.02827 0.03002 0.000001000.00000 78 D32 0.03833 0.01753 0.000001000.00000 79 D33 -0.03378 -0.02225 0.000001000.00000 80 D34 -0.02371 -0.03473 0.000001000.00000 81 D35 0.14228 0.14321 0.000001000.00000 82 D36 0.15234 0.13072 0.000001000.00000 83 D37 0.09238 0.08287 0.000001000.00000 84 D38 0.00041 -0.01535 0.000001000.00000 85 D39 0.17621 0.10761 0.000001000.00000 86 D40 0.07875 0.09697 0.000001000.00000 87 D41 -0.01323 -0.00126 0.000001000.00000 88 D42 0.16258 0.12170 0.000001000.00000 RFO step: Lambda0=8.673960434D-05 Lambda=-5.20126446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.04439347 RMS(Int)= 0.00247988 Iteration 2 RMS(Cart)= 0.00352963 RMS(Int)= 0.00058744 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00058742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59810 -0.00169 0.00000 0.00829 0.00834 2.60644 R2 4.27551 -0.00082 0.00000 -0.21639 -0.21644 4.05907 R3 2.02641 0.00013 0.00000 0.00089 0.00089 2.02730 R4 2.02839 -0.00010 0.00000 -0.00071 -0.00071 2.02768 R5 2.60180 0.00086 0.00000 -0.00013 -0.00008 2.60172 R6 2.03444 -0.00056 0.00000 0.00028 0.00028 2.03471 R7 4.25029 -0.00362 0.00000 -0.15931 -0.15926 4.09103 R8 2.02648 0.00019 0.00000 0.00098 0.00098 2.02746 R9 2.02888 -0.00003 0.00000 -0.00046 -0.00046 2.02842 R10 2.60131 0.00146 0.00000 0.00097 0.00094 2.60224 R11 2.02883 -0.00001 0.00000 -0.00035 -0.00035 2.02848 R12 2.02644 0.00022 0.00000 0.00107 0.00107 2.02751 R13 2.59767 -0.00141 0.00000 0.00873 0.00865 2.60632 R14 2.03428 -0.00048 0.00000 0.00039 0.00039 2.03467 R15 2.02852 -0.00013 0.00000 -0.00077 -0.00077 2.02775 R16 2.02619 0.00017 0.00000 0.00104 0.00104 2.02724 A1 1.73467 0.00161 0.00000 0.06172 0.06137 1.79604 A2 2.10733 -0.00041 0.00000 -0.00849 -0.01121 2.09612 A3 2.09293 -0.00037 0.00000 -0.01333 -0.01436 2.07857 A4 1.72044 0.00128 0.00000 0.03314 0.03308 1.75352 A5 1.57461 -0.00076 0.00000 -0.00760 -0.00706 1.56755 A6 2.02371 -0.00002 0.00000 -0.01109 -0.01194 2.01176 A7 2.13515 0.00019 0.00000 -0.01599 -0.01656 2.11858 A8 2.05369 -0.00044 0.00000 -0.00010 -0.00022 2.05347 A9 2.05149 -0.00011 0.00000 0.00437 0.00417 2.05566 A10 1.74154 0.00165 0.00000 0.04996 0.04965 1.79118 A11 2.10685 -0.00062 0.00000 -0.00803 -0.00929 2.09756 A12 2.08787 -0.00020 0.00000 -0.00720 -0.00762 2.08025 A13 1.72655 0.00114 0.00000 0.01908 0.01904 1.74560 A14 1.58758 -0.00088 0.00000 -0.01138 -0.01103 1.57654 A15 2.01935 0.00005 0.00000 -0.00840 -0.00873 2.01063 A16 1.74461 0.00169 0.00000 0.04654 0.04613 1.79073 A17 1.58159 -0.00069 0.00000 -0.00685 -0.00658 1.57502 A18 1.73148 0.00087 0.00000 0.01673 0.01688 1.74836 A19 2.08738 -0.00025 0.00000 -0.00633 -0.00668 2.08070 A20 2.10731 -0.00058 0.00000 -0.00885 -0.01004 2.09727 A21 2.01843 0.00007 0.00000 -0.00800 -0.00835 2.01008 A22 2.13343 0.00017 0.00000 -0.01452 -0.01479 2.11864 A23 2.05120 0.00003 0.00000 0.00388 0.00357 2.05477 A24 2.05545 -0.00053 0.00000 -0.00070 -0.00096 2.05449 A25 1.74212 0.00099 0.00000 0.05607 0.05558 1.79770 A26 1.56855 -0.00047 0.00000 -0.00183 -0.00137 1.56718 A27 1.71799 0.00163 0.00000 0.03166 0.03181 1.74980 A28 2.09073 -0.00024 0.00000 -0.01157 -0.01258 2.07815 A29 2.10993 -0.00050 0.00000 -0.00973 -0.01218 2.09774 A30 2.02343 -0.00006 0.00000 -0.01094 -0.01186 2.01157 D1 -1.25569 0.00312 0.00000 0.09956 0.09968 -1.15601 D2 1.56770 0.00181 0.00000 0.05823 0.05839 1.62608 D3 -3.10420 0.00064 0.00000 0.02120 0.02165 -3.08255 D4 -0.28081 -0.00066 0.00000 -0.02014 -0.01964 -0.30046 D5 0.41488 0.00310 0.00000 0.12437 0.12391 0.53878 D6 -3.04492 0.00180 0.00000 0.08303 0.08262 -2.96231 D7 -0.00105 -0.00008 0.00000 0.00014 -0.00010 -0.00115 D8 2.09775 -0.00032 0.00000 -0.00651 -0.00703 2.09073 D9 -2.15705 -0.00034 0.00000 -0.01567 -0.01689 -2.17394 D10 2.15078 0.00032 0.00000 0.01885 0.01996 2.17074 D11 -2.03360 0.00009 0.00000 0.01220 0.01303 -2.02057 D12 -0.00522 0.00007 0.00000 0.00305 0.00317 -0.00205 D13 -2.10255 0.00027 0.00000 0.00892 0.00920 -2.09335 D14 -0.00374 0.00004 0.00000 0.00227 0.00227 -0.00147 D15 2.02464 0.00002 0.00000 -0.00689 -0.00759 2.01705 D16 1.26076 -0.00305 0.00000 -0.10599 -0.10592 1.15483 D17 3.12111 -0.00078 0.00000 -0.05210 -0.05233 3.06878 D18 -0.42795 -0.00294 0.00000 -0.12050 -0.12029 -0.54824 D19 -1.56301 -0.00169 0.00000 -0.06394 -0.06382 -1.62683 D20 0.29735 0.00058 0.00000 -0.01005 -0.01023 0.28712 D21 3.03147 -0.00158 0.00000 -0.07845 -0.07819 2.95328 D22 -0.00222 -0.00002 0.00000 0.00015 0.00037 -0.00185 D23 -2.10054 0.00018 0.00000 0.00271 0.00303 -2.09751 D24 2.15597 0.00017 0.00000 0.01058 0.01127 2.16724 D25 -2.15743 -0.00022 0.00000 -0.01238 -0.01291 -2.17034 D26 2.02743 -0.00001 0.00000 -0.00982 -0.01024 2.01719 D27 0.00076 -0.00003 0.00000 -0.00195 -0.00201 -0.00125 D28 2.09749 -0.00022 0.00000 -0.00359 -0.00370 2.09379 D29 -0.00083 -0.00001 0.00000 -0.00103 -0.00103 -0.00186 D30 -2.02751 -0.00003 0.00000 0.00685 0.00720 -2.02030 D31 -1.24997 0.00274 0.00000 0.09843 0.09850 -1.15148 D32 1.57326 0.00143 0.00000 0.05778 0.05771 1.63097 D33 0.43341 0.00287 0.00000 0.11638 0.11625 0.54966 D34 -3.02655 0.00156 0.00000 0.07573 0.07547 -2.95108 D35 -3.11857 0.00075 0.00000 0.04981 0.05016 -3.06841 D36 -0.29534 -0.00055 0.00000 0.00916 0.00937 -0.28596 D37 1.25015 -0.00305 0.00000 -0.09363 -0.09378 1.15637 D38 -0.41722 -0.00303 0.00000 -0.12202 -0.12163 -0.53885 D39 3.10156 -0.00058 0.00000 -0.02081 -0.02136 3.08020 D40 -1.57235 -0.00184 0.00000 -0.05367 -0.05378 -1.62614 D41 3.04347 -0.00182 0.00000 -0.08206 -0.08163 2.96183 D42 0.27906 0.00063 0.00000 0.01914 0.01863 0.29769 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.168476 0.001800 NO RMS Displacement 0.044873 0.001200 NO Predicted change in Energy=-3.141973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591875 2.582516 -0.180371 2 6 0 -1.335919 1.421507 -0.209252 3 6 0 -0.793017 0.232525 -0.641782 4 6 0 0.696026 -0.186526 0.872764 5 6 0 0.568374 0.887638 1.724902 6 6 0 0.887328 2.167126 1.320686 7 1 0 -1.018744 3.485483 0.211212 8 1 0 -2.214866 1.375651 0.410978 9 1 0 -0.085219 0.778946 2.573598 10 1 0 1.661430 2.305493 0.590595 11 1 0 0.727505 2.997178 1.981215 12 1 0 0.187337 2.720986 -0.904928 13 1 0 -1.367883 -0.672069 -0.593591 14 1 0 -0.029771 0.249350 -1.396333 15 1 0 1.466404 -0.173735 0.125372 16 1 0 0.379275 -1.162937 1.184907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379267 0.000000 3 C 2.403293 1.376773 0.000000 4 C 3.230384 2.808083 2.164879 0.000000 5 C 2.801581 2.766279 2.807802 1.377048 0.000000 6 C 2.147967 2.799908 3.227618 2.403520 1.379207 7 H 1.072802 2.130114 3.370502 4.106305 3.399853 8 H 2.107206 1.076725 2.106346 3.335706 3.116244 9 H 3.330752 3.117914 3.337397 2.106018 1.076699 10 H 2.397605 3.225722 3.440967 2.687338 2.119372 11 H 2.566157 3.396852 4.103097 3.371295 2.131005 12 H 1.073000 2.119650 2.687522 3.445661 3.228368 13 H 3.371241 2.128803 1.072886 2.577919 3.399586 14 H 2.690389 2.118758 1.073394 2.421894 3.241496 15 H 3.453536 3.241880 2.420445 1.073425 2.119308 16 H 4.103113 3.400724 2.580383 1.072913 2.128899 6 7 8 9 10 6 C 0.000000 7 H 2.569457 0.000000 8 H 3.328304 2.433517 0.000000 9 H 2.107766 3.711830 3.093279 0.000000 10 H 1.073039 2.952903 3.990305 3.051792 0.000000 11 H 1.072767 2.533917 3.708442 2.435568 1.812311 12 H 2.397939 1.812417 3.051575 3.993238 2.140601 13 H 4.100178 4.249099 2.433043 3.712378 4.409638 14 H 3.449802 3.746308 3.051158 4.005483 3.322013 15 H 2.691419 4.424162 4.004237 3.051056 2.530028 16 H 3.371331 4.950793 3.711195 2.432103 3.745282 11 12 13 14 15 11 H 0.000000 12 H 2.949218 0.000000 13 H 4.948096 3.745459 0.000000 14 H 4.419487 2.529348 1.812167 0.000000 15 H 3.747642 3.328204 2.966214 2.175576 0.000000 16 H 4.249933 4.414647 2.540978 2.970636 1.811900 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 -1.082083 1.195598 -0.179976 2 6 0 -1.382729 -0.008797 0.421208 3 6 0 -1.074579 -1.207682 -0.181471 4 6 0 1.090264 -1.195278 -0.180376 5 6 0 1.383496 0.008530 0.420561 6 6 0 1.065848 1.208118 -0.181352 7 1 0 -1.282068 2.117054 0.331715 8 1 0 -1.545034 -0.009289 1.485629 9 1 0 1.548183 0.010341 1.484589 10 1 0 1.060928 1.268685 -1.252670 11 1 0 1.251794 2.133469 0.328529 12 1 0 -1.079644 1.257778 -1.251170 13 1 0 -1.256134 -2.131966 0.332166 14 1 0 -1.079837 -1.271569 -1.252949 15 1 0 1.095713 -1.261104 -1.251766 16 1 0 1.284795 -2.116332 0.334366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534572 3.7506177 2.3874042 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 229.0848352430 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= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000107 0.000685 0.001759 Ang= 0.22 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602374493 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002970324 0.000616853 0.004239080 2 6 -0.001598366 -0.000137819 -0.002385138 3 6 0.000575859 -0.001826814 0.001891316 4 6 -0.002095312 -0.000718094 -0.001016187 5 6 0.002152419 -0.001388853 0.001419636 6 6 -0.003798403 0.002750094 -0.002737191 7 1 -0.000504992 0.000616489 -0.000603575 8 1 -0.000075792 0.000123237 -0.000980525 9 1 0.000911092 -0.000038971 0.000077767 10 1 0.002513428 -0.000164077 0.002137255 11 1 0.000858205 0.000138855 0.000842754 12 1 -0.001960115 0.001086412 -0.002433154 13 1 -0.000641247 -0.000135315 -0.000744398 14 1 -0.001001760 0.000048080 -0.001218927 15 1 0.001141574 -0.000503968 0.000989543 16 1 0.000553087 -0.000466110 0.000521743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239080 RMS 0.001578684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616069 RMS 0.000884375 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15016 0.00601 0.01452 0.01516 0.02062 Eigenvalues --- 0.02334 0.04084 0.04944 0.05227 0.05961 Eigenvalues --- 0.06310 0.06385 0.06455 0.06595 0.06996 Eigenvalues --- 0.07898 0.08182 0.08248 0.08309 0.08739 Eigenvalues --- 0.09692 0.09975 0.14529 0.15049 0.15106 Eigenvalues --- 0.15764 0.19141 0.25221 0.36027 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36683 0.39458 0.41126 Eigenvalues --- 0.41857 0.471631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D35 1 0.58800 -0.58792 -0.15597 -0.15003 0.14055 R13 R1 D17 D36 D20 1 0.14022 0.13722 -0.13053 0.12865 -0.12516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06093 0.13722 0.00040 -0.15016 2 R2 -0.62347 -0.58792 0.00003 0.00601 3 R3 0.00437 -0.00127 -0.00011 0.01452 4 R4 0.00373 -0.00030 -0.00274 0.01516 5 R5 -0.05754 -0.15003 -0.00013 0.02062 6 R6 0.00002 0.02187 0.00040 0.02334 7 R7 0.54919 0.58800 -0.00002 0.04084 8 R8 -0.00329 -0.00282 0.00088 0.04944 9 R9 -0.00266 0.00072 0.00003 0.05227 10 R10 -0.05548 -0.15597 0.00049 0.05961 11 R11 -0.00266 0.00056 0.00000 0.06310 12 R12 -0.00329 -0.00339 -0.00016 0.06385 13 R13 0.06334 0.14022 -0.00034 0.06455 14 R14 0.00002 0.01934 0.00004 0.06595 15 R15 0.00373 -0.00044 0.00405 0.06996 16 R16 0.00438 -0.00120 -0.00002 0.07898 17 A1 0.08683 0.09664 -0.00094 0.08182 18 A2 -0.03650 -0.02591 0.00232 0.08248 19 A3 -0.01839 -0.01737 0.00022 0.08309 20 A4 0.03638 -0.01679 0.00002 0.08739 21 A5 0.02801 0.03164 0.00061 0.09692 22 A6 -0.01578 -0.00920 0.00159 0.09975 23 A7 0.00071 -0.05185 0.00059 0.14529 24 A8 -0.00752 0.02194 0.00032 0.15049 25 A9 0.01130 0.02656 0.00038 0.15106 26 A10 -0.11634 -0.10038 -0.00005 0.15764 27 A11 0.03976 0.03361 0.00032 0.19141 28 A12 0.01427 0.02629 0.00436 0.25221 29 A13 -0.03686 -0.04514 0.00041 0.36027 30 A14 0.00744 0.00842 -0.00001 0.36030 31 A15 0.01451 0.00449 0.00000 0.36030 32 A16 -0.14087 -0.10906 0.00029 0.36032 33 A17 0.01569 0.00728 0.00026 0.36057 34 A18 -0.02951 -0.04219 0.00004 0.36058 35 A19 0.01478 0.02495 -0.00002 0.36058 36 A20 0.04238 0.03785 0.00084 0.36064 37 A21 0.01624 0.00489 -0.00001 0.36369 38 A22 0.00619 -0.04599 -0.00151 0.36683 39 A23 0.00873 0.01561 -0.00003 0.39458 40 A24 -0.01000 0.02479 0.00119 0.41126 41 A25 0.09703 0.10615 0.00054 0.41857 42 A26 0.03294 0.03523 0.00307 0.47163 43 A27 0.02195 -0.03218 0.000001000.00000 44 A28 -0.02041 -0.02319 0.000001000.00000 45 A29 -0.03356 -0.01920 0.000001000.00000 46 A30 -0.01695 -0.00924 0.000001000.00000 47 D1 -0.08676 -0.08282 0.000001000.00000 48 D2 -0.07050 -0.08725 0.000001000.00000 49 D3 -0.17632 -0.11801 0.000001000.00000 50 D4 -0.16006 -0.12244 0.000001000.00000 51 D5 -0.00797 0.00635 0.000001000.00000 52 D6 0.00829 0.00192 0.000001000.00000 53 D7 0.00289 0.00444 0.000001000.00000 54 D8 0.00293 0.00339 0.000001000.00000 55 D9 -0.00598 -0.00169 0.000001000.00000 56 D10 0.01076 0.00613 0.000001000.00000 57 D11 0.01080 0.00507 0.000001000.00000 58 D12 0.00189 0.00000 0.000001000.00000 59 D13 0.00345 0.00174 0.000001000.00000 60 D14 0.00350 0.00069 0.000001000.00000 61 D15 -0.00541 -0.00439 0.000001000.00000 62 D16 -0.02165 -0.01953 0.000001000.00000 63 D17 -0.13078 -0.13053 0.000001000.00000 64 D18 0.03428 0.02216 0.000001000.00000 65 D19 -0.03421 -0.01416 0.000001000.00000 66 D20 -0.14335 -0.12516 0.000001000.00000 67 D21 0.02172 0.02753 0.000001000.00000 68 D22 0.00136 -0.00295 0.000001000.00000 69 D23 0.00091 -0.01598 0.000001000.00000 70 D24 -0.01613 -0.01859 0.000001000.00000 71 D25 0.01511 0.01489 0.000001000.00000 72 D26 0.01466 0.00186 0.000001000.00000 73 D27 -0.00238 -0.00076 0.000001000.00000 74 D28 0.00220 0.01276 0.000001000.00000 75 D29 0.00175 -0.00028 0.000001000.00000 76 D30 -0.01529 -0.00289 0.000001000.00000 77 D31 0.01998 0.02898 0.000001000.00000 78 D32 0.03336 0.01709 0.000001000.00000 79 D33 -0.04060 -0.01966 0.000001000.00000 80 D34 -0.02723 -0.03156 0.000001000.00000 81 D35 0.13601 0.14055 0.000001000.00000 82 D36 0.14938 0.12865 0.000001000.00000 83 D37 0.09812 0.08073 0.000001000.00000 84 D38 0.00815 -0.01649 0.000001000.00000 85 D39 0.17842 0.10667 0.000001000.00000 86 D40 0.08105 0.09443 0.000001000.00000 87 D41 -0.00892 -0.00279 0.000001000.00000 88 D42 0.16135 0.12037 0.000001000.00000 RFO step: Lambda0=1.082467409D-06 Lambda=-9.45124912D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01352956 RMS(Int)= 0.00030566 Iteration 2 RMS(Cart)= 0.00024521 RMS(Int)= 0.00020443 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60644 0.00262 0.00000 0.01064 0.01063 2.61707 R2 4.05907 0.00123 0.00000 -0.03884 -0.03886 4.02021 R3 2.02730 0.00050 0.00000 0.00194 0.00194 2.02924 R4 2.02768 0.00036 0.00000 0.00130 0.00130 2.02898 R5 2.60172 0.00160 0.00000 0.00678 0.00679 2.60851 R6 2.03471 -0.00051 0.00000 -0.00067 -0.00067 2.03405 R7 4.09103 0.00194 0.00000 -0.03205 -0.03203 4.05900 R8 2.02746 0.00042 0.00000 0.00170 0.00170 2.02916 R9 2.02842 0.00015 0.00000 0.00057 0.00057 2.02899 R10 2.60224 0.00148 0.00000 0.00577 0.00577 2.60801 R11 2.02848 0.00012 0.00000 0.00050 0.00050 2.02898 R12 2.02751 0.00041 0.00000 0.00166 0.00166 2.02918 R13 2.60632 0.00255 0.00000 0.01017 0.01016 2.61649 R14 2.03467 -0.00049 0.00000 -0.00066 -0.00066 2.03401 R15 2.02775 0.00034 0.00000 0.00122 0.00122 2.02897 R16 2.02724 0.00050 0.00000 0.00194 0.00194 2.02918 A1 1.79604 -0.00017 0.00000 0.01162 0.01154 1.80757 A2 2.09612 -0.00013 0.00000 -0.00682 -0.00723 2.08889 A3 2.07857 -0.00055 0.00000 -0.00899 -0.00969 2.06888 A4 1.75352 0.00061 0.00000 0.01362 0.01374 1.76726 A5 1.56755 0.00185 0.00000 0.03433 0.03441 1.60195 A6 2.01176 -0.00036 0.00000 -0.01158 -0.01235 1.99941 A7 2.11858 0.00169 0.00000 0.00386 0.00377 2.12235 A8 2.05347 -0.00069 0.00000 -0.00259 -0.00256 2.05091 A9 2.05566 -0.00101 0.00000 -0.00298 -0.00295 2.05271 A10 1.79118 -0.00042 0.00000 0.00926 0.00919 1.80037 A11 2.09756 -0.00015 0.00000 -0.00439 -0.00466 2.09290 A12 2.08025 -0.00020 0.00000 -0.00569 -0.00595 2.07430 A13 1.74560 0.00082 0.00000 0.01619 0.01625 1.76185 A14 1.57654 0.00088 0.00000 0.01460 0.01464 1.59118 A15 2.01063 -0.00022 0.00000 -0.00837 -0.00871 2.00191 A16 1.79073 -0.00019 0.00000 0.00969 0.00962 1.80035 A17 1.57502 0.00089 0.00000 0.01587 0.01590 1.59092 A18 1.74836 0.00060 0.00000 0.01418 0.01425 1.76261 A19 2.08070 -0.00025 0.00000 -0.00541 -0.00567 2.07503 A20 2.09727 -0.00016 0.00000 -0.00499 -0.00525 2.09202 A21 2.01008 -0.00018 0.00000 -0.00788 -0.00821 2.00186 A22 2.11864 0.00168 0.00000 0.00394 0.00388 2.12253 A23 2.05477 -0.00088 0.00000 -0.00247 -0.00245 2.05232 A24 2.05449 -0.00081 0.00000 -0.00325 -0.00324 2.05125 A25 1.79770 -0.00035 0.00000 0.00925 0.00917 1.80687 A26 1.56718 0.00189 0.00000 0.03526 0.03531 1.60249 A27 1.74980 0.00087 0.00000 0.01637 0.01650 1.76631 A28 2.07815 -0.00050 0.00000 -0.00812 -0.00878 2.06937 A29 2.09774 -0.00024 0.00000 -0.00853 -0.00896 2.08878 A30 2.01157 -0.00034 0.00000 -0.01104 -0.01190 1.99967 D1 -1.15601 0.00028 0.00000 0.02282 0.02289 -1.13312 D2 1.62608 0.00000 0.00000 0.01680 0.01684 1.64292 D3 -3.08255 -0.00031 0.00000 0.00084 0.00103 -3.08152 D4 -0.30046 -0.00059 0.00000 -0.00518 -0.00502 -0.30547 D5 0.53878 0.00220 0.00000 0.06758 0.06739 0.60617 D6 -2.96231 0.00192 0.00000 0.06156 0.06134 -2.90097 D7 -0.00115 -0.00003 0.00000 0.00027 0.00027 -0.00087 D8 2.09073 -0.00010 0.00000 0.00237 0.00243 2.09316 D9 -2.17394 0.00000 0.00000 -0.00051 -0.00034 -2.17427 D10 2.17074 0.00001 0.00000 0.00275 0.00260 2.17334 D11 -2.02057 -0.00006 0.00000 0.00485 0.00476 -2.01581 D12 -0.00205 0.00004 0.00000 0.00197 0.00199 -0.00006 D13 -2.09335 0.00007 0.00000 -0.00092 -0.00102 -2.09436 D14 -0.00147 0.00000 0.00000 0.00118 0.00114 -0.00033 D15 2.01705 0.00010 0.00000 -0.00171 -0.00163 2.01542 D16 1.15483 -0.00035 0.00000 -0.02457 -0.02462 1.13021 D17 3.06878 0.00030 0.00000 0.00000 -0.00011 3.06868 D18 -0.54824 -0.00109 0.00000 -0.04565 -0.04558 -0.59382 D19 -1.62683 -0.00013 0.00000 -0.01862 -0.01864 -1.64547 D20 0.28712 0.00052 0.00000 0.00596 0.00587 0.29299 D21 2.95328 -0.00087 0.00000 -0.03970 -0.03960 2.91368 D22 -0.00185 -0.00001 0.00000 0.00131 0.00133 -0.00052 D23 -2.09751 0.00004 0.00000 0.00146 0.00148 -2.09602 D24 2.16724 -0.00001 0.00000 0.00502 0.00503 2.17227 D25 -2.17034 -0.00001 0.00000 -0.00364 -0.00364 -2.17398 D26 2.01719 0.00004 0.00000 -0.00349 -0.00348 2.01371 D27 -0.00125 -0.00001 0.00000 0.00007 0.00007 -0.00118 D28 2.09379 -0.00004 0.00000 0.00051 0.00050 2.09429 D29 -0.00186 0.00001 0.00000 0.00066 0.00066 -0.00121 D30 -2.02030 -0.00004 0.00000 0.00422 0.00420 -2.01610 D31 -1.15148 0.00025 0.00000 0.02069 0.02075 -1.13073 D32 1.63097 0.00002 0.00000 0.01440 0.01442 1.64539 D33 0.54966 0.00111 0.00000 0.04361 0.04355 0.59321 D34 -2.95108 0.00089 0.00000 0.03732 0.03723 -2.91385 D35 -3.06841 -0.00030 0.00000 -0.00143 -0.00131 -3.06972 D36 -0.28596 -0.00053 0.00000 -0.00772 -0.00763 -0.29360 D37 1.15637 -0.00029 0.00000 -0.02155 -0.02161 1.13476 D38 -0.53885 -0.00216 0.00000 -0.06626 -0.06608 -0.60493 D39 3.08020 0.00044 0.00000 0.00142 0.00121 3.08141 D40 -1.62614 -0.00005 0.00000 -0.01541 -0.01544 -1.64158 D41 2.96183 -0.00192 0.00000 -0.06013 -0.05991 2.90192 D42 0.29769 0.00068 0.00000 0.00756 0.00738 0.30507 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.046360 0.001800 NO RMS Displacement 0.013568 0.001200 NO Predicted change in Energy=-4.831946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584829 2.584893 -0.171299 2 6 0 -1.335585 1.422054 -0.217151 3 6 0 -0.790070 0.224876 -0.634986 4 6 0 0.688499 -0.189197 0.867005 5 6 0 0.575933 0.887025 1.723600 6 6 0 0.880557 2.174503 1.315333 7 1 0 -1.024395 3.486948 0.211035 8 1 0 -2.225842 1.380938 0.386445 9 1 0 -0.062731 0.775604 2.582801 10 1 0 1.681064 2.314730 0.613673 11 1 0 0.729060 2.996051 1.989975 12 1 0 0.169228 2.738481 -0.920041 13 1 0 -1.377015 -0.673471 -0.596447 14 1 0 -0.038992 0.237546 -1.402154 15 1 0 1.469345 -0.186184 0.130063 16 1 0 0.382161 -1.165666 1.192120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384894 0.000000 3 C 2.413878 1.380365 0.000000 4 C 3.224130 2.805074 2.147929 0.000000 5 C 2.796563 2.776089 2.804877 1.380102 0.000000 6 C 2.127405 2.797494 3.224250 2.413496 1.384585 7 H 1.073826 2.131659 3.378132 4.108327 3.407125 8 H 2.110335 1.076372 2.107426 3.345093 3.143545 9 H 3.336342 3.142895 3.344619 2.106927 1.076351 10 H 2.413180 3.253815 3.468882 2.705368 2.119338 11 H 2.562511 3.407585 4.108234 3.377649 2.131289 12 H 1.073688 2.119315 2.705498 3.469075 3.253020 13 H 3.380124 2.129978 1.073786 2.577317 3.410538 14 H 2.706100 2.118595 1.073697 2.420834 3.251199 15 H 3.462559 3.251864 2.420583 1.073692 2.118803 16 H 4.106175 3.410717 2.577993 1.073794 2.129216 6 7 8 9 10 6 C 0.000000 7 H 2.563363 0.000000 8 H 3.338008 2.430952 0.000000 9 H 2.110257 3.728466 3.141569 0.000000 10 H 1.073686 2.975856 4.023371 3.047489 0.000000 11 H 1.073794 2.545626 3.729792 2.430794 1.806852 12 H 2.412667 1.806730 3.047326 4.022014 2.194879 13 H 4.106396 4.252700 2.430469 3.732932 4.443600 14 H 3.461519 3.759257 3.047745 4.021186 3.367024 15 H 2.706359 4.440405 4.021941 3.047658 2.556028 16 H 3.379394 4.958603 3.733093 2.429084 3.759642 11 12 13 14 15 11 H 0.000000 12 H 2.974550 0.000000 13 H 4.958883 3.759920 0.000000 14 H 4.439121 2.555477 1.808154 0.000000 15 H 3.759510 3.368485 2.977756 2.191418 0.000000 16 H 4.251682 4.443977 2.556546 2.979368 1.808126 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 -1.063227 1.207632 -0.178072 2 6 0 -1.388317 -0.000704 0.415368 3 6 0 -1.074178 -1.206221 -0.179151 4 6 0 1.073751 -1.206563 -0.178404 5 6 0 1.387772 -0.001058 0.415591 6 6 0 1.064178 1.206914 -0.178687 7 1 0 -1.272384 2.126357 0.337000 8 1 0 -1.571506 -0.000294 1.476037 9 1 0 1.570063 -0.000552 1.476393 10 1 0 1.097921 1.277619 -1.249511 11 1 0 1.273242 2.125674 0.336294 12 1 0 -1.096958 1.278713 -1.248874 13 1 0 -1.278408 -2.126338 0.335331 14 1 0 -1.095701 -1.276764 -1.250312 15 1 0 1.095717 -1.278408 -1.249464 16 1 0 1.278138 -2.126005 0.337237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5314922 3.7639675 2.3819355 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 228.8407808215 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000241 0.000190 0.003279 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602838715 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.001501303 -0.001010102 0.001702400 2 6 -0.000125675 -0.001425840 -0.001467816 3 6 -0.002480766 0.002481738 -0.000906121 4 6 0.001411156 0.001128514 0.002953830 5 6 0.001095438 -0.001813011 -0.000165552 6 6 -0.001987873 0.000196356 -0.001708052 7 1 -0.000346665 -0.000061013 0.000045089 8 1 0.000299739 -0.000160409 0.000307332 9 1 -0.000310948 0.000062985 -0.000294495 10 1 0.000526111 0.000192940 -0.000266723 11 1 -0.000025350 -0.000107349 0.000335425 12 1 0.000357394 0.000263342 -0.000457190 13 1 -0.000232509 0.000138003 0.000218860 14 1 0.000561241 -0.000091406 0.000055191 15 1 -0.000021888 0.000113786 -0.000526807 16 1 -0.000220709 0.000091467 0.000174631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953830 RMS 0.001012291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343498 RMS 0.000477408 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15102 0.00603 0.01424 0.01518 0.02063 Eigenvalues --- 0.02358 0.04142 0.04805 0.05313 0.05835 Eigenvalues --- 0.06293 0.06477 0.06554 0.06663 0.07121 Eigenvalues --- 0.07878 0.08145 0.08228 0.08283 0.08703 Eigenvalues --- 0.09833 0.10134 0.14579 0.15027 0.15097 Eigenvalues --- 0.15914 0.19243 0.25181 0.36028 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36688 0.39437 0.41123 Eigenvalues --- 0.41876 0.473091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.61218 -0.56643 0.15467 0.14845 -0.14268 R1 D35 D17 D36 D4 1 -0.13979 -0.13895 0.12951 -0.12358 0.12210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06026 -0.13979 -0.00305 -0.15102 2 R2 -0.62261 0.61218 0.00000 0.00603 3 R3 0.00429 0.00063 -0.00005 0.01424 4 R4 0.00367 -0.00047 -0.00008 0.01518 5 R5 -0.05762 0.14845 -0.00007 0.02063 6 R6 0.00005 -0.02178 0.00045 0.02358 7 R7 0.55122 -0.56643 0.00004 0.04142 8 R8 -0.00336 0.00230 0.00072 0.04805 9 R9 -0.00269 -0.00111 0.00002 0.05313 10 R10 -0.05555 0.15467 0.00032 0.05835 11 R11 -0.00269 -0.00093 -0.00002 0.06293 12 R12 -0.00336 0.00287 -0.00001 0.06477 13 R13 0.06266 -0.14268 -0.00001 0.06554 14 R14 0.00005 -0.01926 0.00003 0.06663 15 R15 0.00367 -0.00030 0.00024 0.07121 16 R16 0.00429 0.00054 0.00001 0.07878 17 A1 0.08657 -0.10368 0.00001 0.08145 18 A2 -0.03920 0.03261 -0.00013 0.08228 19 A3 -0.02209 0.02482 0.00004 0.08283 20 A4 0.03689 0.00959 -0.00001 0.08703 21 A5 0.02654 -0.04616 -0.00048 0.09833 22 A6 -0.01829 0.01717 -0.00039 0.10134 23 A7 0.00071 0.05137 0.00080 0.14579 24 A8 -0.00712 -0.02127 0.00011 0.15027 25 A9 0.01105 -0.02566 0.00042 0.15097 26 A10 -0.11610 0.09289 -0.00003 0.15914 27 A11 0.04274 -0.03278 0.00004 0.19243 28 A12 0.01689 -0.02539 0.00005 0.25181 29 A13 -0.03854 0.03782 0.00066 0.36028 30 A14 0.00657 -0.01393 0.00000 0.36030 31 A15 0.01649 -0.00202 0.00002 0.36030 32 A16 -0.14094 0.10202 0.00075 0.36033 33 A17 0.01481 -0.01351 -0.00017 0.36057 34 A18 -0.03108 0.03570 0.00000 0.36058 35 A19 0.01777 -0.02445 -0.00003 0.36058 36 A20 0.04559 -0.03689 0.00001 0.36063 37 A21 0.01810 -0.00265 0.00001 0.36369 38 A22 0.00604 0.04569 0.00018 0.36688 39 A23 0.00854 -0.01502 -0.00039 0.39437 40 A24 -0.00950 -0.02389 0.00102 0.41123 41 A25 0.09679 -0.11190 0.00070 0.41876 42 A26 0.03140 -0.05013 -0.00242 0.47309 43 A27 0.02252 0.02359 0.000001000.00000 44 A28 -0.02450 0.03037 0.000001000.00000 45 A29 -0.03620 0.02661 0.000001000.00000 46 A30 -0.01936 0.01690 0.000001000.00000 47 D1 -0.08675 0.06879 0.000001000.00000 48 D2 -0.07027 0.07641 0.000001000.00000 49 D3 -0.17517 0.11448 0.000001000.00000 50 D4 -0.15869 0.12210 0.000001000.00000 51 D5 -0.01139 -0.03908 0.000001000.00000 52 D6 0.00510 -0.03146 0.000001000.00000 53 D7 0.00284 -0.00468 0.000001000.00000 54 D8 0.00355 -0.00746 0.000001000.00000 55 D9 -0.00606 0.00121 0.000001000.00000 56 D10 0.01065 -0.00678 0.000001000.00000 57 D11 0.01136 -0.00956 0.000001000.00000 58 D12 0.00175 -0.00089 0.000001000.00000 59 D13 0.00288 0.00125 0.000001000.00000 60 D14 0.00359 -0.00153 0.000001000.00000 61 D15 -0.00603 0.00714 0.000001000.00000 62 D16 -0.01978 0.03220 0.000001000.00000 63 D17 -0.12969 0.12951 0.000001000.00000 64 D18 0.03589 0.00176 0.000001000.00000 65 D19 -0.03265 0.02367 0.000001000.00000 66 D20 -0.14255 0.12098 0.000001000.00000 67 D21 0.02303 -0.00677 0.000001000.00000 68 D22 0.00119 0.00231 0.000001000.00000 69 D23 0.00090 0.01535 0.000001000.00000 70 D24 -0.01742 0.01701 0.000001000.00000 71 D25 0.01614 -0.01412 0.000001000.00000 72 D26 0.01585 -0.00108 0.000001000.00000 73 D27 -0.00247 0.00058 0.000001000.00000 74 D28 0.00218 -0.01326 0.000001000.00000 75 D29 0.00189 -0.00022 0.000001000.00000 76 D30 -0.01643 0.00144 0.000001000.00000 77 D31 0.01835 -0.03989 0.000001000.00000 78 D32 0.03203 -0.02452 0.000001000.00000 79 D33 -0.04214 -0.00315 0.000001000.00000 80 D34 -0.02847 0.01223 0.000001000.00000 81 D35 0.13500 -0.13895 0.000001000.00000 82 D36 0.14868 -0.12358 0.000001000.00000 83 D37 0.09801 -0.06724 0.000001000.00000 84 D38 0.01155 0.04845 0.000001000.00000 85 D39 0.17711 -0.10410 0.000001000.00000 86 D40 0.08074 -0.08436 0.000001000.00000 87 D41 -0.00571 0.03133 0.000001000.00000 88 D42 0.15984 -0.12122 0.000001000.00000 RFO step: Lambda0=6.153138781D-05 Lambda=-5.21783783D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326267 RMS(Int)= 0.00001003 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61707 -0.00013 0.00000 -0.00383 -0.00383 2.61324 R2 4.02021 -0.00142 0.00000 0.01023 0.01023 4.03044 R3 2.02924 0.00011 0.00000 0.00034 0.00034 2.02958 R4 2.02898 0.00061 0.00000 0.00169 0.00169 2.03067 R5 2.60851 -0.00234 0.00000 -0.00090 -0.00090 2.60762 R6 2.03405 -0.00007 0.00000 -0.00065 -0.00065 2.03340 R7 4.05900 0.00211 0.00000 -0.01073 -0.01074 4.04826 R8 2.02916 0.00002 0.00000 0.00013 0.00013 2.02929 R9 2.02899 0.00035 0.00000 0.00094 0.00094 2.02993 R10 2.60801 -0.00211 0.00000 -0.00014 -0.00014 2.60787 R11 2.02898 0.00035 0.00000 0.00093 0.00093 2.02991 R12 2.02918 0.00003 0.00000 0.00018 0.00018 2.02936 R13 2.61649 0.00007 0.00000 -0.00334 -0.00334 2.61314 R14 2.03401 -0.00006 0.00000 -0.00055 -0.00055 2.03346 R15 2.02897 0.00059 0.00000 0.00166 0.00166 2.03063 R16 2.02918 0.00013 0.00000 0.00041 0.00041 2.02958 A1 1.80757 0.00042 0.00000 -0.00026 -0.00026 1.80731 A2 2.08889 -0.00036 0.00000 -0.00323 -0.00323 2.08566 A3 2.06888 0.00014 0.00000 0.00352 0.00352 2.07240 A4 1.76726 -0.00004 0.00000 -0.00194 -0.00195 1.76531 A5 1.60195 -0.00007 0.00000 -0.00041 -0.00040 1.60155 A6 1.99941 0.00007 0.00000 0.00132 0.00131 2.00073 A7 2.12235 -0.00013 0.00000 0.00050 0.00049 2.12284 A8 2.05091 0.00007 0.00000 -0.00143 -0.00144 2.04947 A9 2.05271 -0.00004 0.00000 -0.00165 -0.00165 2.05106 A10 1.80037 -0.00005 0.00000 0.00371 0.00372 1.80409 A11 2.09290 -0.00022 0.00000 -0.00304 -0.00305 2.08985 A12 2.07430 0.00021 0.00000 0.00034 0.00034 2.07464 A13 1.76185 0.00019 0.00000 0.00418 0.00419 1.76604 A14 1.59118 -0.00038 0.00000 -0.00429 -0.00429 1.58689 A15 2.00191 0.00013 0.00000 0.00086 0.00086 2.00277 A16 1.80035 -0.00015 0.00000 0.00342 0.00342 1.80377 A17 1.59092 -0.00033 0.00000 -0.00387 -0.00387 1.58705 A18 1.76261 0.00020 0.00000 0.00376 0.00377 1.76638 A19 2.07503 0.00019 0.00000 -0.00022 -0.00022 2.07481 A20 2.09202 -0.00015 0.00000 -0.00231 -0.00232 2.08970 A21 2.00186 0.00012 0.00000 0.00082 0.00082 2.00268 A22 2.12253 -0.00013 0.00000 0.00014 0.00013 2.12265 A23 2.05232 0.00001 0.00000 -0.00076 -0.00076 2.05156 A24 2.05125 0.00001 0.00000 -0.00167 -0.00168 2.04957 A25 1.80687 0.00037 0.00000 -0.00029 -0.00030 1.80657 A26 1.60249 -0.00006 0.00000 -0.00077 -0.00077 1.60172 A27 1.76631 0.00001 0.00000 -0.00077 -0.00077 1.76554 A28 2.06937 0.00012 0.00000 0.00316 0.00316 2.07253 A29 2.08878 -0.00034 0.00000 -0.00310 -0.00311 2.08568 A30 1.99967 0.00006 0.00000 0.00111 0.00111 2.00078 D1 -1.13312 0.00009 0.00000 0.00459 0.00459 -1.12853 D2 1.64292 -0.00021 0.00000 -0.00368 -0.00368 1.63924 D3 -3.08152 0.00002 0.00000 0.00877 0.00877 -3.07275 D4 -0.30547 -0.00028 0.00000 0.00050 0.00050 -0.30498 D5 0.60617 0.00031 0.00000 0.00515 0.00515 0.61132 D6 -2.90097 0.00000 0.00000 -0.00312 -0.00312 -2.90409 D7 -0.00087 0.00001 0.00000 0.00000 0.00000 -0.00088 D8 2.09316 0.00019 0.00000 0.00302 0.00302 2.09618 D9 -2.17427 0.00023 0.00000 0.00388 0.00388 -2.17039 D10 2.17334 -0.00023 0.00000 -0.00451 -0.00451 2.16883 D11 -2.01581 -0.00006 0.00000 -0.00149 -0.00149 -2.01730 D12 -0.00006 -0.00001 0.00000 -0.00063 -0.00063 -0.00069 D13 -2.09436 -0.00018 0.00000 -0.00351 -0.00351 -2.09787 D14 -0.00033 -0.00001 0.00000 -0.00049 -0.00049 -0.00082 D15 2.01542 0.00003 0.00000 0.00037 0.00037 2.01580 D16 1.13021 -0.00034 0.00000 -0.00282 -0.00282 1.12739 D17 3.06868 -0.00023 0.00000 0.00359 0.00358 3.07226 D18 -0.59382 0.00007 0.00000 -0.00004 -0.00004 -0.59386 D19 -1.64547 -0.00006 0.00000 0.00541 0.00541 -1.64006 D20 0.29299 0.00005 0.00000 0.01182 0.01181 0.30481 D21 2.91368 0.00035 0.00000 0.00819 0.00819 2.92188 D22 -0.00052 -0.00001 0.00000 0.00041 0.00041 -0.00012 D23 -2.09602 -0.00009 0.00000 0.00119 0.00119 -2.09483 D24 2.17227 -0.00016 0.00000 0.00079 0.00080 2.17307 D25 -2.17398 0.00017 0.00000 0.00053 0.00052 -2.17346 D26 2.01371 0.00009 0.00000 0.00132 0.00131 2.01502 D27 -0.00118 0.00002 0.00000 0.00092 0.00092 -0.00027 D28 2.09429 0.00010 0.00000 0.00014 0.00013 2.09442 D29 -0.00121 0.00002 0.00000 0.00092 0.00092 -0.00029 D30 -2.01610 -0.00005 0.00000 0.00052 0.00053 -2.01557 D31 -1.13073 0.00040 0.00000 0.00245 0.00245 -1.12828 D32 1.64539 0.00007 0.00000 -0.00496 -0.00496 1.64043 D33 0.59321 -0.00003 0.00000 -0.00018 -0.00018 0.59303 D34 -2.91385 -0.00036 0.00000 -0.00759 -0.00759 -2.92145 D35 -3.06972 0.00033 0.00000 -0.00356 -0.00356 -3.07328 D36 -0.29360 0.00000 0.00000 -0.01097 -0.01097 -0.30457 D37 1.13476 -0.00014 0.00000 -0.00458 -0.00458 1.13018 D38 -0.60493 -0.00033 0.00000 -0.00455 -0.00455 -0.60948 D39 3.08141 -0.00002 0.00000 -0.00725 -0.00724 3.07417 D40 -1.64158 0.00019 0.00000 0.00264 0.00264 -1.63894 D41 2.90192 0.00000 0.00000 0.00267 0.00267 2.90459 D42 0.30507 0.00031 0.00000 -0.00002 -0.00002 0.30505 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.009620 0.001800 NO RMS Displacement 0.003263 0.001200 NO Predicted change in Energy= 4.689405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586124 2.584085 -0.174301 2 6 0 -1.335319 1.422652 -0.220076 3 6 0 -0.788647 0.224643 -0.632417 4 6 0 0.686077 -0.188425 0.865513 5 6 0 0.578392 0.886915 1.723721 6 6 0 0.882756 2.172851 1.316400 7 1 0 -1.027912 3.483523 0.212123 8 1 0 -2.223196 1.381370 0.386399 9 1 0 -0.062510 0.777104 2.581096 10 1 0 1.683594 2.316726 0.614514 11 1 0 0.727573 2.992548 1.992793 12 1 0 0.169123 2.741593 -0.922314 13 1 0 -1.379580 -0.671240 -0.595633 14 1 0 -0.034254 0.234714 -1.397063 15 1 0 1.464333 -0.185356 0.125126 16 1 0 0.382081 -1.164571 1.194091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382865 0.000000 3 C 2.412022 1.379891 0.000000 4 C 3.222813 2.803589 2.142248 0.000000 5 C 2.799817 2.779866 2.803352 1.380026 0.000000 6 C 2.132818 2.800609 3.222884 2.411971 1.382816 7 H 1.074006 2.128024 3.375025 4.104617 3.406981 8 H 2.107348 1.076031 2.105691 3.340310 3.143534 9 H 3.336400 3.143778 3.340531 2.106146 1.076060 10 H 2.417712 3.257260 3.470392 2.708103 2.120418 11 H 2.566893 3.408356 4.105112 3.375066 2.127991 12 H 1.074584 2.120399 2.708579 3.471105 3.257120 13 H 3.377016 2.127765 1.073854 2.575848 3.411877 14 H 2.705412 2.118788 1.074194 2.411882 3.246536 15 H 3.458878 3.246984 2.412030 1.074181 2.119001 16 H 4.106379 3.412192 2.576170 1.073890 2.127825 6 7 8 9 10 6 C 0.000000 7 H 2.566698 0.000000 8 H 3.337406 2.424485 0.000000 9 H 2.107390 3.724075 3.138533 0.000000 10 H 1.074563 2.979194 4.023672 3.047418 0.000000 11 H 1.074008 2.548248 3.726048 2.424566 1.808415 12 H 2.417556 1.808398 3.047315 4.023276 2.199085 13 H 4.106444 4.247140 2.426784 3.731485 4.446957 14 H 3.458347 3.759202 3.047462 4.015063 3.366336 15 H 2.705274 4.436162 4.015067 3.047846 2.558904 16 H 3.376984 4.955515 3.731173 2.427251 3.761552 11 12 13 14 15 11 H 0.000000 12 H 2.978707 0.000000 13 H 4.956146 3.761998 0.000000 14 H 4.435894 2.559530 1.809128 0.000000 15 H 3.758999 3.367748 2.973788 2.176989 0.000000 16 H 4.247226 4.447768 2.559284 2.974124 1.809093 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 -1.065622 1.206816 -0.178012 2 6 0 -1.390193 -0.000159 0.413751 3 6 0 -1.071736 -1.205199 -0.178333 4 6 0 1.070512 -1.206368 -0.177945 5 6 0 1.389672 -0.001396 0.414214 6 6 0 1.067196 1.205601 -0.178532 7 1 0 -1.272571 2.123405 0.342109 8 1 0 -1.569572 0.000411 1.474724 9 1 0 1.568962 -0.000380 1.475231 10 1 0 1.100204 1.280331 -1.249985 11 1 0 1.275676 2.122272 0.340835 12 1 0 -1.098880 1.282460 -1.249414 13 1 0 -1.280664 -2.123725 0.337245 14 1 0 -1.088866 -1.277050 -1.249985 15 1 0 1.088123 -1.278545 -1.249554 16 1 0 1.278619 -2.124952 0.337936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378054 3.7621000 2.3821863 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 228.8976726149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000026 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602810136 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001260468 0.000379954 0.000871053 2 6 0.000038784 -0.000841409 -0.000167582 3 6 -0.001186000 0.000673582 -0.001227774 4 6 0.001189513 0.000043135 0.001442428 5 6 0.000148080 -0.000931400 -0.000318973 6 6 -0.000789703 0.000911650 -0.001093309 7 1 0.000027272 0.000079739 -0.000115001 8 1 -0.000201555 -0.000099003 0.000132805 9 1 -0.000160367 -0.000135218 0.000121033 10 1 -0.000172552 0.000044594 0.000038479 11 1 0.000107876 0.000060466 -0.000027333 12 1 -0.000022302 0.000009155 0.000202493 13 1 0.000081768 -0.000077340 0.000174344 14 1 -0.000243831 -0.000030716 -0.000144951 15 1 0.000126675 -0.000105087 0.000232089 16 1 -0.000204125 0.000017900 -0.000119800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442428 RMS 0.000544585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491178 RMS 0.000265800 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09419 0.00597 0.01336 0.01562 0.01778 Eigenvalues --- 0.02080 0.04134 0.04441 0.05316 0.05750 Eigenvalues --- 0.06297 0.06478 0.06660 0.06978 0.07113 Eigenvalues --- 0.07871 0.08165 0.08290 0.08410 0.08715 Eigenvalues --- 0.09844 0.10230 0.14536 0.14986 0.15069 Eigenvalues --- 0.15936 0.19265 0.25376 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36059 Eigenvalues --- 0.36139 0.36369 0.36712 0.39454 0.41136 Eigenvalues --- 0.41888 0.475731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D4 R10 1 0.64506 -0.49383 -0.15374 0.15369 0.14760 R5 D35 D17 D38 A25 1 0.14760 -0.13942 0.13418 0.13062 -0.13020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06021 -0.11688 -0.00195 -0.09419 2 R2 -0.62484 0.64506 -0.00002 0.00597 3 R3 0.00424 -0.00015 0.00022 0.01336 4 R4 0.00357 -0.01067 -0.00027 0.01562 5 R5 -0.05765 0.14760 0.00034 0.01778 6 R6 0.00007 -0.01265 0.00001 0.02080 7 R7 0.54996 -0.49383 0.00004 0.04134 8 R8 -0.00339 0.00269 -0.00003 0.04441 9 R9 -0.00275 -0.00608 0.00003 0.05316 10 R10 -0.05562 0.14760 -0.00012 0.05750 11 R11 -0.00275 -0.00584 -0.00002 0.06297 12 R12 -0.00339 0.00242 -0.00002 0.06478 13 R13 0.06258 -0.12102 0.00000 0.06660 14 R14 0.00007 -0.01162 -0.00064 0.06978 15 R15 0.00357 -0.01011 0.00006 0.07113 16 R16 0.00424 -0.00043 -0.00002 0.07871 17 A1 0.08764 -0.12384 -0.00009 0.08165 18 A2 -0.03878 0.06447 0.00002 0.08290 19 A3 -0.02213 0.01673 0.00057 0.08410 20 A4 0.03698 0.00949 0.00000 0.08715 21 A5 0.02532 -0.07404 0.00011 0.09844 22 A6 -0.01819 0.01647 0.00032 0.10230 23 A7 0.00052 0.06553 -0.00006 0.14536 24 A8 -0.00694 -0.01406 0.00002 0.14986 25 A9 0.01096 -0.02251 -0.00006 0.15069 26 A10 -0.11526 0.06621 0.00000 0.15936 27 A11 0.04338 -0.01949 -0.00001 0.19265 28 A12 0.01690 -0.02920 0.00065 0.25376 29 A13 -0.03903 0.02013 0.00000 0.36029 30 A14 0.00589 0.02492 0.00000 0.36030 31 A15 0.01650 -0.00846 0.00000 0.36030 32 A16 -0.14035 0.07947 -0.00001 0.36056 33 A17 0.01415 0.02194 0.00001 0.36058 34 A18 -0.03144 0.02014 0.00000 0.36058 35 A19 0.01779 -0.02559 0.00000 0.36059 36 A20 0.04626 -0.02817 -0.00025 0.36139 37 A21 0.01813 -0.00855 -0.00002 0.36369 38 A22 0.00590 0.06248 0.00024 0.36712 39 A23 0.00840 -0.01804 0.00005 0.39454 40 A24 -0.00933 -0.01639 0.00061 0.41136 41 A25 0.09790 -0.13020 0.00042 0.41888 42 A26 0.03025 -0.07684 0.00045 0.47573 43 A27 0.02245 0.01639 0.000001000.00000 44 A28 -0.02452 0.02363 0.000001000.00000 45 A29 -0.03586 0.05772 0.000001000.00000 46 A30 -0.01931 0.01795 0.000001000.00000 47 D1 -0.08493 0.02819 0.000001000.00000 48 D2 -0.06906 0.10955 0.000001000.00000 49 D3 -0.17388 0.07232 0.000001000.00000 50 D4 -0.15801 0.15369 0.000001000.00000 51 D5 -0.00994 -0.12822 0.000001000.00000 52 D6 0.00593 -0.04686 0.000001000.00000 53 D7 0.00289 -0.00407 0.000001000.00000 54 D8 0.00342 -0.02497 0.000001000.00000 55 D9 -0.00647 -0.02236 0.000001000.00000 56 D10 0.01113 0.02130 0.000001000.00000 57 D11 0.01166 0.00039 0.000001000.00000 58 D12 0.00177 0.00300 0.000001000.00000 59 D13 0.00309 0.02218 0.000001000.00000 60 D14 0.00362 0.00128 0.000001000.00000 61 D15 -0.00628 0.00389 0.000001000.00000 62 D16 -0.02150 0.07160 0.000001000.00000 63 D17 -0.13089 0.13418 0.000001000.00000 64 D18 0.03445 0.01218 0.000001000.00000 65 D19 -0.03374 -0.01158 0.000001000.00000 66 D20 -0.14312 0.05099 0.000001000.00000 67 D21 0.02221 -0.07101 0.000001000.00000 68 D22 0.00120 -0.00207 0.000001000.00000 69 D23 0.00057 0.00592 0.000001000.00000 70 D24 -0.01771 0.00744 0.000001000.00000 71 D25 0.01637 -0.01581 0.000001000.00000 72 D26 0.01574 -0.00781 0.000001000.00000 73 D27 -0.00254 -0.00629 0.000001000.00000 74 D28 0.00248 -0.01504 0.000001000.00000 75 D29 0.00185 -0.00705 0.000001000.00000 76 D30 -0.01642 -0.00553 0.000001000.00000 77 D31 0.02004 -0.07163 0.000001000.00000 78 D32 0.03306 0.00870 0.000001000.00000 79 D33 -0.04074 -0.00667 0.000001000.00000 80 D34 -0.02772 0.07365 0.000001000.00000 81 D35 0.13628 -0.13942 0.000001000.00000 82 D36 0.14930 -0.05909 0.000001000.00000 83 D37 0.09628 -0.03059 0.000001000.00000 84 D38 0.01008 0.13062 0.000001000.00000 85 D39 0.17574 -0.07386 0.000001000.00000 86 D40 0.07968 -0.11046 0.000001000.00000 87 D41 -0.00652 0.05075 0.000001000.00000 88 D42 0.15913 -0.15374 0.000001000.00000 RFO step: Lambda0=4.028143678D-05 Lambda=-2.97713387D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247281 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61324 0.00083 0.00000 -0.00102 -0.00103 2.61221 R2 4.03044 -0.00111 0.00000 0.01785 0.01785 4.04829 R3 2.02958 0.00001 0.00000 -0.00014 -0.00014 2.02944 R4 2.03067 -0.00016 0.00000 -0.00064 -0.00064 2.03003 R5 2.60762 -0.00033 0.00000 0.00167 0.00167 2.60929 R6 2.03340 0.00024 0.00000 0.00024 0.00024 2.03364 R7 4.04826 0.00149 0.00000 0.00471 0.00471 4.05297 R8 2.02929 0.00003 0.00000 -0.00003 -0.00003 2.02926 R9 2.02993 -0.00007 0.00000 -0.00032 -0.00032 2.02961 R10 2.60787 -0.00049 0.00000 0.00149 0.00149 2.60936 R11 2.02991 -0.00007 0.00000 -0.00031 -0.00031 2.02959 R12 2.02936 0.00000 0.00000 -0.00007 -0.00007 2.02929 R13 2.61314 0.00084 0.00000 -0.00110 -0.00110 2.61204 R14 2.03346 0.00021 0.00000 0.00019 0.00019 2.03365 R15 2.03063 -0.00015 0.00000 -0.00062 -0.00062 2.03001 R16 2.02958 0.00001 0.00000 -0.00015 -0.00015 2.02943 A1 1.80731 0.00011 0.00000 -0.00496 -0.00496 1.80235 A2 2.08566 0.00001 0.00000 0.00375 0.00374 2.08940 A3 2.07240 0.00004 0.00000 0.00025 0.00022 2.07263 A4 1.76531 -0.00010 0.00000 -0.00090 -0.00089 1.76443 A5 1.60155 -0.00002 0.00000 -0.00433 -0.00434 1.59721 A6 2.00073 -0.00004 0.00000 0.00122 0.00121 2.00194 A7 2.12284 0.00015 0.00000 0.00164 0.00162 2.12446 A8 2.04947 -0.00005 0.00000 0.00123 0.00121 2.05068 A9 2.05106 -0.00009 0.00000 0.00068 0.00066 2.05172 A10 1.80409 -0.00028 0.00000 -0.00284 -0.00284 1.80125 A11 2.08985 0.00007 0.00000 0.00093 0.00093 2.09078 A12 2.07464 0.00000 0.00000 -0.00009 -0.00009 2.07455 A13 1.76604 0.00001 0.00000 -0.00176 -0.00176 1.76428 A14 1.58689 0.00023 0.00000 0.00289 0.00290 1.58978 A15 2.00277 -0.00005 0.00000 0.00011 0.00012 2.00289 A16 1.80377 -0.00025 0.00000 -0.00218 -0.00218 1.80159 A17 1.58705 0.00021 0.00000 0.00248 0.00248 1.58953 A18 1.76638 -0.00001 0.00000 -0.00156 -0.00156 1.76482 A19 2.07481 -0.00001 0.00000 0.00038 0.00038 2.07519 A20 2.08970 0.00008 0.00000 0.00027 0.00027 2.08997 A21 2.00268 -0.00004 0.00000 0.00010 0.00010 2.00278 A22 2.12265 0.00017 0.00000 0.00206 0.00205 2.12470 A23 2.05156 -0.00013 0.00000 0.00008 0.00006 2.05162 A24 2.04957 -0.00004 0.00000 0.00086 0.00085 2.05041 A25 1.80657 0.00016 0.00000 -0.00474 -0.00474 1.80183 A26 1.60172 -0.00002 0.00000 -0.00431 -0.00431 1.59741 A27 1.76554 -0.00014 0.00000 -0.00137 -0.00136 1.76417 A28 2.07253 0.00000 0.00000 0.00055 0.00052 2.07305 A29 2.08568 0.00003 0.00000 0.00346 0.00344 2.08912 A30 2.00078 -0.00004 0.00000 0.00135 0.00134 2.00212 D1 -1.12853 -0.00016 0.00000 -0.00647 -0.00647 -1.13500 D2 1.63924 -0.00016 0.00000 0.00432 0.00432 1.64356 D3 -3.07275 -0.00012 0.00000 -0.00367 -0.00366 -3.07641 D4 -0.30498 -0.00011 0.00000 0.00712 0.00713 -0.29785 D5 0.61132 -0.00010 0.00000 -0.01450 -0.01450 0.59682 D6 -2.90409 -0.00010 0.00000 -0.00371 -0.00371 -2.90781 D7 -0.00088 0.00002 0.00000 -0.00017 -0.00016 -0.00104 D8 2.09618 0.00005 0.00000 -0.00170 -0.00169 2.09449 D9 -2.17039 -0.00001 0.00000 -0.00149 -0.00149 -2.17188 D10 2.16883 0.00003 0.00000 0.00159 0.00159 2.17042 D11 -2.01730 0.00006 0.00000 0.00006 0.00007 -2.01724 D12 -0.00069 0.00000 0.00000 0.00027 0.00027 -0.00042 D13 -2.09787 -0.00003 0.00000 0.00173 0.00172 -2.09615 D14 -0.00082 0.00000 0.00000 0.00019 0.00019 -0.00062 D15 2.01580 -0.00006 0.00000 0.00040 0.00040 2.01619 D16 1.12739 -0.00003 0.00000 0.00823 0.00823 1.13562 D17 3.07226 -0.00018 0.00000 0.00448 0.00448 3.07674 D18 -0.59386 -0.00013 0.00000 0.00651 0.00651 -0.58735 D19 -1.64006 -0.00004 0.00000 -0.00268 -0.00267 -1.64273 D20 0.30481 -0.00019 0.00000 -0.00643 -0.00643 0.29838 D21 2.92188 -0.00014 0.00000 -0.00440 -0.00440 2.91748 D22 -0.00012 -0.00001 0.00000 -0.00116 -0.00116 -0.00128 D23 -2.09483 -0.00001 0.00000 -0.00191 -0.00191 -2.09674 D24 2.17307 -0.00002 0.00000 -0.00240 -0.00240 2.17067 D25 -2.17346 0.00002 0.00000 -0.00030 -0.00030 -2.17376 D26 2.01502 0.00001 0.00000 -0.00105 -0.00105 2.01396 D27 -0.00027 0.00000 0.00000 -0.00154 -0.00154 -0.00181 D28 2.09442 0.00002 0.00000 -0.00088 -0.00088 2.09355 D29 -0.00029 0.00001 0.00000 -0.00163 -0.00163 -0.00192 D30 -2.01557 0.00000 0.00000 -0.00212 -0.00211 -2.01769 D31 -1.12828 0.00007 0.00000 -0.00631 -0.00632 -1.13460 D32 1.64043 0.00005 0.00000 0.00287 0.00287 1.64330 D33 0.59303 0.00016 0.00000 -0.00455 -0.00455 0.58848 D34 -2.92145 0.00014 0.00000 0.00464 0.00464 -2.91681 D35 -3.07328 0.00022 0.00000 -0.00296 -0.00296 -3.07624 D36 -0.30457 0.00020 0.00000 0.00623 0.00623 -0.29834 D37 1.13018 0.00015 0.00000 0.00572 0.00572 1.13590 D38 -0.60948 0.00007 0.00000 0.01349 0.01349 -0.59598 D39 3.07417 0.00009 0.00000 0.00234 0.00233 3.07650 D40 -1.63894 0.00019 0.00000 -0.00330 -0.00330 -1.64224 D41 2.90459 0.00011 0.00000 0.00447 0.00447 2.90907 D42 0.30505 0.00013 0.00000 -0.00668 -0.00669 0.29836 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.006893 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy= 5.235409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589772 2.585861 -0.176948 2 6 0 -1.334907 1.422266 -0.217383 3 6 0 -0.788775 0.224526 -0.634151 4 6 0 0.687136 -0.189266 0.865973 5 6 0 0.576599 0.887481 1.723321 6 6 0 0.886036 2.172821 1.319942 7 1 0 -1.029427 3.486358 0.209244 8 1 0 -2.223891 1.380295 0.387646 9 1 0 -0.063365 0.776825 2.581412 10 1 0 1.683271 2.315545 0.614231 11 1 0 0.731198 2.993962 1.994534 12 1 0 0.168255 2.740220 -0.922312 13 1 0 -1.378200 -0.672308 -0.596822 14 1 0 -0.036244 0.236589 -1.400363 15 1 0 1.467272 -0.187038 0.127806 16 1 0 0.381201 -1.165005 1.193843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382323 0.000000 3 C 2.413409 1.380774 0.000000 4 C 3.227926 2.803454 2.144740 0.000000 5 C 2.802844 2.776001 2.803824 1.380814 0.000000 6 C 2.142263 2.803442 3.227898 2.413526 1.382232 7 H 1.073935 2.129743 3.377688 4.109512 3.409678 8 H 2.107725 1.076157 2.106995 3.341616 3.141597 9 H 3.340399 3.141125 3.342320 2.106969 1.076160 10 H 2.421933 3.255600 3.470134 2.707349 2.119946 11 H 2.574266 3.410513 4.109755 3.377653 2.129489 12 H 1.074243 2.119771 2.706966 3.471181 3.255574 13 H 3.378399 2.129105 1.073837 2.576569 3.411340 14 H 2.705960 2.119386 1.074025 2.416797 3.249098 15 H 3.466017 3.249804 2.416550 1.074015 2.119801 16 H 4.109848 3.410359 2.577053 1.073853 2.128667 6 7 8 9 10 6 C 0.000000 7 H 2.574495 0.000000 8 H 3.341993 2.427771 0.000000 9 H 2.107480 3.728542 3.137620 0.000000 10 H 1.074236 2.982205 4.023922 3.047655 0.000000 11 H 1.073928 2.555292 3.730759 2.427232 1.808848 12 H 2.421746 1.808752 3.047581 4.023016 2.199224 13 H 4.110415 4.250398 2.428487 3.732285 4.445956 14 H 3.464052 3.760086 3.048088 4.018349 3.367103 15 H 2.707021 4.442294 4.018549 3.048289 2.558552 16 H 3.378142 4.959282 3.730282 2.427693 3.761059 11 12 13 14 15 11 H 0.000000 12 H 2.981491 0.000000 13 H 4.960467 3.760694 0.000000 14 H 4.440429 2.557054 1.809037 0.000000 15 H 3.761016 3.370317 2.976119 2.185251 0.000000 16 H 4.249778 4.446824 2.558265 2.978024 1.808979 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 -1.070414 1.207526 -0.178036 2 6 0 -1.388020 0.000008 0.415127 3 6 0 -1.073052 -1.205881 -0.179149 4 6 0 1.071687 -1.207202 -0.178032 5 6 0 1.387981 -0.001002 0.415001 6 6 0 1.071848 1.206324 -0.179128 7 1 0 -1.276285 2.125489 0.339939 8 1 0 -1.569049 -0.000034 1.475948 9 1 0 1.568571 -0.000168 1.475900 10 1 0 1.099931 1.278478 -1.250571 11 1 0 1.279006 2.124312 0.338274 12 1 0 -1.099293 1.280382 -1.249417 13 1 0 -1.280363 -2.124906 0.336156 14 1 0 -1.092929 -1.276664 -1.250655 15 1 0 1.092319 -1.280063 -1.249374 16 1 0 1.277901 -2.125466 0.339102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322606 3.7553427 2.3786921 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 228.7719041236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000026 -0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602790824 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590196 -0.000714793 0.000641832 2 6 -0.000404867 0.000239976 -0.001179027 3 6 -0.000290058 0.000650747 0.000122830 4 6 0.000044031 0.000492532 0.000538140 5 6 0.001195010 -0.000248631 0.000357906 6 6 -0.000857155 -0.000277404 -0.000745594 7 1 -0.000092750 -0.000101236 -0.000012802 8 1 0.000069349 -0.000135014 0.000283931 9 1 -0.000286994 -0.000045367 -0.000087226 10 1 -0.000036166 0.000129896 -0.000066704 11 1 -0.000000624 -0.000095637 0.000046199 12 1 0.000120953 0.000103150 0.000087734 13 1 -0.000051434 0.000051630 0.000114035 14 1 -0.000111841 -0.000025025 -0.000226277 15 1 0.000214430 -0.000067912 0.000112216 16 1 -0.000102079 0.000043089 0.000012808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195010 RMS 0.000391712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750094 RMS 0.000185188 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06506 0.00576 0.00901 0.01405 0.02048 Eigenvalues --- 0.02131 0.04112 0.04528 0.05313 0.05811 Eigenvalues --- 0.06304 0.06470 0.06645 0.06912 0.07145 Eigenvalues --- 0.07872 0.08165 0.08280 0.08380 0.08708 Eigenvalues --- 0.09938 0.10248 0.14528 0.15039 0.15098 Eigenvalues --- 0.15880 0.19239 0.25514 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36067 Eigenvalues --- 0.36119 0.36369 0.36735 0.39447 0.41177 Eigenvalues --- 0.41880 0.479031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D4 1 0.63285 -0.49287 -0.13961 -0.13891 0.13500 D42 R5 R10 D35 D17 1 -0.13385 0.13080 0.12928 -0.11751 0.11487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06018 -0.13891 -0.00082 -0.06506 2 R2 -0.62619 0.63285 -0.00005 0.00576 3 R3 0.00423 -0.00284 -0.00021 0.00901 4 R4 0.00358 -0.00833 -0.00004 0.01405 5 R5 -0.05777 0.13080 0.00016 0.02048 6 R6 0.00006 -0.00520 -0.00032 0.02131 7 R7 0.54896 -0.49287 0.00003 0.04112 8 R8 -0.00340 0.00253 -0.00001 0.04528 9 R9 -0.00275 -0.00113 0.00004 0.05313 10 R10 -0.05577 0.12928 0.00040 0.05811 11 R11 -0.00275 -0.00117 -0.00003 0.06304 12 R12 -0.00340 0.00255 -0.00002 0.06470 13 R13 0.06259 -0.13961 0.00001 0.06645 14 R14 0.00006 -0.00431 -0.00040 0.06912 15 R15 0.00358 -0.00804 -0.00012 0.07145 16 R16 0.00423 -0.00270 0.00000 0.07872 17 A1 0.08811 -0.09903 -0.00004 0.08165 18 A2 -0.03840 0.04494 0.00005 0.08280 19 A3 -0.02136 0.03959 0.00047 0.08380 20 A4 0.03664 0.00331 0.00001 0.08708 21 A5 0.02518 -0.10767 -0.00027 0.09938 22 A6 -0.01779 0.01876 0.00021 0.10248 23 A7 0.00032 0.04018 0.00056 0.14528 24 A8 -0.00718 -0.00644 0.00009 0.15039 25 A9 0.01100 -0.02377 0.00017 0.15098 26 A10 -0.11468 0.09236 0.00000 0.15880 27 A11 0.04296 -0.03942 0.00000 0.19239 28 A12 0.01697 -0.03307 -0.00018 0.25514 29 A13 -0.03898 0.02815 0.00002 0.36030 30 A14 0.00539 0.04849 0.00000 0.36030 31 A15 0.01647 -0.01290 0.00006 0.36030 32 A16 -0.13992 0.09969 0.00001 0.36056 33 A17 0.01376 0.04768 0.00000 0.36058 34 A18 -0.03141 0.02746 0.00000 0.36058 35 A19 0.01787 -0.03223 -0.00005 0.36067 36 A20 0.04590 -0.04346 0.00011 0.36119 37 A21 0.01810 -0.01275 0.00001 0.36369 38 A22 0.00575 0.03919 0.00023 0.36735 39 A23 0.00841 -0.02107 -0.00002 0.39447 40 A24 -0.00957 -0.00827 -0.00004 0.41177 41 A25 0.09845 -0.10336 0.00006 0.41880 42 A26 0.03009 -0.10826 -0.00101 0.47903 43 A27 0.02210 0.00980 0.000001000.00000 44 A28 -0.02368 0.04227 0.000001000.00000 45 A29 -0.03549 0.04120 0.000001000.00000 46 A30 -0.01893 0.01918 0.000001000.00000 47 D1 -0.08390 0.06517 0.000001000.00000 48 D2 -0.06887 0.09076 0.000001000.00000 49 D3 -0.17332 0.10941 0.000001000.00000 50 D4 -0.15829 0.13500 0.000001000.00000 51 D5 -0.00866 -0.10848 0.000001000.00000 52 D6 0.00637 -0.08288 0.000001000.00000 53 D7 0.00288 -0.00118 0.000001000.00000 54 D8 0.00331 -0.00553 0.000001000.00000 55 D9 -0.00648 -0.00952 0.000001000.00000 56 D10 0.01113 0.01021 0.000001000.00000 57 D11 0.01156 0.00586 0.000001000.00000 58 D12 0.00176 0.00187 0.000001000.00000 59 D13 0.00316 0.00511 0.000001000.00000 60 D14 0.00360 0.00076 0.000001000.00000 61 D15 -0.00620 -0.00323 0.000001000.00000 62 D16 -0.02264 0.03335 0.000001000.00000 63 D17 -0.13171 0.11487 0.000001000.00000 64 D18 0.03358 -0.06836 0.000001000.00000 65 D19 -0.03408 0.00430 0.000001000.00000 66 D20 -0.14315 0.08582 0.000001000.00000 67 D21 0.02214 -0.09741 0.000001000.00000 68 D22 0.00125 -0.00088 0.000001000.00000 69 D23 0.00085 0.00344 0.000001000.00000 70 D24 -0.01723 0.00257 0.000001000.00000 71 D25 0.01598 -0.00607 0.000001000.00000 72 D26 0.01558 -0.00175 0.000001000.00000 73 D27 -0.00250 -0.00262 0.000001000.00000 74 D28 0.00234 -0.00703 0.000001000.00000 75 D29 0.00193 -0.00271 0.000001000.00000 76 D30 -0.01615 -0.00358 0.000001000.00000 77 D31 0.02111 -0.03368 0.000001000.00000 78 D32 0.03338 -0.00538 0.000001000.00000 79 D33 -0.03999 0.07179 0.000001000.00000 80 D34 -0.02771 0.10009 0.000001000.00000 81 D35 0.13703 -0.11751 0.000001000.00000 82 D36 0.14931 -0.08921 0.000001000.00000 83 D37 0.09530 -0.06716 0.000001000.00000 84 D38 0.00880 0.10895 0.000001000.00000 85 D39 0.17521 -0.10811 0.000001000.00000 86 D40 0.07947 -0.09290 0.000001000.00000 87 D41 -0.00703 0.08321 0.000001000.00000 88 D42 0.15937 -0.13385 0.000001000.00000 RFO step: Lambda0=1.040290741D-05 Lambda=-2.56589989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240051 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00037 0.00000 -0.00225 -0.00225 2.60996 R2 4.04829 -0.00050 0.00000 0.00949 0.00949 4.05778 R3 2.02944 -0.00005 0.00000 -0.00017 -0.00017 2.02928 R4 2.03003 0.00004 0.00000 -0.00014 -0.00014 2.02989 R5 2.60929 -0.00059 0.00000 0.00077 0.00077 2.61005 R6 2.03364 0.00011 0.00000 0.00056 0.00056 2.03420 R7 4.05297 0.00075 0.00000 -0.00004 -0.00004 4.05293 R8 2.02926 -0.00001 0.00000 0.00001 0.00001 2.02927 R9 2.02961 0.00008 0.00000 0.00014 0.00014 2.02975 R10 2.60936 -0.00061 0.00000 0.00059 0.00058 2.60995 R11 2.02959 0.00008 0.00000 0.00013 0.00013 2.02972 R12 2.02929 -0.00001 0.00000 0.00001 0.00001 2.02929 R13 2.61204 -0.00031 0.00000 -0.00203 -0.00203 2.61001 R14 2.03365 0.00011 0.00000 0.00052 0.00052 2.03417 R15 2.03001 0.00003 0.00000 -0.00013 -0.00013 2.02988 R16 2.02943 -0.00004 0.00000 -0.00015 -0.00015 2.02928 A1 1.80235 0.00026 0.00000 -0.00019 -0.00019 1.80216 A2 2.08940 -0.00018 0.00000 -0.00148 -0.00149 2.08790 A3 2.07263 0.00014 0.00000 0.00427 0.00426 2.07688 A4 1.76443 -0.00004 0.00000 -0.00348 -0.00349 1.76094 A5 1.59721 -0.00018 0.00000 -0.00441 -0.00441 1.59281 A6 2.00194 0.00002 0.00000 0.00144 0.00142 2.00336 A7 2.12446 -0.00025 0.00000 -0.00059 -0.00060 2.12386 A8 2.05068 0.00011 0.00000 -0.00085 -0.00087 2.04981 A9 2.05172 0.00005 0.00000 -0.00161 -0.00162 2.05010 A10 1.80125 0.00007 0.00000 0.00180 0.00180 1.80306 A11 2.09078 -0.00009 0.00000 -0.00222 -0.00222 2.08855 A12 2.07455 0.00001 0.00000 -0.00029 -0.00030 2.07426 A13 1.76428 0.00003 0.00000 0.00135 0.00136 1.76564 A14 1.58978 0.00004 0.00000 0.00315 0.00315 1.59294 A15 2.00289 0.00001 0.00000 -0.00057 -0.00058 2.00231 A16 1.80159 0.00002 0.00000 0.00168 0.00168 1.80327 A17 1.58953 0.00006 0.00000 0.00320 0.00320 1.59273 A18 1.76482 0.00003 0.00000 0.00109 0.00109 1.76591 A19 2.07519 -0.00001 0.00000 -0.00084 -0.00085 2.07434 A20 2.08997 -0.00005 0.00000 -0.00164 -0.00164 2.08833 A21 2.00278 0.00001 0.00000 -0.00045 -0.00046 2.00232 A22 2.12470 -0.00023 0.00000 -0.00056 -0.00058 2.12412 A23 2.05162 0.00003 0.00000 -0.00162 -0.00164 2.04998 A24 2.05041 0.00010 0.00000 -0.00073 -0.00075 2.04967 A25 1.80183 0.00027 0.00000 0.00042 0.00043 1.80225 A26 1.59741 -0.00016 0.00000 -0.00438 -0.00438 1.59303 A27 1.76417 -0.00006 0.00000 -0.00316 -0.00316 1.76101 A28 2.07305 0.00010 0.00000 0.00351 0.00351 2.07656 A29 2.08912 -0.00015 0.00000 -0.00104 -0.00105 2.08807 A30 2.00212 0.00001 0.00000 0.00120 0.00118 2.00330 D1 -1.13500 0.00014 0.00000 0.00211 0.00211 -1.13289 D2 1.64356 -0.00015 0.00000 -0.00769 -0.00769 1.63588 D3 -3.07641 0.00009 0.00000 0.00729 0.00729 -3.06913 D4 -0.29785 -0.00019 0.00000 -0.00251 -0.00251 -0.30036 D5 0.59682 0.00013 0.00000 -0.00184 -0.00184 0.59498 D6 -2.90781 -0.00016 0.00000 -0.01163 -0.01164 -2.91945 D7 -0.00104 0.00002 0.00000 -0.00040 -0.00040 -0.00144 D8 2.09449 0.00013 0.00000 0.00207 0.00207 2.09656 D9 -2.17188 0.00010 0.00000 0.00190 0.00190 -2.16997 D10 2.17042 -0.00009 0.00000 -0.00358 -0.00358 2.16684 D11 -2.01724 0.00002 0.00000 -0.00111 -0.00111 -2.01835 D12 -0.00042 -0.00001 0.00000 -0.00127 -0.00127 -0.00169 D13 -2.09615 -0.00011 0.00000 -0.00354 -0.00354 -2.09969 D14 -0.00062 -0.00001 0.00000 -0.00107 -0.00107 -0.00170 D15 2.01619 -0.00003 0.00000 -0.00124 -0.00123 2.01496 D16 1.13562 -0.00024 0.00000 -0.00058 -0.00058 1.13505 D17 3.07674 -0.00020 0.00000 0.00133 0.00133 3.07806 D18 -0.58735 -0.00033 0.00000 -0.00529 -0.00529 -0.59265 D19 -1.64273 0.00004 0.00000 0.00908 0.00907 -1.63366 D20 0.29838 0.00008 0.00000 0.01098 0.01098 0.30936 D21 2.91748 -0.00006 0.00000 0.00436 0.00436 2.92184 D22 -0.00128 0.00000 0.00000 -0.00067 -0.00068 -0.00196 D23 -2.09674 -0.00001 0.00000 -0.00097 -0.00097 -2.09772 D24 2.17067 -0.00004 0.00000 -0.00135 -0.00136 2.16932 D25 -2.17376 0.00005 0.00000 0.00048 0.00048 -2.17328 D26 2.01396 0.00005 0.00000 0.00019 0.00019 2.01415 D27 -0.00181 0.00002 0.00000 -0.00020 -0.00020 -0.00200 D28 2.09355 0.00003 0.00000 0.00020 0.00020 2.09375 D29 -0.00192 0.00002 0.00000 -0.00010 -0.00010 -0.00201 D30 -2.01769 -0.00001 0.00000 -0.00048 -0.00048 -2.01817 D31 -1.13460 0.00026 0.00000 0.00185 0.00185 -1.13275 D32 1.64330 -0.00002 0.00000 -0.00737 -0.00737 1.63593 D33 0.58848 0.00033 0.00000 0.00637 0.00637 0.59484 D34 -2.91681 0.00006 0.00000 -0.00285 -0.00285 -2.91966 D35 -3.07624 0.00023 0.00000 0.00009 0.00009 -3.07615 D36 -0.29834 -0.00005 0.00000 -0.00914 -0.00913 -0.30747 D37 1.13590 -0.00013 0.00000 -0.00195 -0.00195 1.13395 D38 -0.59598 -0.00014 0.00000 0.00185 0.00185 -0.59413 D39 3.07650 -0.00009 0.00000 -0.00608 -0.00608 3.07042 D40 -1.64224 0.00016 0.00000 0.00744 0.00744 -1.63480 D41 2.90907 0.00015 0.00000 0.01124 0.01124 2.92031 D42 0.29836 0.00020 0.00000 0.00331 0.00331 0.30167 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.007308 0.001800 NO RMS Displacement 0.002400 0.001200 NO Predicted change in Energy=-7.626886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591226 2.585707 -0.179625 2 6 0 -1.335764 1.423132 -0.219744 3 6 0 -0.788206 0.224845 -0.634413 4 6 0 0.687122 -0.189293 0.866159 5 6 0 0.578959 0.887365 1.724419 6 6 0 0.888186 2.171448 1.320561 7 1 0 -1.030548 3.484245 0.211236 8 1 0 -2.220753 1.379393 0.391514 9 1 0 -0.066595 0.778056 2.578837 10 1 0 1.682208 2.317118 0.611942 11 1 0 0.729771 2.992629 1.994151 12 1 0 0.170121 2.742314 -0.921022 13 1 0 -1.379515 -0.670768 -0.597384 14 1 0 -0.037897 0.236336 -1.402913 15 1 0 1.469697 -0.189063 0.130476 16 1 0 0.380828 -1.164333 1.195777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381132 0.000000 3 C 2.412323 1.381181 0.000000 4 C 3.229312 2.805560 2.144720 0.000000 5 C 2.806969 2.780823 2.805738 1.381124 0.000000 6 C 2.147283 2.806860 3.228231 2.412469 1.381156 7 H 1.073847 2.127695 3.376025 4.107822 3.409402 8 H 2.106360 1.076455 2.106584 3.337934 3.139604 9 H 3.339453 3.139899 3.339422 2.106447 1.076438 10 H 2.422235 3.255621 3.468999 2.708674 2.121074 11 H 2.576027 3.410437 4.107825 3.376212 2.127824 12 H 1.074172 2.121255 2.708908 3.472121 3.256738 13 H 3.376470 2.128132 1.073844 2.577744 3.413820 14 H 2.705947 2.119630 1.074098 2.419814 3.253392 15 H 3.470289 3.254602 2.419608 1.074082 2.119615 16 H 4.110890 3.412530 2.577994 1.073856 2.127953 6 7 8 9 10 6 C 0.000000 7 H 2.575961 0.000000 8 H 3.340057 2.424767 0.000000 9 H 2.106278 3.722661 3.128320 0.000000 10 H 1.074166 2.980235 4.020078 3.048885 0.000000 11 H 1.073851 2.553271 3.725127 2.424952 1.809406 12 H 2.422023 1.809441 3.049030 4.020368 2.194807 13 H 4.110860 4.247326 2.426677 3.729776 4.445681 14 H 3.466929 3.760286 3.048181 4.018534 3.368688 15 H 2.706745 4.444203 4.018409 3.047947 2.560842 16 H 3.376451 4.956872 3.726339 2.426091 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.978942 0.000000 13 H 4.958388 3.762345 0.000000 14 H 4.441453 2.560355 1.808771 0.000000 15 H 3.760842 3.374539 2.979904 2.192051 0.000000 16 H 4.247292 4.448272 2.560828 2.981676 1.808771 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 -1.075383 1.204960 -0.178065 2 6 0 -1.390339 -0.002101 0.414668 3 6 0 -1.070732 -1.207358 -0.179360 4 6 0 1.073986 -1.205159 -0.177717 5 6 0 1.390481 0.001799 0.414386 6 6 0 1.071898 1.207308 -0.179621 7 1 0 -1.278962 2.121474 0.343188 8 1 0 -1.563810 -0.002839 1.477053 9 1 0 1.564505 0.002953 1.476663 10 1 0 1.094923 1.281733 -1.250958 11 1 0 1.274304 2.125138 0.339778 12 1 0 -1.099883 1.281149 -1.249251 13 1 0 -1.278093 -2.125847 0.336895 14 1 0 -1.093615 -1.279197 -1.250809 15 1 0 1.098435 -1.279106 -1.248972 16 1 0 1.282729 -2.122146 0.340673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351016 3.7478702 2.3765077 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 228.7270768088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000032 -0.000900 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602793246 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000105397 -0.000205646 0.000544824 2 6 0.000339757 0.000469539 0.000157159 3 6 0.000418045 -0.000392651 0.000335470 4 6 -0.000376246 -0.000199055 -0.000573668 5 6 -0.000067047 0.000663630 -0.000118161 6 6 -0.000505872 -0.000138419 0.000089615 7 1 0.000031155 0.000106415 -0.000142003 8 1 -0.000060253 0.000043887 -0.000235192 9 1 0.000207073 -0.000028442 0.000073165 10 1 0.000049379 -0.000069682 0.000082490 11 1 0.000131209 0.000062545 -0.000014756 12 1 -0.000112630 -0.000048318 -0.000058668 13 1 0.000097118 -0.000110227 0.000152664 14 1 -0.000088854 -0.000020436 -0.000215362 15 1 0.000177503 -0.000096485 0.000036924 16 1 -0.000134939 -0.000036654 -0.000114498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663630 RMS 0.000240453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608842 RMS 0.000126268 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07955 0.00589 0.01393 0.01843 0.02036 Eigenvalues --- 0.02103 0.04128 0.05056 0.05313 0.05671 Eigenvalues --- 0.06306 0.06465 0.06640 0.06848 0.07218 Eigenvalues --- 0.07874 0.08141 0.08285 0.08579 0.08708 Eigenvalues --- 0.09936 0.10201 0.14866 0.15000 0.15269 Eigenvalues --- 0.15892 0.19248 0.25567 0.36029 0.36030 Eigenvalues --- 0.36031 0.36055 0.36058 0.36059 0.36072 Eigenvalues --- 0.36129 0.36369 0.36764 0.39463 0.41354 Eigenvalues --- 0.42047 0.481961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.61275 -0.50176 -0.15380 -0.15238 0.13988 R5 D5 D38 D6 D41 1 0.13676 -0.12328 0.12292 -0.12092 0.12002 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06013 -0.15238 0.00039 -0.07955 2 R2 -0.62754 0.61275 0.00000 0.00589 3 R3 0.00422 -0.00239 0.00003 0.01393 4 R4 0.00357 -0.00985 0.00030 0.01843 5 R5 -0.05784 0.13676 0.00012 0.02036 6 R6 0.00003 -0.00826 0.00000 0.02103 7 R7 0.54803 -0.50176 -0.00002 0.04128 8 R8 -0.00341 0.00430 -0.00043 0.05056 9 R9 -0.00277 0.00428 -0.00001 0.05313 10 R10 -0.05582 0.13988 -0.00013 0.05671 11 R11 -0.00277 0.00477 0.00002 0.06306 12 R12 -0.00342 0.00403 0.00000 0.06465 13 R13 0.06254 -0.15380 -0.00002 0.06640 14 R14 0.00003 -0.00633 -0.00011 0.06848 15 R15 0.00357 -0.00873 -0.00006 0.07218 16 R16 0.00422 -0.00240 0.00002 0.07874 17 A1 0.08863 -0.10011 0.00004 0.08141 18 A2 -0.03781 0.04715 -0.00001 0.08285 19 A3 -0.02106 0.03901 -0.00012 0.08579 20 A4 0.03672 0.00118 0.00002 0.08708 21 A5 0.02455 -0.11671 0.00007 0.09936 22 A6 -0.01739 0.02147 -0.00005 0.10201 23 A7 0.00019 0.04887 -0.00031 0.14866 24 A8 -0.00699 -0.01419 -0.00007 0.15000 25 A9 0.01099 -0.03149 -0.00052 0.15269 26 A10 -0.11422 0.08717 0.00001 0.15892 27 A11 0.04335 -0.03927 -0.00002 0.19248 28 A12 0.01744 -0.03108 0.00013 0.25567 29 A13 -0.03929 0.01442 -0.00005 0.36029 30 A14 0.00480 0.06293 0.00000 0.36030 31 A15 0.01674 -0.01337 0.00013 0.36031 32 A16 -0.13958 0.09531 0.00001 0.36055 33 A17 0.01316 0.05980 0.00001 0.36058 34 A18 -0.03164 0.01343 -0.00001 0.36059 35 A19 0.01846 -0.02939 -0.00005 0.36072 36 A20 0.04625 -0.04272 -0.00006 0.36129 37 A21 0.01835 -0.01380 0.00001 0.36369 38 A22 0.00581 0.04646 -0.00014 0.36764 39 A23 0.00832 -0.02796 0.00002 0.39463 40 A24 -0.00946 -0.01538 -0.00041 0.41354 41 A25 0.09899 -0.10344 -0.00052 0.42047 42 A26 0.02950 -0.11728 0.00020 0.48196 43 A27 0.02208 0.00625 0.000001000.00000 44 A28 -0.02334 0.04041 0.000001000.00000 45 A29 -0.03502 0.04567 0.000001000.00000 46 A30 -0.01860 0.02118 0.000001000.00000 47 D1 -0.08296 0.06267 0.000001000.00000 48 D2 -0.06805 0.06502 0.000001000.00000 49 D3 -0.17278 0.10904 0.000001000.00000 50 D4 -0.15788 0.11139 0.000001000.00000 51 D5 -0.00759 -0.12328 0.000001000.00000 52 D6 0.00731 -0.12092 0.000001000.00000 53 D7 0.00289 -0.00345 0.000001000.00000 54 D8 0.00316 -0.01177 0.000001000.00000 55 D9 -0.00671 -0.01561 0.000001000.00000 56 D10 0.01142 0.00955 0.000001000.00000 57 D11 0.01169 0.00123 0.000001000.00000 58 D12 0.00181 -0.00261 0.000001000.00000 59 D13 0.00336 0.00557 0.000001000.00000 60 D14 0.00364 -0.00275 0.000001000.00000 61 D15 -0.00624 -0.00658 0.000001000.00000 62 D16 -0.02365 0.03545 0.000001000.00000 63 D17 -0.13232 0.09605 0.000001000.00000 64 D18 0.03292 -0.08100 0.000001000.00000 65 D19 -0.03490 0.02957 0.000001000.00000 66 D20 -0.14357 0.09018 0.000001000.00000 67 D21 0.02167 -0.08688 0.000001000.00000 68 D22 0.00130 -0.00307 0.000001000.00000 69 D23 0.00101 -0.00510 0.000001000.00000 70 D24 -0.01709 -0.00625 0.000001000.00000 71 D25 0.01588 -0.00081 0.000001000.00000 72 D26 0.01558 -0.00283 0.000001000.00000 73 D27 -0.00252 -0.00399 0.000001000.00000 74 D28 0.00226 -0.00323 0.000001000.00000 75 D29 0.00197 -0.00526 0.000001000.00000 76 D30 -0.01613 -0.00641 0.000001000.00000 77 D31 0.02204 -0.03172 0.000001000.00000 78 D32 0.03412 -0.02626 0.000001000.00000 79 D33 -0.03938 0.08642 0.000001000.00000 80 D34 -0.02730 0.09188 0.000001000.00000 81 D35 0.13764 -0.09516 0.000001000.00000 82 D36 0.14971 -0.08970 0.000001000.00000 83 D37 0.09440 -0.06518 0.000001000.00000 84 D38 0.00774 0.12292 0.000001000.00000 85 D39 0.17461 -0.10829 0.000001000.00000 86 D40 0.07871 -0.06808 0.000001000.00000 87 D41 -0.00795 0.12002 0.000001000.00000 88 D42 0.15893 -0.11118 0.000001000.00000 RFO step: Lambda0=1.921606320D-06 Lambda=-1.36306589D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146018 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60996 -0.00025 0.00000 0.00052 0.00052 2.61049 R2 4.05778 -0.00016 0.00000 -0.00860 -0.00860 4.04918 R3 2.02928 0.00002 0.00000 0.00015 0.00015 2.02943 R4 2.02989 -0.00005 0.00000 0.00012 0.00012 2.03001 R5 2.61005 0.00040 0.00000 0.00003 0.00003 2.61008 R6 2.03420 -0.00009 0.00000 -0.00028 -0.00028 2.03392 R7 4.05293 -0.00061 0.00000 -0.00617 -0.00617 4.04677 R8 2.02927 0.00004 0.00000 0.00013 0.00013 2.02940 R9 2.02975 0.00009 0.00000 0.00020 0.00020 2.02995 R10 2.60995 0.00050 0.00000 0.00024 0.00024 2.61019 R11 2.02972 0.00010 0.00000 0.00022 0.00022 2.02994 R12 2.02929 0.00004 0.00000 0.00012 0.00012 2.02942 R13 2.61001 -0.00029 0.00000 0.00045 0.00045 2.61045 R14 2.03417 -0.00006 0.00000 -0.00024 -0.00024 2.03394 R15 2.02988 -0.00003 0.00000 0.00014 0.00014 2.03002 R16 2.02928 0.00002 0.00000 0.00015 0.00015 2.02943 A1 1.80216 -0.00006 0.00000 0.00146 0.00146 1.80362 A2 2.08790 0.00009 0.00000 0.00013 0.00012 2.08802 A3 2.07688 -0.00011 0.00000 -0.00191 -0.00192 2.07497 A4 1.76094 0.00007 0.00000 0.00227 0.00227 1.76321 A5 1.59281 0.00008 0.00000 0.00177 0.00178 1.59458 A6 2.00336 -0.00004 0.00000 -0.00105 -0.00105 2.00230 A7 2.12386 0.00018 0.00000 0.00032 0.00032 2.12418 A8 2.04981 -0.00010 0.00000 -0.00005 -0.00005 2.04975 A9 2.05010 -0.00006 0.00000 0.00008 0.00008 2.05017 A10 1.80306 -0.00004 0.00000 0.00083 0.00083 1.80389 A11 2.08855 0.00007 0.00000 -0.00006 -0.00006 2.08849 A12 2.07426 -0.00002 0.00000 -0.00011 -0.00012 2.07414 A13 1.76564 -0.00010 0.00000 0.00000 0.00000 1.76563 A14 1.59294 0.00012 0.00000 0.00038 0.00038 1.59332 A15 2.00231 -0.00003 0.00000 -0.00047 -0.00047 2.00185 A16 1.80327 -0.00004 0.00000 0.00085 0.00085 1.80412 A17 1.59273 0.00011 0.00000 0.00037 0.00037 1.59310 A18 1.76591 -0.00010 0.00000 -0.00001 -0.00001 1.76590 A19 2.07434 0.00000 0.00000 0.00012 0.00012 2.07446 A20 2.08833 0.00005 0.00000 -0.00024 -0.00024 2.08809 A21 2.00232 -0.00004 0.00000 -0.00052 -0.00052 2.00180 A22 2.12412 0.00016 0.00000 0.00029 0.00029 2.12441 A23 2.04998 -0.00005 0.00000 0.00014 0.00014 2.05012 A24 2.04967 -0.00009 0.00000 -0.00013 -0.00013 2.04953 A25 1.80225 -0.00007 0.00000 0.00112 0.00112 1.80338 A26 1.59303 0.00007 0.00000 0.00188 0.00189 1.59492 A27 1.76101 0.00007 0.00000 0.00217 0.00216 1.76318 A28 2.07656 -0.00009 0.00000 -0.00170 -0.00171 2.07485 A29 2.08807 0.00009 0.00000 0.00004 0.00003 2.08811 A30 2.00330 -0.00003 0.00000 -0.00098 -0.00099 2.00231 D1 -1.13289 -0.00001 0.00000 0.00232 0.00232 -1.13057 D2 1.63588 0.00005 0.00000 0.00337 0.00337 1.63925 D3 -3.06913 -0.00010 0.00000 -0.00158 -0.00158 -3.07071 D4 -0.30036 -0.00004 0.00000 -0.00053 -0.00053 -0.30089 D5 0.59498 0.00002 0.00000 0.00467 0.00467 0.59965 D6 -2.91945 0.00008 0.00000 0.00573 0.00573 -2.91372 D7 -0.00144 -0.00001 0.00000 0.00006 0.00006 -0.00138 D8 2.09656 -0.00009 0.00000 -0.00099 -0.00099 2.09557 D9 -2.16997 -0.00011 0.00000 -0.00132 -0.00132 -2.17130 D10 2.16684 0.00010 0.00000 0.00172 0.00172 2.16856 D11 -2.01835 0.00002 0.00000 0.00067 0.00067 -2.01768 D12 -0.00169 0.00000 0.00000 0.00034 0.00034 -0.00136 D13 -2.09969 0.00009 0.00000 0.00131 0.00131 -2.09838 D14 -0.00170 0.00001 0.00000 0.00026 0.00026 -0.00144 D15 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D16 1.13505 0.00000 0.00000 -0.00279 -0.00279 1.13226 D17 3.07806 -0.00012 0.00000 -0.00223 -0.00223 3.07583 D18 -0.59265 -0.00011 0.00000 -0.00370 -0.00370 -0.59635 D19 -1.63366 -0.00005 0.00000 -0.00382 -0.00382 -1.63747 D20 0.30936 -0.00017 0.00000 -0.00326 -0.00326 0.30610 D21 2.92184 -0.00015 0.00000 -0.00473 -0.00473 2.91710 D22 -0.00196 0.00001 0.00000 0.00023 0.00023 -0.00172 D23 -2.09772 -0.00001 0.00000 -0.00013 -0.00013 -2.09785 D24 2.16932 0.00002 0.00000 0.00031 0.00031 2.16963 D25 -2.17328 0.00000 0.00000 -0.00003 -0.00003 -2.17331 D26 2.01415 -0.00002 0.00000 -0.00040 -0.00040 2.01375 D27 -0.00200 0.00000 0.00000 0.00005 0.00005 -0.00196 D28 2.09375 0.00002 0.00000 0.00036 0.00036 2.09411 D29 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00202 D30 -2.01817 0.00002 0.00000 0.00044 0.00044 -2.01773 D31 -1.13275 -0.00003 0.00000 0.00224 0.00224 -1.13051 D32 1.63593 0.00002 0.00000 0.00310 0.00310 1.63904 D33 0.59484 0.00007 0.00000 0.00322 0.00322 0.59807 D34 -2.91966 0.00013 0.00000 0.00409 0.00409 -2.91557 D35 -3.07615 0.00009 0.00000 0.00176 0.00176 -3.07439 D36 -0.30747 0.00014 0.00000 0.00263 0.00263 -0.30484 D37 1.13395 0.00000 0.00000 -0.00225 -0.00225 1.13169 D38 -0.59413 -0.00002 0.00000 -0.00461 -0.00461 -0.59874 D39 3.07042 0.00007 0.00000 0.00124 0.00124 3.07166 D40 -1.63480 -0.00006 0.00000 -0.00318 -0.00318 -1.63798 D41 2.92031 -0.00008 0.00000 -0.00553 -0.00553 2.91478 D42 0.30167 0.00002 0.00000 0.00032 0.00032 0.30199 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.006102 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-5.857634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590019 2.585527 -0.177406 2 6 0 -1.335075 1.423033 -0.219770 3 6 0 -0.787290 0.224395 -0.633172 4 6 0 0.686002 -0.188983 0.864949 5 6 0 0.579014 0.887552 1.723719 6 6 0 0.886262 2.172296 1.319639 7 1 0 -1.030411 3.484649 0.211127 8 1 0 -2.222119 1.379961 0.388285 9 1 0 -0.063701 0.777470 2.580018 10 1 0 1.681699 2.317494 0.612399 11 1 0 0.729777 2.993000 1.994385 12 1 0 0.170016 2.742151 -0.920235 13 1 0 -1.378753 -0.671184 -0.595831 14 1 0 -0.037386 0.235277 -1.402225 15 1 0 1.468741 -0.189525 0.129271 16 1 0 0.379630 -1.163985 1.194817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381410 0.000000 3 C 2.412795 1.381196 0.000000 4 C 3.226862 2.803562 2.141456 0.000000 5 C 2.804288 2.779860 2.803836 1.381253 0.000000 6 C 2.142734 2.804552 3.226230 2.412982 1.381393 7 H 1.073929 2.128086 3.376567 4.107204 3.409266 8 H 2.106452 1.076305 2.106523 3.338556 3.142005 9 H 3.339082 3.141967 3.339770 2.106549 1.076313 10 H 2.419987 3.254764 3.468201 2.708805 2.120302 11 H 2.573825 3.410409 4.107398 3.376768 2.128122 12 H 1.074235 2.120383 2.708862 3.470544 3.255351 13 H 3.376884 2.128162 1.073911 2.574803 3.412158 14 H 2.707261 2.119661 1.074206 2.417306 3.252220 15 H 3.468927 3.253238 2.417090 1.074199 2.119899 16 H 4.108777 3.410855 2.575042 1.073920 2.127979 6 7 8 9 10 6 C 0.000000 7 H 2.573850 0.000000 8 H 3.340246 2.425131 0.000000 9 H 2.106305 3.724915 3.134559 0.000000 10 H 1.074240 2.979733 4.021068 3.047888 0.000000 11 H 1.073930 2.553427 3.727619 2.425108 1.808964 12 H 2.419666 1.808952 3.047966 4.020743 2.194194 13 H 4.109099 4.247760 2.426303 3.730145 4.445040 14 H 3.466081 3.761306 3.047833 4.019071 3.368916 15 H 2.708220 4.444324 4.019057 3.047887 2.562012 16 H 3.376836 4.956375 3.727097 2.425814 3.762352 11 12 13 14 15 11 H 0.000000 12 H 2.978468 0.000000 13 H 4.957960 3.762284 0.000000 14 H 4.441907 2.561201 1.808648 0.000000 15 H 3.762072 3.373852 2.977582 2.189603 0.000000 16 H 4.247639 4.446941 2.557574 2.979340 1.808625 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 -1.071876 1.206171 -0.177746 2 6 0 -1.389908 -0.000871 0.414028 3 6 0 -1.070256 -1.206623 -0.179005 4 6 0 1.071199 -1.206268 -0.177520 5 6 0 1.389951 0.000592 0.413873 6 6 0 1.070857 1.206714 -0.179167 7 1 0 -1.277125 2.123018 0.342436 8 1 0 -1.567221 -0.001361 1.475627 9 1 0 1.567337 0.001634 1.475467 10 1 0 1.096037 1.280820 -1.250552 11 1 0 1.276299 2.124375 0.339502 12 1 0 -1.098156 1.281807 -1.248992 13 1 0 -1.278380 -2.124740 0.337745 14 1 0 -1.093694 -1.279389 -1.250487 15 1 0 1.095908 -1.281192 -1.248818 16 1 0 1.279192 -2.123263 0.341291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347115 3.7549920 2.3786450 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 228.7925656980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000019 0.000457 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800579 A.U. after 10 cycles NFock= 10 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 0.000023001 -0.000156111 0.000182091 2 6 -0.000006077 0.000332241 -0.000010389 3 6 0.000196696 -0.000143909 0.000013131 4 6 -0.000040826 -0.000070336 -0.000207290 5 6 0.000077171 0.000296547 0.000090561 6 6 -0.000188856 -0.000127106 -0.000052991 7 1 0.000012950 0.000016484 -0.000065005 8 1 -0.000051093 -0.000024523 0.000000079 9 1 -0.000011987 -0.000044702 0.000038385 10 1 -0.000024724 0.000013741 0.000001891 11 1 0.000046258 0.000001889 -0.000019894 12 1 -0.000001228 -0.000002850 0.000028440 13 1 0.000059310 -0.000040873 0.000115524 14 1 -0.000087421 -0.000011045 -0.000112551 15 1 0.000090956 -0.000039333 0.000070283 16 1 -0.000094131 -0.000000115 -0.000072266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332241 RMS 0.000103876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203576 RMS 0.000051353 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07752 0.00601 0.01375 0.01635 0.01871 Eigenvalues --- 0.02088 0.04130 0.04246 0.05315 0.05662 Eigenvalues --- 0.06302 0.06469 0.06649 0.06833 0.07282 Eigenvalues --- 0.07873 0.08153 0.08287 0.08535 0.08709 Eigenvalues --- 0.09861 0.10241 0.14875 0.15009 0.15258 Eigenvalues --- 0.15909 0.19258 0.25610 0.36030 0.36030 Eigenvalues --- 0.36033 0.36055 0.36058 0.36058 0.36069 Eigenvalues --- 0.36133 0.36369 0.36767 0.39455 0.41223 Eigenvalues --- 0.41948 0.482991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.59684 -0.51106 -0.15697 -0.15582 0.14255 R5 D6 A26 D41 A5 1 0.14127 -0.11865 -0.11767 0.11751 -0.11744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06014 -0.15582 0.00011 -0.07752 2 R2 -0.62699 0.59684 0.00001 0.00601 3 R3 0.00422 -0.00326 0.00000 0.01375 4 R4 0.00357 -0.00997 -0.00016 0.01635 5 R5 -0.05781 0.14127 0.00005 0.01871 6 R6 0.00004 -0.00511 0.00000 0.02088 7 R7 0.54858 -0.51106 0.00001 0.04130 8 R8 -0.00342 0.00441 -0.00019 0.04246 9 R9 -0.00278 0.00504 0.00000 0.05315 10 R10 -0.05581 0.14255 0.00003 0.05662 11 R11 -0.00277 0.00535 0.00000 0.06302 12 R12 -0.00342 0.00419 0.00000 0.06469 13 R13 0.06254 -0.15697 0.00000 0.06649 14 R14 0.00004 -0.00340 0.00000 0.06833 15 R15 0.00357 -0.00887 0.00002 0.07282 16 R16 0.00422 -0.00332 0.00000 0.07873 17 A1 0.08847 -0.09409 0.00001 0.08153 18 A2 -0.03821 0.04495 0.00000 0.08287 19 A3 -0.02130 0.04103 0.00004 0.08535 20 A4 0.03669 0.00436 0.00000 0.08709 21 A5 0.02471 -0.11744 0.00012 0.09861 22 A6 -0.01762 0.01842 0.00003 0.10241 23 A7 0.00025 0.04179 -0.00005 0.14875 24 A8 -0.00699 -0.01052 0.00001 0.15009 25 A9 0.01096 -0.03118 -0.00010 0.15258 26 A10 -0.11438 0.09240 0.00000 0.15909 27 A11 0.04344 -0.04158 -0.00002 0.19258 28 A12 0.01753 -0.03295 -0.00007 0.25610 29 A13 -0.03932 0.00872 0.00001 0.36030 30 A14 0.00495 0.07785 0.00000 0.36030 31 A15 0.01681 -0.01659 0.00003 0.36033 32 A16 -0.13972 0.09940 0.00001 0.36055 33 A17 0.01331 0.07452 0.00001 0.36058 34 A18 -0.03169 0.00828 0.00000 0.36058 35 A19 0.01854 -0.03134 -0.00003 0.36069 36 A20 0.04635 -0.04478 -0.00002 0.36133 37 A21 0.01842 -0.01679 0.00000 0.36369 38 A22 0.00581 0.03955 0.00005 0.36767 39 A23 0.00831 -0.02894 0.00006 0.39455 40 A24 -0.00943 -0.01064 -0.00026 0.41223 41 A25 0.09882 -0.09610 -0.00018 0.41948 42 A26 0.02964 -0.11767 0.00008 0.48299 43 A27 0.02208 0.00763 0.000001000.00000 44 A28 -0.02360 0.04203 0.000001000.00000 45 A29 -0.03538 0.04385 0.000001000.00000 46 A30 -0.01880 0.01809 0.000001000.00000 47 D1 -0.08326 0.07044 0.000001000.00000 48 D2 -0.06825 0.06360 0.000001000.00000 49 D3 -0.17288 0.10972 0.000001000.00000 50 D4 -0.15787 0.10289 0.000001000.00000 51 D5 -0.00808 -0.11182 0.000001000.00000 52 D6 0.00693 -0.11865 0.000001000.00000 53 D7 0.00288 -0.00273 0.000001000.00000 54 D8 0.00320 -0.00876 0.000001000.00000 55 D9 -0.00670 -0.01604 0.000001000.00000 56 D10 0.01139 0.01121 0.000001000.00000 57 D11 0.01171 0.00517 0.000001000.00000 58 D12 0.00180 -0.00211 0.000001000.00000 59 D13 0.00331 0.00394 0.000001000.00000 60 D14 0.00363 -0.00209 0.000001000.00000 61 D15 -0.00627 -0.00938 0.000001000.00000 62 D16 -0.02317 0.02642 0.000001000.00000 63 D17 -0.13198 0.08250 0.000001000.00000 64 D18 0.03330 -0.11025 0.000001000.00000 65 D19 -0.03455 0.02907 0.000001000.00000 66 D20 -0.14336 0.08515 0.000001000.00000 67 D21 0.02192 -0.10761 0.000001000.00000 68 D22 0.00128 -0.00223 0.000001000.00000 69 D23 0.00101 -0.00730 0.000001000.00000 70 D24 -0.01718 -0.00816 0.000001000.00000 71 D25 0.01595 0.00284 0.000001000.00000 72 D26 0.01568 -0.00224 0.000001000.00000 73 D27 -0.00252 -0.00310 0.000001000.00000 74 D28 0.00224 0.00097 0.000001000.00000 75 D29 0.00197 -0.00410 0.000001000.00000 76 D30 -0.01622 -0.00496 0.000001000.00000 77 D31 0.02160 -0.02330 0.000001000.00000 78 D32 0.03381 -0.02627 0.000001000.00000 79 D33 -0.03974 0.11417 0.000001000.00000 80 D34 -0.02753 0.11119 0.000001000.00000 81 D35 0.13730 -0.08219 0.000001000.00000 82 D36 0.14951 -0.08516 0.000001000.00000 83 D37 0.09467 -0.07256 0.000001000.00000 84 D38 0.00822 0.11082 0.000001000.00000 85 D39 0.17473 -0.10971 0.000001000.00000 86 D40 0.07887 -0.06587 0.000001000.00000 87 D41 -0.00758 0.11751 0.000001000.00000 88 D42 0.15893 -0.10302 0.000001000.00000 RFO step: Lambda0=1.499463550D-07 Lambda=-3.22060373D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086711 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00012 0.00000 0.00017 0.00017 2.61066 R2 4.04918 -0.00009 0.00000 -0.00440 -0.00440 4.04478 R3 2.02943 -0.00002 0.00000 0.00000 0.00000 2.02943 R4 2.03001 -0.00002 0.00000 0.00002 0.00002 2.03004 R5 2.61008 0.00020 0.00000 0.00040 0.00040 2.61048 R6 2.03392 0.00004 0.00000 0.00014 0.00014 2.03406 R7 4.04677 -0.00013 0.00000 -0.00268 -0.00268 4.04409 R8 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R9 2.02995 0.00002 0.00000 0.00008 0.00008 2.03004 R10 2.61019 0.00018 0.00000 0.00031 0.00031 2.61050 R11 2.02994 0.00002 0.00000 0.00007 0.00007 2.03001 R12 2.02942 0.00000 0.00000 0.00004 0.00004 2.02946 R13 2.61045 -0.00013 0.00000 0.00017 0.00017 2.61062 R14 2.03394 0.00004 0.00000 0.00013 0.00013 2.03407 R15 2.03002 -0.00002 0.00000 0.00003 0.00003 2.03005 R16 2.02943 -0.00002 0.00000 -0.00001 -0.00001 2.02942 A1 1.80362 0.00001 0.00000 0.00096 0.00096 1.80458 A2 2.08802 0.00001 0.00000 -0.00011 -0.00012 2.08791 A3 2.07497 0.00000 0.00000 -0.00047 -0.00047 2.07450 A4 1.76321 0.00001 0.00000 0.00097 0.00097 1.76417 A5 1.59458 0.00000 0.00000 0.00034 0.00034 1.59492 A6 2.00230 -0.00002 0.00000 -0.00061 -0.00061 2.00169 A7 2.12418 -0.00004 0.00000 -0.00043 -0.00043 2.12375 A8 2.04975 0.00002 0.00000 0.00016 0.00016 2.04992 A9 2.05017 0.00001 0.00000 -0.00012 -0.00012 2.05005 A10 1.80389 0.00000 0.00000 0.00068 0.00068 1.80457 A11 2.08849 0.00003 0.00000 -0.00038 -0.00038 2.08812 A12 2.07414 -0.00002 0.00000 0.00012 0.00012 2.07426 A13 1.76563 -0.00008 0.00000 -0.00103 -0.00102 1.76461 A14 1.59332 0.00008 0.00000 0.00159 0.00159 1.59491 A15 2.00185 -0.00001 0.00000 -0.00036 -0.00036 2.00149 A16 1.80412 -0.00001 0.00000 0.00059 0.00059 1.80471 A17 1.59310 0.00008 0.00000 0.00158 0.00158 1.59467 A18 1.76590 -0.00007 0.00000 -0.00098 -0.00098 1.76492 A19 2.07446 -0.00001 0.00000 0.00008 0.00008 2.07454 A20 2.08809 0.00003 0.00000 -0.00032 -0.00032 2.08777 A21 2.00180 -0.00001 0.00000 -0.00035 -0.00035 2.00146 A22 2.12441 -0.00004 0.00000 -0.00051 -0.00051 2.12391 A23 2.05012 0.00000 0.00000 -0.00019 -0.00019 2.04993 A24 2.04953 0.00003 0.00000 0.00030 0.00030 2.04984 A25 1.80338 0.00003 0.00000 0.00102 0.00102 1.80440 A26 1.59492 -0.00001 0.00000 0.00034 0.00034 1.59525 A27 1.76318 -0.00002 0.00000 0.00077 0.00077 1.76394 A28 2.07485 0.00000 0.00000 -0.00044 -0.00044 2.07441 A29 2.08811 0.00001 0.00000 -0.00008 -0.00008 2.08802 A30 2.00231 -0.00002 0.00000 -0.00060 -0.00060 2.00171 D1 -1.13057 -0.00001 0.00000 0.00126 0.00126 -1.12931 D2 1.63925 -0.00003 0.00000 0.00006 0.00006 1.63931 D3 -3.07071 -0.00003 0.00000 -0.00056 -0.00056 -3.07127 D4 -0.30089 -0.00005 0.00000 -0.00176 -0.00176 -0.30265 D5 0.59965 -0.00001 0.00000 0.00209 0.00208 0.60173 D6 -2.91372 -0.00003 0.00000 0.00089 0.00089 -2.91283 D7 -0.00138 0.00000 0.00000 0.00033 0.00032 -0.00105 D8 2.09557 0.00000 0.00000 0.00013 0.00013 2.09570 D9 -2.17130 -0.00002 0.00000 -0.00032 -0.00032 -2.17161 D10 2.16856 0.00002 0.00000 0.00099 0.00099 2.16955 D11 -2.01768 0.00002 0.00000 0.00079 0.00079 -2.01689 D12 -0.00136 0.00000 0.00000 0.00034 0.00034 -0.00101 D13 -2.09838 0.00000 0.00000 0.00055 0.00055 -2.09783 D14 -0.00144 0.00000 0.00000 0.00036 0.00036 -0.00108 D15 2.01488 -0.00001 0.00000 -0.00009 -0.00009 2.01479 D16 1.13226 0.00000 0.00000 -0.00180 -0.00180 1.13046 D17 3.07583 -0.00009 0.00000 -0.00277 -0.00277 3.07306 D18 -0.59635 -0.00009 0.00000 -0.00414 -0.00414 -0.60048 D19 -1.63747 0.00001 0.00000 -0.00066 -0.00066 -1.63813 D20 0.30610 -0.00008 0.00000 -0.00163 -0.00163 0.30446 D21 2.91710 -0.00008 0.00000 -0.00300 -0.00300 2.91411 D22 -0.00172 0.00001 0.00000 0.00047 0.00047 -0.00125 D23 -2.09785 0.00000 0.00000 -0.00017 -0.00017 -2.09802 D24 2.16963 0.00000 0.00000 -0.00006 -0.00006 2.16957 D25 -2.17331 0.00001 0.00000 0.00104 0.00104 -2.17226 D26 2.01375 0.00000 0.00000 0.00040 0.00040 2.01415 D27 -0.00196 0.00001 0.00000 0.00051 0.00051 -0.00144 D28 2.09411 0.00001 0.00000 0.00116 0.00117 2.09527 D29 -0.00202 0.00001 0.00000 0.00053 0.00053 -0.00149 D30 -2.01773 0.00001 0.00000 0.00064 0.00064 -2.01709 D31 -1.13051 -0.00001 0.00000 0.00127 0.00127 -1.12924 D32 1.63904 -0.00001 0.00000 0.00017 0.00017 1.63920 D33 0.59807 0.00008 0.00000 0.00352 0.00352 0.60159 D34 -2.91557 0.00007 0.00000 0.00242 0.00242 -2.91315 D35 -3.07439 0.00008 0.00000 0.00223 0.00223 -3.07216 D36 -0.30484 0.00007 0.00000 0.00112 0.00112 -0.30372 D37 1.13169 0.00002 0.00000 -0.00145 -0.00145 1.13025 D38 -0.59874 0.00001 0.00000 -0.00231 -0.00231 -0.60105 D39 3.07166 0.00002 0.00000 0.00019 0.00019 3.07185 D40 -1.63798 0.00003 0.00000 -0.00024 -0.00024 -1.63822 D41 2.91478 0.00002 0.00000 -0.00111 -0.00111 2.91367 D42 0.30199 0.00004 0.00000 0.00140 0.00140 0.30339 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003735 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-1.535508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589264 2.585355 -0.176475 2 6 0 -1.335052 1.423265 -0.220010 3 6 0 -0.786774 0.224353 -0.632668 4 6 0 0.685838 -0.188624 0.864207 5 6 0 0.579254 0.887551 1.723741 6 6 0 0.885167 2.172556 1.319180 7 1 0 -1.029965 3.484832 0.210881 8 1 0 -2.222573 1.380186 0.387479 9 1 0 -0.063075 0.776762 2.580328 10 1 0 1.680982 2.317931 0.612377 11 1 0 0.729330 2.993091 1.994273 12 1 0 0.170641 2.741920 -0.919470 13 1 0 -1.378003 -0.671345 -0.593855 14 1 0 -0.038309 0.234665 -1.403191 15 1 0 1.469561 -0.189836 0.129522 16 1 0 0.378631 -1.163532 1.193653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381502 0.000000 3 C 2.412768 1.381407 0.000000 4 C 3.225502 2.803161 2.140040 0.000000 5 C 2.803354 2.780239 2.803307 1.381417 0.000000 6 C 2.140405 2.803554 3.224995 2.412863 1.381481 7 H 1.073928 2.128098 3.376601 4.106714 3.409428 8 H 2.106698 1.076379 2.106696 3.338756 3.143011 9 H 3.338839 3.142894 3.339497 2.106635 1.076384 10 H 2.418227 3.254191 3.467424 2.708607 2.120123 11 H 2.572370 3.410144 4.106739 3.376722 2.128146 12 H 1.074248 2.120190 2.708697 3.469153 3.254568 13 H 3.376745 2.128144 1.073934 2.572626 3.410610 14 H 2.708159 2.119960 1.074249 2.417573 3.253513 15 H 3.469017 3.254248 2.417340 1.074237 2.120129 16 H 4.107094 3.409791 2.572905 1.073944 2.127953 6 7 8 9 10 6 C 0.000000 7 H 2.572572 0.000000 8 H 3.339755 2.425496 0.000000 9 H 2.106632 3.725963 3.136261 0.000000 10 H 1.074256 2.978606 4.020906 3.047912 0.000000 11 H 1.073924 2.552924 3.727866 2.425589 1.808624 12 H 2.417908 1.808609 3.047935 4.020579 2.192591 13 H 4.107239 4.247650 2.425921 3.728469 4.443890 14 H 3.466920 3.761940 3.047905 4.020312 3.370234 15 H 2.708819 4.444934 4.020369 3.047907 2.562566 16 H 3.376658 4.955529 3.726483 2.425430 3.762258 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.956546 3.762273 0.000000 14 H 4.443079 2.562025 1.808497 0.000000 15 H 3.762481 3.373837 2.977205 2.191594 0.000000 16 H 4.247528 4.445346 2.554054 2.978656 1.808476 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 -1.070787 1.206048 -0.177799 2 6 0 -1.390119 -0.000823 0.413839 3 6 0 -1.069439 -1.206719 -0.178837 4 6 0 1.070601 -1.206071 -0.177725 5 6 0 1.390119 0.000730 0.413757 6 6 0 1.069617 1.206791 -0.178852 7 1 0 -1.277230 2.123051 0.341631 8 1 0 -1.568165 -0.001326 1.475391 9 1 0 1.568095 0.001338 1.475325 10 1 0 1.095335 1.281030 -1.250232 11 1 0 1.275693 2.124499 0.339469 12 1 0 -1.097255 1.281425 -1.249073 13 1 0 -1.276271 -2.124598 0.338901 14 1 0 -1.094765 -1.280598 -1.250243 15 1 0 1.096829 -1.281536 -1.248988 16 1 0 1.277781 -2.123028 0.341526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350020 3.7575956 2.3796454 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 228.8185469433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000006 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802272 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000027971 -0.000050723 0.000009196 2 6 0.000039053 0.000104764 0.000043160 3 6 0.000012488 -0.000053216 -0.000037740 4 6 0.000026351 -0.000072788 -0.000028689 5 6 -0.000027516 0.000127249 0.000001156 6 6 -0.000018475 -0.000063090 0.000018966 7 1 0.000005759 0.000015607 -0.000008603 8 1 0.000020747 -0.000013666 0.000011282 9 1 -0.000011374 0.000000763 -0.000021093 10 1 -0.000023271 0.000002918 -0.000012182 11 1 0.000005272 0.000011365 0.000000300 12 1 0.000010964 -0.000012609 0.000019150 13 1 0.000015749 -0.000015217 0.000041951 14 1 -0.000004482 0.000004775 -0.000005902 15 1 0.000008590 0.000019234 0.000002048 16 1 -0.000031882 -0.000005368 -0.000033001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127249 RMS 0.000034980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068650 RMS 0.000019890 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07609 0.00578 0.01344 0.01762 0.01855 Eigenvalues --- 0.02087 0.03500 0.04136 0.05317 0.05626 Eigenvalues --- 0.06298 0.06470 0.06654 0.06889 0.07289 Eigenvalues --- 0.07875 0.08142 0.08288 0.08444 0.08708 Eigenvalues --- 0.09775 0.10294 0.14875 0.15002 0.15229 Eigenvalues --- 0.15922 0.19259 0.25544 0.36028 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36067 Eigenvalues --- 0.36144 0.36369 0.36752 0.39449 0.41048 Eigenvalues --- 0.41885 0.484331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58986 -0.51439 -0.15919 -0.15801 0.14671 R10 D6 D33 D18 D41 1 0.14616 -0.12197 0.12194 -0.12133 0.11966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06014 -0.15801 0.00004 -0.07609 2 R2 -0.62664 0.58986 0.00002 0.00578 3 R3 0.00422 -0.00378 -0.00001 0.01344 4 R4 0.00357 -0.01052 -0.00002 0.01762 5 R5 -0.05781 0.14671 0.00001 0.01855 6 R6 0.00004 -0.00272 0.00000 0.02087 7 R7 0.54892 -0.51439 -0.00006 0.03500 8 R8 -0.00341 0.00426 0.00000 0.04136 9 R9 -0.00278 0.00414 0.00000 0.05317 10 R10 -0.05579 0.14616 0.00000 0.05626 11 R11 -0.00277 0.00436 0.00000 0.06298 12 R12 -0.00342 0.00404 0.00000 0.06470 13 R13 0.06255 -0.15919 0.00000 0.06654 14 R14 0.00004 -0.00141 0.00001 0.06889 15 R15 0.00357 -0.00968 -0.00003 0.07289 16 R16 0.00422 -0.00388 0.00000 0.07875 17 A1 0.08832 -0.09324 0.00000 0.08142 18 A2 -0.03838 0.04456 0.00000 0.08288 19 A3 -0.02140 0.04339 0.00002 0.08444 20 A4 0.03669 0.00461 0.00000 0.08708 21 A5 0.02484 -0.11737 0.00003 0.09775 22 A6 -0.01769 0.01631 -0.00001 0.10294 23 A7 0.00032 0.03725 -0.00006 0.14875 24 A8 -0.00698 -0.00713 0.00000 0.15002 25 A9 0.01095 -0.03134 -0.00009 0.15229 26 A10 -0.11452 0.09342 0.00000 0.15922 27 A11 0.04344 -0.04013 -0.00001 0.19259 28 A12 0.01769 -0.03453 -0.00001 0.25544 29 A13 -0.03933 -0.00045 0.00001 0.36028 30 A14 0.00502 0.08598 0.00000 0.36030 31 A15 0.01689 -0.01660 0.00001 0.36030 32 A16 -0.13984 0.09914 0.00000 0.36055 33 A17 0.01338 0.08275 0.00000 0.36058 34 A18 -0.03170 -0.00047 0.00000 0.36058 35 A19 0.01871 -0.03371 0.00001 0.36067 36 A20 0.04635 -0.04238 -0.00001 0.36144 37 A21 0.01849 -0.01658 0.00000 0.36369 38 A22 0.00585 0.03452 -0.00001 0.36752 39 A23 0.00832 -0.02943 0.00001 0.39449 40 A24 -0.00941 -0.00617 -0.00010 0.41048 41 A25 0.09866 -0.09338 -0.00007 0.41885 42 A26 0.02976 -0.11847 0.00001 0.48433 43 A27 0.02210 0.00638 0.000001000.00000 44 A28 -0.02373 0.04434 0.000001000.00000 45 A29 -0.03552 0.04355 0.000001000.00000 46 A30 -0.01887 0.01611 0.000001000.00000 47 D1 -0.08353 0.06956 0.000001000.00000 48 D2 -0.06835 0.05884 0.000001000.00000 49 D3 -0.17301 0.10811 0.000001000.00000 50 D4 -0.15782 0.09739 0.000001000.00000 51 D5 -0.00837 -0.11125 0.000001000.00000 52 D6 0.00681 -0.12197 0.000001000.00000 53 D7 0.00287 -0.00100 0.000001000.00000 54 D8 0.00320 -0.00464 0.000001000.00000 55 D9 -0.00671 -0.01440 0.000001000.00000 56 D10 0.01137 0.01280 0.000001000.00000 57 D11 0.01169 0.00915 0.000001000.00000 58 D12 0.00179 -0.00061 0.000001000.00000 59 D13 0.00330 0.00327 0.000001000.00000 60 D14 0.00362 -0.00037 0.000001000.00000 61 D15 -0.00628 -0.01013 0.000001000.00000 62 D16 -0.02287 0.02516 0.000001000.00000 63 D17 -0.13169 0.07117 0.000001000.00000 64 D18 0.03363 -0.12133 0.000001000.00000 65 D19 -0.03440 0.03096 0.000001000.00000 66 D20 -0.14323 0.07696 0.000001000.00000 67 D21 0.02209 -0.11553 0.000001000.00000 68 D22 0.00124 0.00045 0.000001000.00000 69 D23 0.00110 -0.00485 0.000001000.00000 70 D24 -0.01714 -0.00674 0.000001000.00000 71 D25 0.01585 0.00747 0.000001000.00000 72 D26 0.01571 0.00217 0.000001000.00000 73 D27 -0.00253 0.00028 0.000001000.00000 74 D28 0.00210 0.00488 0.000001000.00000 75 D29 0.00195 -0.00042 0.000001000.00000 76 D30 -0.01628 -0.00231 0.000001000.00000 77 D31 0.02132 -0.02445 0.000001000.00000 78 D32 0.03369 -0.02961 0.000001000.00000 79 D33 -0.04004 0.12194 0.000001000.00000 80 D34 -0.02768 0.11678 0.000001000.00000 81 D35 0.13703 -0.07335 0.000001000.00000 82 D36 0.14939 -0.07851 0.000001000.00000 83 D37 0.09494 -0.07212 0.000001000.00000 84 D38 0.00853 0.10977 0.000001000.00000 85 D39 0.17488 -0.10905 0.000001000.00000 86 D40 0.07897 -0.06222 0.000001000.00000 87 D41 -0.00745 0.11966 0.000001000.00000 88 D42 0.15891 -0.09916 0.000001000.00000 RFO step: Lambda0=2.053060960D-08 Lambda=-3.22575966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046817 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00006 0.00000 -0.00001 -0.00001 2.61065 R2 4.04478 -0.00004 0.00000 -0.00093 -0.00093 4.04385 R3 2.02943 0.00001 0.00000 0.00003 0.00003 2.02946 R4 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R5 2.61048 0.00005 0.00000 0.00004 0.00004 2.61052 R6 2.03406 -0.00001 0.00000 -0.00005 -0.00005 2.03401 R7 4.04409 -0.00006 0.00000 -0.00024 -0.00024 4.04385 R8 2.02944 0.00001 0.00000 0.00002 0.00002 2.02946 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61050 0.00007 0.00000 0.00007 0.00007 2.61057 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 R13 2.61062 -0.00006 0.00000 -0.00002 -0.00002 2.61060 R14 2.03407 -0.00001 0.00000 -0.00005 -0.00005 2.03402 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 A1 1.80458 -0.00001 0.00000 -0.00002 -0.00002 1.80457 A2 2.08791 0.00001 0.00000 0.00012 0.00012 2.08803 A3 2.07450 0.00000 0.00000 -0.00010 -0.00010 2.07440 A4 1.76417 -0.00001 0.00000 0.00002 0.00002 1.76420 A5 1.59492 0.00000 0.00000 0.00002 0.00002 1.59494 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12375 0.00002 0.00000 0.00018 0.00018 2.12393 A8 2.04992 0.00000 0.00000 -0.00014 -0.00014 2.04978 A9 2.05005 -0.00001 0.00000 -0.00022 -0.00022 2.04983 A10 1.80457 -0.00001 0.00000 -0.00009 -0.00009 1.80448 A11 2.08812 0.00002 0.00000 0.00003 0.00003 2.08814 A12 2.07426 -0.00001 0.00000 0.00007 0.00007 2.07433 A13 1.76461 -0.00003 0.00000 -0.00046 -0.00046 1.76415 A14 1.59491 0.00002 0.00000 0.00024 0.00024 1.59515 A15 2.00149 0.00000 0.00000 0.00007 0.00007 2.00156 A16 1.80471 -0.00002 0.00000 -0.00015 -0.00015 1.80455 A17 1.59467 0.00002 0.00000 0.00028 0.00028 1.59496 A18 1.76492 -0.00003 0.00000 -0.00053 -0.00053 1.76439 A19 2.07454 -0.00001 0.00000 -0.00006 -0.00006 2.07448 A20 2.08777 0.00002 0.00000 0.00020 0.00020 2.08797 A21 2.00146 0.00000 0.00000 0.00007 0.00007 2.00153 A22 2.12391 0.00001 0.00000 0.00007 0.00007 2.12398 A23 2.04993 -0.00001 0.00000 -0.00013 -0.00013 2.04980 A24 2.04984 -0.00001 0.00000 -0.00007 -0.00007 2.04977 A25 1.80440 -0.00001 0.00000 0.00006 0.00006 1.80446 A26 1.59525 0.00000 0.00000 -0.00010 -0.00010 1.59515 A27 1.76394 -0.00001 0.00000 0.00006 0.00006 1.76401 A28 2.07441 0.00000 0.00000 -0.00011 -0.00011 2.07430 A29 2.08802 0.00001 0.00000 0.00014 0.00014 2.08816 A30 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00166 D1 -1.12931 -0.00002 0.00000 -0.00026 -0.00026 -1.12957 D2 1.63931 -0.00002 0.00000 -0.00086 -0.00086 1.63846 D3 -3.07127 -0.00001 0.00000 -0.00034 -0.00034 -3.07161 D4 -0.30265 -0.00001 0.00000 -0.00093 -0.00093 -0.30358 D5 0.60173 -0.00002 0.00000 -0.00028 -0.00028 0.60145 D6 -2.91283 -0.00002 0.00000 -0.00088 -0.00088 -2.91371 D7 -0.00105 0.00000 0.00000 0.00044 0.00044 -0.00061 D8 2.09570 0.00000 0.00000 0.00031 0.00031 2.09601 D9 -2.17161 0.00000 0.00000 0.00024 0.00024 -2.17137 D10 2.16955 0.00001 0.00000 0.00058 0.00058 2.17013 D11 -2.01689 0.00001 0.00000 0.00045 0.00045 -2.01644 D12 -0.00101 0.00000 0.00000 0.00038 0.00038 -0.00063 D13 -2.09783 0.00000 0.00000 0.00055 0.00055 -2.09728 D14 -0.00108 0.00000 0.00000 0.00041 0.00041 -0.00067 D15 2.01479 0.00000 0.00000 0.00035 0.00035 2.01514 D16 1.13046 0.00002 0.00000 -0.00030 -0.00030 1.13016 D17 3.07306 -0.00002 0.00000 -0.00093 -0.00093 3.07213 D18 -0.60048 0.00000 0.00000 -0.00055 -0.00055 -0.60104 D19 -1.63813 0.00001 0.00000 0.00028 0.00028 -1.63786 D20 0.30446 -0.00003 0.00000 -0.00035 -0.00035 0.30411 D21 2.91411 0.00000 0.00000 0.00003 0.00003 2.91413 D22 -0.00125 0.00000 0.00000 0.00059 0.00059 -0.00066 D23 -2.09802 0.00001 0.00000 0.00060 0.00060 -2.09742 D24 2.16957 0.00001 0.00000 0.00052 0.00052 2.17009 D25 -2.17226 0.00000 0.00000 0.00079 0.00079 -2.17147 D26 2.01415 0.00001 0.00000 0.00080 0.00080 2.01495 D27 -0.00144 0.00001 0.00000 0.00072 0.00072 -0.00072 D28 2.09527 0.00000 0.00000 0.00072 0.00072 2.09599 D29 -0.00149 0.00001 0.00000 0.00073 0.00073 -0.00077 D30 -2.01709 0.00000 0.00000 0.00065 0.00065 -2.01644 D31 -1.12924 -0.00002 0.00000 -0.00030 -0.00030 -1.12955 D32 1.63920 -0.00002 0.00000 -0.00072 -0.00072 1.63848 D33 0.60159 -0.00001 0.00000 -0.00008 -0.00008 0.60151 D34 -2.91315 -0.00001 0.00000 -0.00049 -0.00049 -2.91364 D35 -3.07216 0.00002 0.00000 0.00037 0.00037 -3.07179 D36 -0.30372 0.00003 0.00000 -0.00004 -0.00004 -0.30376 D37 1.13025 0.00002 0.00000 -0.00012 -0.00012 1.13013 D38 -0.60105 0.00002 0.00000 0.00001 0.00001 -0.60104 D39 3.07185 0.00001 0.00000 0.00007 0.00007 3.07192 D40 -1.63822 0.00002 0.00000 0.00031 0.00031 -1.63791 D41 2.91367 0.00002 0.00000 0.00043 0.00043 2.91411 D42 0.30339 0.00000 0.00000 0.00049 0.00049 0.30388 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.510222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588923 2.585342 -0.176416 2 6 0 -1.334817 1.423327 -0.219928 3 6 0 -0.786869 0.224229 -0.632553 4 6 0 0.686008 -0.188550 0.863935 5 6 0 0.579090 0.887560 1.723569 6 6 0 0.884807 2.172681 1.319263 7 1 0 -1.029527 3.485017 0.210631 8 1 0 -2.221977 1.380270 0.388040 9 1 0 -0.063673 0.776587 2.579772 10 1 0 1.680710 2.318208 0.612617 11 1 0 0.728796 2.993178 1.994386 12 1 0 0.171128 2.741611 -0.919301 13 1 0 -1.378033 -0.671484 -0.592861 14 1 0 -0.038812 0.234180 -1.403470 15 1 0 1.469823 -0.189461 0.129345 16 1 0 0.378656 -1.163565 1.192943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412903 1.381428 0.000000 4 C 3.225252 2.802970 2.139913 0.000000 5 C 2.802973 2.779796 2.803062 1.381454 0.000000 6 C 2.139912 2.803100 3.224989 2.412935 1.381471 7 H 1.073943 2.128179 3.376771 4.106697 3.409312 8 H 2.106579 1.076352 2.106556 3.338270 3.142033 9 H 3.338271 3.142037 3.338733 2.106563 1.076356 10 H 2.417678 3.253820 3.467585 2.708584 2.120031 11 H 2.571983 3.409709 4.106717 3.376854 2.128234 12 H 1.074233 2.120110 2.708726 3.468555 3.254028 13 H 3.376839 2.128187 1.073943 2.572109 3.409809 14 H 2.708551 2.120017 1.074244 2.417682 3.253779 15 H 3.468639 3.254087 2.417496 1.074239 2.120125 16 H 4.106782 3.409429 2.572325 1.073949 2.128110 6 7 8 9 10 6 C 0.000000 7 H 2.572152 0.000000 8 H 3.338742 2.425566 0.000000 9 H 2.106556 3.725761 3.134708 0.000000 10 H 1.074239 2.977990 4.020090 3.047813 0.000000 11 H 1.073939 2.552526 3.726779 2.425688 1.808593 12 H 2.417476 1.808583 3.047842 4.019946 2.192004 13 H 4.106816 4.247771 2.425717 3.726935 4.443799 14 H 3.467583 3.762284 3.047825 4.020079 3.371133 15 H 2.708849 4.444676 4.019996 3.047860 2.562504 16 H 3.376786 4.955526 3.725890 2.425518 3.762296 11 12 13 14 15 11 H 0.000000 12 H 2.977223 0.000000 13 H 4.956039 3.762404 0.000000 14 H 4.443728 2.562364 1.808543 0.000000 15 H 3.762538 3.373048 2.977283 2.192025 0.000000 16 H 4.247755 4.444665 2.552880 2.978142 1.808526 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 -1.070240 1.206296 -0.178013 2 6 0 -1.389902 -0.000411 0.413768 3 6 0 -1.069673 -1.206607 -0.178591 4 6 0 1.070240 -1.206297 -0.177994 5 6 0 1.389893 0.000384 0.413747 6 6 0 1.069672 1.206639 -0.178596 7 1 0 -1.276653 2.123510 0.341088 8 1 0 -1.567349 -0.000689 1.475391 9 1 0 1.567359 0.000707 1.475373 10 1 0 1.095527 1.281013 -1.249945 11 1 0 1.275873 2.124276 0.339833 12 1 0 -1.096477 1.281378 -1.249297 13 1 0 -1.276040 -2.124261 0.339749 14 1 0 -1.095523 -1.280985 -1.249945 15 1 0 1.096501 -1.281491 -1.249276 16 1 0 1.276840 -2.123479 0.341101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346990 3.7587351 2.3800015 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 228.8286651062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000003 0.000114 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802443 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000002837 -0.000040071 -0.000012545 2 6 0.000004469 0.000038552 0.000042602 3 6 0.000006590 -0.000002213 -0.000029851 4 6 0.000030569 -0.000002855 0.000001469 5 6 -0.000032451 0.000029108 0.000009691 6 6 0.000001661 -0.000037261 -0.000014927 7 1 0.000001763 -0.000004345 -0.000004433 8 1 -0.000015497 -0.000003844 0.000008900 9 1 -0.000009849 -0.000003735 0.000011243 10 1 0.000006909 0.000008083 -0.000003888 11 1 0.000000899 -0.000009758 0.000002989 12 1 0.000003943 0.000002336 -0.000010065 13 1 0.000001434 0.000006218 0.000013396 14 1 0.000006455 0.000000119 -0.000001775 15 1 0.000006022 0.000011461 -0.000003634 16 1 -0.000010081 0.000008205 -0.000009171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042602 RMS 0.000015977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036058 RMS 0.000010219 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07498 0.00228 0.01386 0.01728 0.01997 Eigenvalues --- 0.02098 0.03131 0.04136 0.05318 0.05663 Eigenvalues --- 0.06298 0.06469 0.06657 0.06864 0.07385 Eigenvalues --- 0.07876 0.08145 0.08288 0.08471 0.08708 Eigenvalues --- 0.09716 0.10317 0.14827 0.15003 0.15179 Eigenvalues --- 0.15922 0.19257 0.25626 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36059 0.36072 Eigenvalues --- 0.36167 0.36369 0.36786 0.39441 0.40816 Eigenvalues --- 0.41843 0.485171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59072 -0.51066 -0.15472 -0.15359 0.14401 R10 D33 D18 D6 A26 1 0.14313 0.12514 -0.12415 -0.12412 -0.12142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06015 -0.15359 0.00000 -0.07498 2 R2 -0.62652 0.59072 0.00002 0.00228 3 R3 0.00422 -0.00376 0.00000 0.01386 4 R4 0.00358 -0.01044 0.00001 0.01728 5 R5 -0.05781 0.14401 -0.00001 0.01997 6 R6 0.00004 -0.00273 0.00000 0.02098 7 R7 0.54902 -0.51066 0.00002 0.03131 8 R8 -0.00341 0.00410 0.00000 0.04136 9 R9 -0.00277 0.00341 0.00000 0.05318 10 R10 -0.05579 0.14313 -0.00001 0.05663 11 R11 -0.00277 0.00348 0.00000 0.06298 12 R12 -0.00341 0.00400 0.00000 0.06469 13 R13 0.06256 -0.15472 -0.00001 0.06657 14 R14 0.00004 -0.00144 -0.00001 0.06864 15 R15 0.00358 -0.00960 0.00001 0.07385 16 R16 0.00423 -0.00385 0.00000 0.07876 17 A1 0.08827 -0.09181 -0.00001 0.08145 18 A2 -0.03840 0.04470 0.00000 0.08288 19 A3 -0.02139 0.04346 0.00000 0.08471 20 A4 0.03670 0.00487 0.00000 0.08708 21 A5 0.02489 -0.12098 0.00002 0.09716 22 A6 -0.01769 0.01700 0.00000 0.10317 23 A7 0.00036 0.03685 -0.00001 0.14827 24 A8 -0.00698 -0.00737 0.00000 0.15003 25 A9 0.01094 -0.03109 0.00000 0.15179 26 A10 -0.11457 0.09462 0.00000 0.15922 27 A11 0.04338 -0.04211 0.00000 0.19257 28 A12 0.01770 -0.03322 -0.00006 0.25626 29 A13 -0.03931 0.00190 0.00000 0.36025 30 A14 0.00507 0.08531 0.00000 0.36030 31 A15 0.01688 -0.01731 0.00000 0.36030 32 A16 -0.13988 0.10062 0.00000 0.36056 33 A17 0.01342 0.08197 0.00000 0.36058 34 A18 -0.03168 0.00230 0.00000 0.36059 35 A19 0.01870 -0.03231 0.00000 0.36072 36 A20 0.04628 -0.04472 0.00002 0.36167 37 A21 0.01848 -0.01729 0.00000 0.36369 38 A22 0.00583 0.03466 0.00003 0.36786 39 A23 0.00835 -0.02978 0.00001 0.39441 40 A24 -0.00938 -0.00649 -0.00004 0.40816 41 A25 0.09861 -0.09232 0.00000 0.41843 42 A26 0.02982 -0.12142 -0.00002 0.48517 43 A27 0.02210 0.00653 0.000001000.00000 44 A28 -0.02373 0.04409 0.000001000.00000 45 A29 -0.03553 0.04398 0.000001000.00000 46 A30 -0.01887 0.01674 0.000001000.00000 47 D1 -0.08361 0.07201 0.000001000.00000 48 D2 -0.06836 0.06010 0.000001000.00000 49 D3 -0.17307 0.10918 0.000001000.00000 50 D4 -0.15782 0.09728 0.000001000.00000 51 D5 -0.00843 -0.11222 0.000001000.00000 52 D6 0.00682 -0.12412 0.000001000.00000 53 D7 0.00288 -0.00077 0.000001000.00000 54 D8 0.00319 -0.00535 0.000001000.00000 55 D9 -0.00669 -0.01512 0.000001000.00000 56 D10 0.01135 0.01385 0.000001000.00000 57 D11 0.01166 0.00927 0.000001000.00000 58 D12 0.00178 -0.00050 0.000001000.00000 59 D13 0.00329 0.00423 0.000001000.00000 60 D14 0.00360 -0.00035 0.000001000.00000 61 D15 -0.00628 -0.01012 0.000001000.00000 62 D16 -0.02276 0.02272 0.000001000.00000 63 D17 -0.13160 0.07155 0.000001000.00000 64 D18 0.03372 -0.12415 0.000001000.00000 65 D19 -0.03436 0.02980 0.000001000.00000 66 D20 -0.14321 0.07863 0.000001000.00000 67 D21 0.02212 -0.11707 0.000001000.00000 68 D22 0.00119 0.00011 0.000001000.00000 69 D23 0.00108 -0.00668 0.000001000.00000 70 D24 -0.01714 -0.00796 0.000001000.00000 71 D25 0.01579 0.00790 0.000001000.00000 72 D26 0.01568 0.00111 0.000001000.00000 73 D27 -0.00255 -0.00017 0.000001000.00000 74 D28 0.00204 0.00594 0.000001000.00000 75 D29 0.00192 -0.00085 0.000001000.00000 76 D30 -0.01630 -0.00213 0.000001000.00000 77 D31 0.02122 -0.02167 0.000001000.00000 78 D32 0.03366 -0.02848 0.000001000.00000 79 D33 -0.04012 0.12514 0.000001000.00000 80 D34 -0.02768 0.11833 0.000001000.00000 81 D35 0.13696 -0.07396 0.000001000.00000 82 D36 0.14939 -0.08077 0.000001000.00000 83 D37 0.09504 -0.07498 0.000001000.00000 84 D38 0.00861 0.10984 0.000001000.00000 85 D39 0.17496 -0.11081 0.000001000.00000 86 D40 0.07899 -0.06343 0.000001000.00000 87 D41 -0.00743 0.12139 0.000001000.00000 88 D42 0.15892 -0.09925 0.000001000.00000 RFO step: Lambda0=5.322882413D-11 Lambda=-1.62373419D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088928 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00004 0.00000 -0.00020 -0.00020 2.61045 R2 4.04385 0.00000 0.00000 0.00032 0.00032 4.04417 R3 2.02946 -0.00001 0.00000 -0.00004 -0.00004 2.02942 R4 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R5 2.61052 0.00001 0.00000 0.00000 0.00000 2.61052 R6 2.03401 0.00002 0.00000 0.00010 0.00010 2.03411 R7 4.04385 -0.00001 0.00000 0.00015 0.00015 4.04400 R8 2.02946 -0.00001 0.00000 -0.00004 -0.00004 2.02942 R9 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R10 2.61057 0.00000 0.00000 -0.00010 -0.00010 2.61047 R11 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R12 2.02947 -0.00001 0.00000 -0.00005 -0.00005 2.02942 R13 2.61060 -0.00003 0.00000 -0.00011 -0.00011 2.61049 R14 2.03402 0.00002 0.00000 0.00008 0.00008 2.03410 R15 2.03002 0.00001 0.00000 0.00006 0.00006 2.03007 R16 2.02945 -0.00001 0.00000 -0.00004 -0.00004 2.02941 A1 1.80457 0.00000 0.00000 -0.00017 -0.00017 1.80439 A2 2.08803 0.00000 0.00000 0.00004 0.00004 2.08807 A3 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07438 A4 1.76420 -0.00001 0.00000 -0.00007 -0.00007 1.76412 A5 1.59494 0.00001 0.00000 0.00024 0.00024 1.59518 A6 2.00165 0.00000 0.00000 -0.00001 -0.00001 2.00164 A7 2.12393 -0.00003 0.00000 -0.00028 -0.00028 2.12365 A8 2.04978 0.00002 0.00000 0.00020 0.00020 2.04998 A9 2.04983 0.00001 0.00000 0.00013 0.00013 2.04996 A10 1.80448 0.00000 0.00000 0.00003 0.00003 1.80451 A11 2.08814 0.00000 0.00000 -0.00024 -0.00024 2.08790 A12 2.07433 0.00000 0.00000 0.00019 0.00019 2.07453 A13 1.76415 -0.00001 0.00000 -0.00025 -0.00025 1.76389 A14 1.59515 0.00000 0.00000 0.00014 0.00014 1.59529 A15 2.00156 0.00000 0.00000 0.00011 0.00011 2.00168 A16 1.80455 0.00000 0.00000 -0.00012 -0.00012 1.80444 A17 1.59496 0.00001 0.00000 0.00041 0.00041 1.59536 A18 1.76439 -0.00001 0.00000 -0.00052 -0.00052 1.76386 A19 2.07448 0.00000 0.00000 -0.00007 -0.00007 2.07440 A20 2.08797 0.00000 0.00000 0.00004 0.00004 2.08801 A21 2.00153 0.00000 0.00000 0.00016 0.00016 2.00170 A22 2.12398 -0.00004 0.00000 -0.00037 -0.00037 2.12361 A23 2.04980 0.00002 0.00000 0.00012 0.00012 2.04992 A24 2.04977 0.00002 0.00000 0.00028 0.00028 2.05005 A25 1.80446 0.00001 0.00000 0.00003 0.00003 1.80449 A26 1.59515 0.00000 0.00000 -0.00007 -0.00007 1.59508 A27 1.76401 0.00000 0.00000 0.00014 0.00014 1.76414 A28 2.07430 0.00000 0.00000 0.00014 0.00014 2.07444 A29 2.08816 -0.00001 0.00000 -0.00015 -0.00015 2.08801 A30 2.00166 0.00000 0.00000 -0.00003 -0.00003 2.00163 D1 -1.12957 -0.00001 0.00000 -0.00090 -0.00090 -1.13047 D2 1.63846 -0.00001 0.00000 -0.00071 -0.00071 1.63775 D3 -3.07161 -0.00001 0.00000 -0.00070 -0.00070 -3.07231 D4 -0.30358 0.00000 0.00000 -0.00052 -0.00052 -0.30409 D5 0.60145 0.00000 0.00000 -0.00072 -0.00072 0.60073 D6 -2.91371 0.00000 0.00000 -0.00053 -0.00053 -2.91424 D7 -0.00061 0.00000 0.00000 0.00130 0.00130 0.00069 D8 2.09601 0.00001 0.00000 0.00143 0.00143 2.09743 D9 -2.17137 0.00001 0.00000 0.00140 0.00140 -2.16997 D10 2.17013 0.00000 0.00000 0.00124 0.00124 2.17138 D11 -2.01644 0.00000 0.00000 0.00137 0.00137 -2.01507 D12 -0.00063 0.00000 0.00000 0.00134 0.00134 0.00071 D13 -2.09728 0.00000 0.00000 0.00128 0.00128 -2.09601 D14 -0.00067 0.00000 0.00000 0.00141 0.00141 0.00074 D15 2.01514 0.00000 0.00000 0.00138 0.00138 2.01652 D16 1.13016 0.00001 0.00000 -0.00035 -0.00035 1.12981 D17 3.07213 0.00000 0.00000 -0.00076 -0.00076 3.07137 D18 -0.60104 0.00001 0.00000 -0.00059 -0.00059 -0.60163 D19 -1.63786 0.00001 0.00000 -0.00055 -0.00055 -1.63841 D20 0.30411 -0.00001 0.00000 -0.00096 -0.00096 0.30315 D21 2.91413 0.00000 0.00000 -0.00080 -0.00080 2.91333 D22 -0.00066 0.00000 0.00000 0.00140 0.00140 0.00074 D23 -2.09742 0.00000 0.00000 0.00138 0.00138 -2.09604 D24 2.17009 0.00000 0.00000 0.00118 0.00118 2.17127 D25 -2.17147 0.00001 0.00000 0.00177 0.00177 -2.16971 D26 2.01495 0.00001 0.00000 0.00174 0.00174 2.01670 D27 -0.00072 0.00000 0.00000 0.00154 0.00155 0.00082 D28 2.09599 0.00000 0.00000 0.00165 0.00165 2.09764 D29 -0.00077 0.00000 0.00000 0.00163 0.00163 0.00086 D30 -2.01644 0.00000 0.00000 0.00143 0.00143 -2.01502 D31 -1.12955 -0.00001 0.00000 -0.00096 -0.00096 -1.13051 D32 1.63848 -0.00001 0.00000 -0.00079 -0.00079 1.63769 D33 0.60151 -0.00001 0.00000 -0.00057 -0.00057 0.60094 D34 -2.91364 0.00000 0.00000 -0.00040 -0.00041 -2.91405 D35 -3.07179 0.00000 0.00000 -0.00025 -0.00025 -3.07203 D36 -0.30376 0.00001 0.00000 -0.00008 -0.00008 -0.30383 D37 1.13013 0.00001 0.00000 -0.00031 -0.00031 1.12982 D38 -0.60104 0.00000 0.00000 -0.00029 -0.00029 -0.60133 D39 3.07192 0.00001 0.00000 -0.00018 -0.00018 3.07173 D40 -1.63791 0.00001 0.00000 -0.00044 -0.00044 -1.63835 D41 2.91411 0.00000 0.00000 -0.00042 -0.00042 2.91369 D42 0.30388 0.00000 0.00000 -0.00032 -0.00032 0.30356 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002831 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-8.113607D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588496 2.585117 -0.176934 2 6 0 -1.334885 1.423520 -0.219755 3 6 0 -0.787311 0.224206 -0.632247 4 6 0 0.686550 -0.188170 0.863496 5 6 0 0.578908 0.887369 1.723669 6 6 0 0.884468 2.172596 1.319783 7 1 0 -1.028698 3.485286 0.209365 8 1 0 -2.222003 1.380939 0.388400 9 1 0 -0.064056 0.775748 2.579690 10 1 0 1.680778 2.318638 0.613658 11 1 0 0.727801 2.992804 1.995075 12 1 0 0.171806 2.740464 -0.919805 13 1 0 -1.378596 -0.671349 -0.591362 14 1 0 -0.039888 0.233551 -1.403806 15 1 0 1.470390 -0.188078 0.128904 16 1 0 0.379620 -1.163511 1.191841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.412620 1.381427 0.000000 4 C 3.224803 2.803065 2.139992 0.000000 5 C 2.803118 2.779740 2.802976 1.381401 0.000000 6 C 2.140084 2.803002 3.225134 2.412589 1.381412 7 H 1.073922 2.128092 3.376570 4.106610 3.409793 8 H 2.106654 1.076403 2.106678 3.338788 3.141919 9 H 3.338836 3.141895 3.338238 2.106626 1.076398 10 H 2.417778 3.254233 3.468484 2.708319 2.120088 11 H 2.572250 3.409222 4.106522 3.376503 2.128072 12 H 1.074267 2.120031 2.708164 3.467278 3.253866 13 H 3.376474 2.128022 1.073922 2.571946 3.408928 14 H 2.708514 2.120146 1.074258 2.417895 3.254456 15 H 3.467442 3.253979 2.417962 1.074257 2.120047 16 H 4.106459 3.409525 2.571921 1.073922 2.128066 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338317 2.425759 0.000000 9 H 2.106715 3.727006 3.134445 0.000000 10 H 1.074268 2.977546 4.020164 3.047989 0.000000 11 H 1.073920 2.552761 3.725702 2.425727 1.808584 12 H 2.417874 1.808589 3.047955 4.020225 2.192359 13 H 4.106332 4.247494 2.425522 3.725276 4.444307 14 H 3.468756 3.762160 3.047971 4.020299 3.373194 15 H 2.708188 4.443593 4.020313 3.047923 2.561811 16 H 3.376515 4.955798 3.726686 2.425635 3.762004 11 12 13 14 15 11 H 0.000000 12 H 2.978142 0.000000 13 H 4.955057 3.761926 0.000000 14 H 4.444684 2.561969 1.808603 0.000000 15 H 3.761920 3.370826 2.978096 2.192695 0.000000 16 H 4.247514 4.443339 2.552129 2.977440 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069736 1.206478 -0.178684 2 6 0 -1.389867 0.000419 0.413916 3 6 0 -1.070300 -1.206143 -0.178053 4 6 0 1.069691 -1.206447 -0.178723 5 6 0 1.389872 -0.000418 0.413937 6 6 0 1.070348 1.206142 -0.178023 7 1 0 -1.276080 2.124165 0.339564 8 1 0 -1.567241 0.000737 1.475605 9 1 0 1.567205 -0.000845 1.475628 10 1 0 1.096773 1.281127 -1.249345 11 1 0 1.276680 2.123389 0.341002 12 1 0 -1.095586 1.280679 -1.250074 13 1 0 -1.276352 -2.123329 0.341197 14 1 0 -1.096959 -1.281289 -1.249348 15 1 0 1.095735 -1.280684 -1.250095 16 1 0 1.275777 -2.124125 0.339645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353695 3.7584154 2.3802093 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 228.8329577453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802423 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000003315 0.000051311 -0.000015403 2 6 -0.000001322 -0.000002077 0.000013530 3 6 -0.000002069 -0.000059737 0.000013236 4 6 -0.000015866 -0.000057275 -0.000017696 5 6 -0.000014578 0.000018235 -0.000000374 6 6 0.000017504 0.000042109 0.000015755 7 1 0.000008010 0.000012110 0.000014638 8 1 0.000028254 0.000000961 -0.000007492 9 1 0.000010379 0.000012232 -0.000021417 10 1 -0.000019738 -0.000006188 0.000002312 11 1 0.000001341 0.000018072 0.000002156 12 1 -0.000006364 -0.000004396 0.000012445 13 1 -0.000003781 -0.000015638 -0.000025086 14 1 0.000007081 0.000005529 0.000021837 15 1 -0.000011430 0.000002007 -0.000002809 16 1 0.000005894 -0.000017258 -0.000005632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059737 RMS 0.000019614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065677 RMS 0.000016840 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07515 0.00122 0.01368 0.01556 0.01879 Eigenvalues --- 0.02087 0.03406 0.04137 0.05321 0.05784 Eigenvalues --- 0.06297 0.06470 0.06653 0.06823 0.07411 Eigenvalues --- 0.07876 0.08161 0.08289 0.08436 0.08706 Eigenvalues --- 0.09734 0.10355 0.14823 0.15009 0.15186 Eigenvalues --- 0.15922 0.19254 0.25651 0.36021 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36059 0.36074 Eigenvalues --- 0.36192 0.36369 0.36830 0.39441 0.40767 Eigenvalues --- 0.41837 0.487241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58013 -0.51594 -0.14874 -0.14696 0.14606 R10 D6 D18 A26 D33 1 0.14591 -0.13382 -0.13226 -0.12556 0.12542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06016 -0.14696 0.00002 -0.07515 2 R2 -0.62649 0.58013 0.00000 0.00122 3 R3 0.00423 -0.00256 0.00000 0.01368 4 R4 0.00357 -0.01195 0.00000 0.01556 5 R5 -0.05782 0.14606 0.00001 0.01879 6 R6 0.00004 -0.00539 0.00000 0.02087 7 R7 0.54902 -0.51594 -0.00003 0.03406 8 R8 -0.00341 0.00523 0.00000 0.04137 9 R9 -0.00277 0.00183 0.00001 0.05321 10 R10 -0.05578 0.14591 -0.00003 0.05784 11 R11 -0.00277 0.00205 0.00000 0.06297 12 R12 -0.00341 0.00515 0.00000 0.06470 13 R13 0.06258 -0.14874 0.00001 0.06653 14 R14 0.00004 -0.00383 0.00000 0.06823 15 R15 0.00357 -0.01128 -0.00002 0.07411 16 R16 0.00423 -0.00249 0.00000 0.07876 17 A1 0.08826 -0.09152 0.00001 0.08161 18 A2 -0.03841 0.04747 0.00001 0.08289 19 A3 -0.02138 0.04211 -0.00001 0.08436 20 A4 0.03670 0.00440 0.00000 0.08706 21 A5 0.02490 -0.12387 -0.00001 0.09734 22 A6 -0.01770 0.01692 -0.00001 0.10355 23 A7 0.00045 0.04389 -0.00004 0.14823 24 A8 -0.00704 -0.01185 0.00001 0.15009 25 A9 0.01091 -0.03542 -0.00003 0.15186 26 A10 -0.11459 0.09472 0.00001 0.15922 27 A11 0.04334 -0.04234 0.00000 0.19254 28 A12 0.01772 -0.03215 0.00007 0.25651 29 A13 -0.03929 0.00288 0.00000 0.36021 30 A14 0.00506 0.08454 0.00000 0.36030 31 A15 0.01688 -0.01831 0.00000 0.36030 32 A16 -0.13990 0.10004 0.00000 0.36056 33 A17 0.01342 0.08278 0.00000 0.36058 34 A18 -0.03166 0.00153 0.00000 0.36059 35 A19 0.01870 -0.03269 0.00001 0.36074 36 A20 0.04625 -0.04301 -0.00003 0.36192 37 A21 0.01847 -0.01838 0.00000 0.36369 38 A22 0.00576 0.04153 -0.00005 0.36830 39 A23 0.00839 -0.03346 0.00000 0.39441 40 A24 -0.00936 -0.01113 0.00000 0.40767 41 A25 0.09859 -0.09174 -0.00002 0.41837 42 A26 0.02985 -0.12556 0.00010 0.48724 43 A27 0.02209 0.00791 0.000001000.00000 44 A28 -0.02376 0.04306 0.000001000.00000 45 A29 -0.03551 0.04623 0.000001000.00000 46 A30 -0.01887 0.01642 0.000001000.00000 47 D1 -0.08362 0.07231 0.000001000.00000 48 D2 -0.06837 0.05409 0.000001000.00000 49 D3 -0.17307 0.10855 0.000001000.00000 50 D4 -0.15781 0.09033 0.000001000.00000 51 D5 -0.00843 -0.11560 0.000001000.00000 52 D6 0.00683 -0.13382 0.000001000.00000 53 D7 0.00288 0.00694 0.000001000.00000 54 D8 0.00317 0.00020 0.000001000.00000 55 D9 -0.00671 -0.01070 0.000001000.00000 56 D10 0.01131 0.02456 0.000001000.00000 57 D11 0.01160 0.01782 0.000001000.00000 58 D12 0.00171 0.00692 0.000001000.00000 59 D13 0.00326 0.01414 0.000001000.00000 60 D14 0.00355 0.00740 0.000001000.00000 61 D15 -0.00634 -0.00350 0.000001000.00000 62 D16 -0.02277 0.01415 0.000001000.00000 63 D17 -0.13157 0.06412 0.000001000.00000 64 D18 0.03375 -0.13226 0.000001000.00000 65 D19 -0.03437 0.02757 0.000001000.00000 66 D20 -0.14317 0.07755 0.000001000.00000 67 D21 0.02215 -0.11883 0.000001000.00000 68 D22 0.00108 0.00857 0.000001000.00000 69 D23 0.00103 0.00198 0.000001000.00000 70 D24 -0.01718 0.00175 0.000001000.00000 71 D25 0.01566 0.01620 0.000001000.00000 72 D26 0.01561 0.00961 0.000001000.00000 73 D27 -0.00260 0.00938 0.000001000.00000 74 D28 0.00191 0.01534 0.000001000.00000 75 D29 0.00186 0.00875 0.000001000.00000 76 D30 -0.01634 0.00852 0.000001000.00000 77 D31 0.02124 -0.02187 0.000001000.00000 78 D32 0.03369 -0.03412 0.000001000.00000 79 D33 -0.04012 0.12542 0.000001000.00000 80 D34 -0.02767 0.11317 0.000001000.00000 81 D35 0.13696 -0.07359 0.000001000.00000 82 D36 0.14940 -0.08584 0.000001000.00000 83 D37 0.09511 -0.08247 0.000001000.00000 84 D38 0.00865 0.10729 0.000001000.00000 85 D39 0.17500 -0.11507 0.000001000.00000 86 D40 0.07906 -0.06567 0.000001000.00000 87 D41 -0.00740 0.12408 0.000001000.00000 88 D42 0.15894 -0.09828 0.000001000.00000 RFO step: Lambda0=3.858715708D-09 Lambda=-1.36188333D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032553 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00012 0.00012 2.61057 R2 4.04417 -0.00002 0.00000 -0.00024 -0.00024 4.04394 R3 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R4 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R5 2.61052 0.00005 0.00000 0.00006 0.00006 2.61058 R6 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04400 -0.00002 0.00000 -0.00005 -0.00005 4.04395 R8 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R10 2.61047 0.00007 0.00000 0.00010 0.00010 2.61056 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R13 2.61049 0.00004 0.00000 0.00008 0.00008 2.61058 R14 2.03410 -0.00002 0.00000 -0.00006 -0.00006 2.03404 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.02941 0.00001 0.00000 0.00003 0.00003 2.02945 A1 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80442 A2 2.08807 0.00001 0.00000 0.00004 0.00004 2.08812 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A4 1.76412 -0.00001 0.00000 -0.00007 -0.00007 1.76405 A5 1.59518 0.00000 0.00000 -0.00006 -0.00006 1.59512 A6 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A7 2.12365 0.00005 0.00000 0.00021 0.00021 2.12386 A8 2.04998 -0.00002 0.00000 -0.00014 -0.00014 2.04984 A9 2.04996 -0.00002 0.00000 -0.00012 -0.00012 2.04985 A10 1.80451 -0.00001 0.00000 -0.00006 -0.00006 1.80445 A11 2.08790 0.00001 0.00000 0.00017 0.00017 2.08807 A12 2.07453 0.00000 0.00000 -0.00010 -0.00010 2.07442 A13 1.76389 0.00001 0.00000 0.00017 0.00017 1.76407 A14 1.59529 -0.00001 0.00000 -0.00020 -0.00020 1.59510 A15 2.00168 0.00000 0.00000 -0.00004 -0.00004 2.00164 A16 1.80444 -0.00001 0.00000 -0.00002 -0.00002 1.80442 A17 1.59536 0.00000 0.00000 -0.00023 -0.00023 1.59513 A18 1.76386 0.00000 0.00000 0.00018 0.00018 1.76404 A19 2.07440 0.00000 0.00000 -0.00004 -0.00004 2.07436 A20 2.08801 0.00001 0.00000 0.00012 0.00012 2.08813 A21 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00164 A22 2.12361 0.00005 0.00000 0.00023 0.00023 2.12384 A23 2.04992 -0.00002 0.00000 -0.00007 -0.00007 2.04986 A24 2.05005 -0.00003 0.00000 -0.00019 -0.00019 2.04986 A25 1.80449 -0.00001 0.00000 -0.00004 -0.00004 1.80445 A26 1.59508 0.00000 0.00000 0.00000 0.00000 1.59508 A27 1.76414 0.00000 0.00000 -0.00006 -0.00006 1.76408 A28 2.07444 0.00000 0.00000 -0.00004 -0.00004 2.07440 A29 2.08801 0.00001 0.00000 0.00007 0.00007 2.08808 A30 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 D1 -1.13047 0.00000 0.00000 0.00027 0.00027 -1.13020 D2 1.63775 0.00000 0.00000 0.00012 0.00012 1.63787 D3 -3.07231 0.00001 0.00000 0.00032 0.00032 -3.07199 D4 -0.30409 0.00001 0.00000 0.00017 0.00017 -0.30392 D5 0.60073 -0.00001 0.00000 0.00021 0.00021 0.60094 D6 -2.91424 0.00000 0.00000 0.00006 0.00006 -2.91418 D7 0.00069 0.00000 0.00000 -0.00043 -0.00043 0.00026 D8 2.09743 -0.00001 0.00000 -0.00048 -0.00048 2.09695 D9 -2.16997 -0.00001 0.00000 -0.00048 -0.00048 -2.17045 D10 2.17138 0.00000 0.00000 -0.00041 -0.00041 2.17097 D11 -2.01507 0.00000 0.00000 -0.00045 -0.00045 -2.01552 D12 0.00071 0.00000 0.00000 -0.00045 -0.00045 0.00026 D13 -2.09601 0.00000 0.00000 -0.00042 -0.00042 -2.09642 D14 0.00074 0.00000 0.00000 -0.00046 -0.00046 0.00028 D15 2.01652 0.00000 0.00000 -0.00046 -0.00046 2.01606 D16 1.12981 0.00000 0.00000 0.00013 0.00013 1.12994 D17 3.07137 0.00001 0.00000 0.00038 0.00038 3.07175 D18 -0.60163 0.00002 0.00000 0.00043 0.00043 -0.60120 D19 -1.63841 0.00000 0.00000 0.00028 0.00028 -1.63812 D20 0.30315 0.00001 0.00000 0.00054 0.00054 0.30369 D21 2.91333 0.00001 0.00000 0.00059 0.00059 2.91392 D22 0.00074 0.00000 0.00000 -0.00046 -0.00046 0.00028 D23 -2.09604 0.00000 0.00000 -0.00034 -0.00034 -2.09638 D24 2.17127 0.00001 0.00000 -0.00026 -0.00026 2.17101 D25 -2.16971 -0.00001 0.00000 -0.00069 -0.00069 -2.17040 D26 2.01670 -0.00001 0.00000 -0.00058 -0.00058 2.01612 D27 0.00082 0.00000 0.00000 -0.00049 -0.00049 0.00033 D28 2.09764 -0.00001 0.00000 -0.00063 -0.00063 2.09701 D29 0.00086 0.00000 0.00000 -0.00051 -0.00051 0.00034 D30 -2.01502 0.00000 0.00000 -0.00043 -0.00043 -2.01545 D31 -1.13051 0.00000 0.00000 0.00029 0.00029 -1.13022 D32 1.63769 0.00000 0.00000 0.00019 0.00019 1.63788 D33 0.60094 -0.00001 0.00000 -0.00001 -0.00001 0.60093 D34 -2.91405 -0.00001 0.00000 -0.00011 -0.00011 -2.91416 D35 -3.07203 0.00000 0.00000 0.00003 0.00003 -3.07200 D36 -0.30383 0.00000 0.00000 -0.00007 -0.00007 -0.30391 D37 1.12982 0.00000 0.00000 0.00014 0.00014 1.12996 D38 -0.60133 0.00001 0.00000 0.00018 0.00018 -0.60115 D39 3.07173 0.00000 0.00000 0.00007 0.00007 3.07181 D40 -1.63835 -0.00001 0.00000 0.00022 0.00022 -1.63813 D41 2.91369 0.00001 0.00000 0.00026 0.00026 2.91394 D42 0.30356 -0.00001 0.00000 0.00016 0.00016 0.30371 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.616568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 3.6382 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.384 62.3252 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6377 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0769 101.3315 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3971 107.2341 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6854 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6763 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4551 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4543 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3907 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6279 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8616 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0636 111.1992 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4036 112.3225 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6876 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3867 111.3488 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4076 109.4122 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.062 108.3445 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8546 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6344 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6739 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4591 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3896 59.7999 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3913 104.7724 112.3225 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.078 106.1643 111.1992 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8566 121.8227 112.8417 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6341 121.8675 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6851 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.771 -92.8227 -114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8362 86.0956 64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0304 -179.1081 127.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4233 -0.1899 -53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4191 1.0921 4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9737 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0395 -2.283 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1741 116.2379 119.9012 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3303 -120.143 -119.2978 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.4107 117.91 119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4547 -123.5691 -120.801 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0408 0.05 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.0923 -119.7161 -119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0423 -1.1952 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5379 122.424 120.801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7335 114.6688 95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9764 -127.1653 179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4709 -4.854 -1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8737 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.3691 53.876 0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9218 176.1874 179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0424 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.0943 -121.7602 -116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.4046 121.0626 121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.315 -119.2978 -121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5483 118.942 121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0472 1.7648 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1858 119.9012 116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0491 -1.8591 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.452 -119.0362 -121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7735 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8327 64.2899 83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4312 6.7722 1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9627 -174.2692 -179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0146 125.2257 -179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4085 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7342 88.1074 114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4534 -1.0921 -4.854 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9973 179.1081 -127.1653 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8705 -90.8108 -64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9419 179.9897 176.1874 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3926 0.1899 53.876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588496 2.585117 -0.176934 2 6 0 -1.334885 1.423520 -0.219755 3 6 0 -0.787311 0.224206 -0.632247 4 6 0 0.686550 -0.188170 0.863496 5 6 0 0.578908 0.887369 1.723669 6 6 0 0.884468 2.172596 1.319783 7 1 0 -1.028698 3.485286 0.209365 8 1 0 -2.222003 1.380939 0.388400 9 1 0 -0.064056 0.775748 2.579690 10 1 0 1.680778 2.318638 0.613658 11 1 0 0.727801 2.992804 1.995075 12 1 0 0.171806 2.740464 -0.919805 13 1 0 -1.378596 -0.671349 -0.591362 14 1 0 -0.039888 0.233551 -1.403806 15 1 0 1.470390 -0.188078 0.128904 16 1 0 0.379620 -1.163511 1.191841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.412620 1.381427 0.000000 4 C 3.224803 2.803065 2.139992 0.000000 5 C 2.803118 2.779740 2.802976 1.381401 0.000000 6 C 2.140084 2.803002 3.225134 2.412589 1.381412 7 H 1.073922 2.128092 3.376570 4.106610 3.409793 8 H 2.106654 1.076403 2.106678 3.338788 3.141919 9 H 3.338836 3.141895 3.338238 2.106626 1.076398 10 H 2.417778 3.254233 3.468484 2.708319 2.120088 11 H 2.572250 3.409222 4.106522 3.376503 2.128072 12 H 1.074267 2.120031 2.708164 3.467278 3.253866 13 H 3.376474 2.128022 1.073922 2.571946 3.408928 14 H 2.708514 2.120146 1.074258 2.417895 3.254456 15 H 3.467442 3.253979 2.417962 1.074257 2.120047 16 H 4.106459 3.409525 2.571921 1.073922 2.128066 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338317 2.425759 0.000000 9 H 2.106715 3.727006 3.134445 0.000000 10 H 1.074268 2.977546 4.020164 3.047989 0.000000 11 H 1.073920 2.552761 3.725702 2.425727 1.808584 12 H 2.417874 1.808589 3.047955 4.020225 2.192359 13 H 4.106332 4.247494 2.425522 3.725276 4.444307 14 H 3.468756 3.762160 3.047971 4.020299 3.373194 15 H 2.708188 4.443593 4.020313 3.047923 2.561811 16 H 3.376515 4.955798 3.726686 2.425635 3.762004 11 12 13 14 15 11 H 0.000000 12 H 2.978142 0.000000 13 H 4.955057 3.761926 0.000000 14 H 4.444684 2.561969 1.808603 0.000000 15 H 3.761920 3.370826 2.978096 2.192695 0.000000 16 H 4.247514 4.443339 2.552129 2.977440 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069736 1.206478 -0.178684 2 6 0 -1.389867 0.000419 0.413916 3 6 0 -1.070300 -1.206143 -0.178053 4 6 0 1.069691 -1.206447 -0.178723 5 6 0 1.389872 -0.000418 0.413937 6 6 0 1.070348 1.206142 -0.178023 7 1 0 -1.276080 2.124165 0.339564 8 1 0 -1.567241 0.000737 1.475605 9 1 0 1.567205 -0.000845 1.475628 10 1 0 1.096773 1.281127 -1.249345 11 1 0 1.276680 2.123389 0.341002 12 1 0 -1.095586 1.280679 -1.250074 13 1 0 -1.276352 -2.123329 0.341197 14 1 0 -1.096959 -1.281289 -1.249348 15 1 0 1.095735 -1.280684 -1.250095 16 1 0 1.275777 -2.124125 0.339645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353695 3.7584154 2.3802093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03912 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77582 -0.72505 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54062 -0.52290 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31347 -0.29216 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35700 0.37642 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43030 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84108 0.87174 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98633 1.00488 1.01014 1.07040 Alpha virt. eigenvalues -- 1.08304 1.09477 1.12985 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31749 1.32583 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37355 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46678 1.47395 1.61229 1.78595 Alpha virt. eigenvalues -- 1.84854 1.86659 1.97390 2.11066 2.63446 Alpha virt. eigenvalues -- 2.69577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342085 0.439225 -0.105854 -0.020019 -0.032976 0.081189 2 C 0.439225 5.281998 0.439193 -0.032986 -0.085993 -0.032982 3 C -0.105854 0.439193 5.342149 0.081230 -0.032991 -0.020021 4 C -0.020019 -0.032986 0.081230 5.342123 0.439183 -0.105863 5 C -0.032976 -0.085993 -0.032991 0.439183 5.282002 0.439236 6 C 0.081189 -0.032982 -0.020021 -0.105863 0.439236 5.342109 7 H 0.392458 -0.044233 0.003249 0.000121 0.000416 -0.009492 8 H -0.043463 0.407763 -0.043460 0.000476 -0.000294 0.000472 9 H 0.000474 -0.000294 0.000474 -0.043469 0.407762 -0.043451 10 H -0.016278 -0.000076 0.000332 0.000907 -0.054299 0.395192 11 H -0.009486 0.000417 0.000121 0.003249 -0.044240 0.392459 12 H 0.395194 -0.054312 0.000911 0.000333 -0.000076 -0.016282 13 H 0.003250 -0.044252 0.392458 -0.009496 0.000418 0.000121 14 H 0.000907 -0.054284 0.395189 -0.016271 -0.000076 0.000331 15 H 0.000333 -0.000076 -0.016276 0.395193 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009502 0.392459 -0.044241 0.003249 7 8 9 10 11 12 1 C 0.392458 -0.043463 0.000474 -0.016278 -0.009486 0.395194 2 C -0.044233 0.407763 -0.000294 -0.000076 0.000417 -0.054312 3 C 0.003249 -0.043460 0.000474 0.000332 0.000121 0.000911 4 C 0.000121 0.000476 -0.043469 0.000907 0.003249 0.000333 5 C 0.000416 -0.000294 0.407762 -0.054299 -0.044240 -0.000076 6 C -0.009492 0.000472 -0.043451 0.395192 0.392459 -0.016282 7 H 0.468351 -0.002370 -0.000007 0.000226 -0.000080 -0.023484 8 H -0.002370 0.469724 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469721 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477421 -0.023486 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023486 0.468364 0.000227 12 H -0.023484 0.002374 -0.000006 -0.001574 0.000227 0.477449 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000907 0.000333 0.000120 2 C -0.044252 -0.054284 -0.000076 0.000417 3 C 0.392458 0.395189 -0.016276 -0.009502 4 C -0.009496 -0.016271 0.395193 0.392459 5 C 0.000418 -0.000076 -0.054304 -0.044241 6 C 0.000121 0.000331 0.000909 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468376 -0.023483 0.000227 -0.000080 14 H -0.023483 0.477387 -0.001573 0.000225 15 H 0.000227 -0.001573 0.477421 -0.023480 16 H -0.000080 0.000225 -0.023480 0.468355 Mulliken charges: 1 1 C -0.427158 2 C -0.219524 3 C -0.427200 4 C -0.427170 5 C -0.219529 6 C -0.427175 7 H 0.214939 8 H 0.208762 9 H 0.208762 10 H 0.217627 11 H 0.214927 12 H 0.217605 13 H 0.214933 14 H 0.217639 15 H 0.217615 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010762 3 C 0.005372 4 C 0.005393 5 C -0.010767 6 C 0.005379 Electronic spatial extent (au): = 587.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8213 YY= -35.7171 ZZ= -36.1421 XY= 0.0009 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9278 YY= 3.1764 ZZ= 2.7514 XY= 0.0009 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0009 ZZZ= -1.4126 XYY= 0.0002 XXY= 0.0018 XXZ= 2.2482 XZZ= -0.0002 YZZ= -0.0013 YYZ= 1.4202 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2042 YYYY= -307.7572 ZZZZ= -89.1424 XXXY= 0.0063 XXXZ= -0.0003 YYYX= -0.0065 YYYZ= -0.0015 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -116.4745 XXZZ= -75.9978 YYZZ= -68.2247 XXYZ= 0.0019 YYXZ= 0.0002 ZZXY= 0.0056 N-N= 2.288329577453D+02 E-N=-9.960118236031D+02 KE= 2.312138546858D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|RW1813|10-Dec-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.5884961313,2.5851167229,-0.1769337894|C ,-1.3348848921,1.4235199462,-0.2197545207|C,-0.7873107353,0.2242058042 ,-0.632246516|C,0.6865504547,-0.1881696848,0.8634955557|C,0.5789075095 ,0.8873688332,1.7236687228|C,0.8844676901,2.1725964903,1.3197834702|H, -1.0286976562,3.485286282,0.2093645468|H,-2.2220032263,1.3809393775,0. 3883998995|H,-0.0640555009,0.7757484671,2.5796904003|H,1.6807775856,2. 3186379496,0.6136575972|H,0.7278011468,2.9928044844,1.9950746565|H,0.1 718064621,2.7404640868,-0.9198050519|H,-1.3785964319,-0.6713486161,-0. 5913624957|H,-0.0398883547,0.2335505419,-1.4038055765|H,1.4703896017,- 0.1880781383,0.1289043037|H,0.3796199082,-1.163511297,1.1918407274||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=6.952e-009|RMSF= 1.961e-005|Dipole=0.0448698,0.0044625,-0.042962|Quadrupole=-1.0110523, 2.1086723,-1.09762,0.8816219,-3.1013107,0.9275124|PG=C01 [X(C6H10)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:20:40 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5884961313,2.5851167229,-0.1769337894 C,0,-1.3348848921,1.4235199462,-0.2197545207 C,0,-0.7873107353,0.2242058042,-0.632246516 C,0,0.6865504547,-0.1881696848,0.8634955557 C,0,0.5789075095,0.8873688332,1.7236687228 C,0,0.8844676901,2.1725964903,1.3197834702 H,0,-1.0286976562,3.485286282,0.2093645468 H,0,-2.2220032263,1.3809393775,0.3883998995 H,0,-0.0640555009,0.7757484671,2.5796904003 H,0,1.6807775856,2.3186379496,0.6136575972 H,0,0.7278011468,2.9928044844,1.9950746565 H,0,0.1718064621,2.7404640868,-0.9198050519 H,0,-1.3785964319,-0.6713486161,-0.5913624957 H,0,-0.0398883547,0.2335505419,-1.4038055765 H,0,1.4703896017,-0.1880781383,0.1289043037 H,0,0.3796199082,-1.163511297,1.1918407274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.384 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6377 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0769 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3971 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6763 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4551 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4543 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3907 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6279 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8616 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0636 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4036 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6876 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3867 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4076 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.062 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8546 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6344 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6887 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6739 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3896 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3913 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.078 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8566 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6341 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6851 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8362 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.0304 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4233 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4191 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9737 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0395 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1741 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3303 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.4107 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4547 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0408 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.0923 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0423 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5379 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7335 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.9764 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4709 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8737 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3691 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9218 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0424 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.0943 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.4046 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.315 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5483 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0472 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1858 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0491 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.452 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7735 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8327 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4312 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9627 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0146 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.4085 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7342 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4534 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9973 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.8705 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9419 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.3926 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588496 2.585117 -0.176934 2 6 0 -1.334885 1.423520 -0.219755 3 6 0 -0.787311 0.224206 -0.632247 4 6 0 0.686550 -0.188170 0.863496 5 6 0 0.578908 0.887369 1.723669 6 6 0 0.884468 2.172596 1.319783 7 1 0 -1.028698 3.485286 0.209365 8 1 0 -2.222003 1.380939 0.388400 9 1 0 -0.064056 0.775748 2.579690 10 1 0 1.680778 2.318638 0.613658 11 1 0 0.727801 2.992804 1.995075 12 1 0 0.171806 2.740464 -0.919805 13 1 0 -1.378596 -0.671349 -0.591362 14 1 0 -0.039888 0.233551 -1.403806 15 1 0 1.470390 -0.188078 0.128904 16 1 0 0.379620 -1.163511 1.191841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.412620 1.381427 0.000000 4 C 3.224803 2.803065 2.139992 0.000000 5 C 2.803118 2.779740 2.802976 1.381401 0.000000 6 C 2.140084 2.803002 3.225134 2.412589 1.381412 7 H 1.073922 2.128092 3.376570 4.106610 3.409793 8 H 2.106654 1.076403 2.106678 3.338788 3.141919 9 H 3.338836 3.141895 3.338238 2.106626 1.076398 10 H 2.417778 3.254233 3.468484 2.708319 2.120088 11 H 2.572250 3.409222 4.106522 3.376503 2.128072 12 H 1.074267 2.120031 2.708164 3.467278 3.253866 13 H 3.376474 2.128022 1.073922 2.571946 3.408928 14 H 2.708514 2.120146 1.074258 2.417895 3.254456 15 H 3.467442 3.253979 2.417962 1.074257 2.120047 16 H 4.106459 3.409525 2.571921 1.073922 2.128066 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338317 2.425759 0.000000 9 H 2.106715 3.727006 3.134445 0.000000 10 H 1.074268 2.977546 4.020164 3.047989 0.000000 11 H 1.073920 2.552761 3.725702 2.425727 1.808584 12 H 2.417874 1.808589 3.047955 4.020225 2.192359 13 H 4.106332 4.247494 2.425522 3.725276 4.444307 14 H 3.468756 3.762160 3.047971 4.020299 3.373194 15 H 2.708188 4.443593 4.020313 3.047923 2.561811 16 H 3.376515 4.955798 3.726686 2.425635 3.762004 11 12 13 14 15 11 H 0.000000 12 H 2.978142 0.000000 13 H 4.955057 3.761926 0.000000 14 H 4.444684 2.561969 1.808603 0.000000 15 H 3.761920 3.370826 2.978096 2.192695 0.000000 16 H 4.247514 4.443339 2.552129 2.977440 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069736 1.206478 -0.178684 2 6 0 -1.389867 0.000419 0.413916 3 6 0 -1.070300 -1.206143 -0.178053 4 6 0 1.069691 -1.206447 -0.178723 5 6 0 1.389872 -0.000418 0.413937 6 6 0 1.070348 1.206142 -0.178023 7 1 0 -1.276080 2.124165 0.339564 8 1 0 -1.567241 0.000737 1.475605 9 1 0 1.567205 -0.000845 1.475628 10 1 0 1.096773 1.281127 -1.249345 11 1 0 1.276680 2.123389 0.341002 12 1 0 -1.095586 1.280679 -1.250074 13 1 0 -1.276352 -2.123329 0.341197 14 1 0 -1.096959 -1.281289 -1.249348 15 1 0 1.095735 -1.280684 -1.250095 16 1 0 1.275777 -2.124125 0.339645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353695 3.7584154 2.3802093 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 228.8329577453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt4_anglesedit1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802423 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.32D-13 3.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.18D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03912 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77582 -0.72505 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54062 -0.52290 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31347 -0.29216 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35700 0.37642 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43030 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84108 0.87174 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98633 1.00488 1.01014 1.07040 Alpha virt. eigenvalues -- 1.08304 1.09477 1.12985 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31749 1.32583 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37355 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46678 1.47395 1.61229 1.78595 Alpha virt. eigenvalues -- 1.84854 1.86659 1.97390 2.11066 2.63446 Alpha virt. eigenvalues -- 2.69577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342085 0.439225 -0.105854 -0.020019 -0.032976 0.081189 2 C 0.439225 5.281998 0.439193 -0.032986 -0.085993 -0.032982 3 C -0.105854 0.439193 5.342149 0.081230 -0.032991 -0.020021 4 C -0.020019 -0.032986 0.081230 5.342123 0.439183 -0.105863 5 C -0.032976 -0.085993 -0.032991 0.439183 5.282003 0.439236 6 C 0.081189 -0.032982 -0.020021 -0.105863 0.439236 5.342110 7 H 0.392458 -0.044233 0.003249 0.000121 0.000416 -0.009492 8 H -0.043463 0.407763 -0.043460 0.000476 -0.000294 0.000472 9 H 0.000474 -0.000294 0.000474 -0.043469 0.407762 -0.043451 10 H -0.016278 -0.000076 0.000332 0.000907 -0.054299 0.395192 11 H -0.009486 0.000417 0.000121 0.003249 -0.044240 0.392459 12 H 0.395194 -0.054312 0.000911 0.000333 -0.000076 -0.016282 13 H 0.003250 -0.044252 0.392458 -0.009496 0.000418 0.000121 14 H 0.000907 -0.054284 0.395189 -0.016271 -0.000076 0.000331 15 H 0.000333 -0.000076 -0.016276 0.395193 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009502 0.392459 -0.044241 0.003249 7 8 9 10 11 12 1 C 0.392458 -0.043463 0.000474 -0.016278 -0.009486 0.395194 2 C -0.044233 0.407763 -0.000294 -0.000076 0.000417 -0.054312 3 C 0.003249 -0.043460 0.000474 0.000332 0.000121 0.000911 4 C 0.000121 0.000476 -0.043469 0.000907 0.003249 0.000333 5 C 0.000416 -0.000294 0.407762 -0.054299 -0.044240 -0.000076 6 C -0.009492 0.000472 -0.043451 0.395192 0.392459 -0.016282 7 H 0.468351 -0.002370 -0.000007 0.000226 -0.000080 -0.023484 8 H -0.002370 0.469724 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469721 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477421 -0.023486 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023486 0.468364 0.000227 12 H -0.023484 0.002374 -0.000006 -0.001574 0.000227 0.477449 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000907 0.000333 0.000120 2 C -0.044252 -0.054284 -0.000076 0.000417 3 C 0.392458 0.395189 -0.016276 -0.009502 4 C -0.009496 -0.016271 0.395193 0.392459 5 C 0.000418 -0.000076 -0.054304 -0.044241 6 C 0.000121 0.000331 0.000909 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468376 -0.023483 0.000227 -0.000080 14 H -0.023483 0.477387 -0.001573 0.000225 15 H 0.000227 -0.001573 0.477421 -0.023480 16 H -0.000080 0.000225 -0.023480 0.468355 Mulliken charges: 1 1 C -0.427158 2 C -0.219524 3 C -0.427200 4 C -0.427170 5 C -0.219529 6 C -0.427175 7 H 0.214939 8 H 0.208762 9 H 0.208762 10 H 0.217627 11 H 0.214927 12 H 0.217605 13 H 0.214933 14 H 0.217639 15 H 0.217615 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010762 3 C 0.005372 4 C 0.005393 5 C -0.010767 6 C 0.005378 APT charges: 1 1 C 0.064472 2 C -0.168845 3 C 0.064308 4 C 0.064471 5 C -0.168864 6 C 0.064332 7 H 0.004905 8 H 0.022903 9 H 0.022909 10 H 0.003698 11 H 0.004884 12 H 0.003670 13 H 0.004877 14 H 0.003704 15 H 0.003672 16 H 0.004904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073047 2 C -0.145942 3 C 0.072888 4 C 0.073048 5 C -0.145955 6 C 0.072914 Electronic spatial extent (au): = 587.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8213 YY= -35.7171 ZZ= -36.1421 XY= 0.0009 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9278 YY= 3.1764 ZZ= 2.7514 XY= 0.0009 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0009 ZZZ= -1.4126 XYY= 0.0002 XXY= 0.0018 XXZ= 2.2482 XZZ= -0.0002 YZZ= -0.0013 YYZ= 1.4202 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2042 YYYY= -307.7572 ZZZZ= -89.1424 XXXY= 0.0063 XXXZ= -0.0003 YYYX= -0.0065 YYYZ= -0.0015 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -116.4745 XXZZ= -75.9978 YYZZ= -68.2247 XXYZ= 0.0019 YYXZ= 0.0002 ZZXY= 0.0056 N-N= 2.288329577453D+02 E-N=-9.960118235597D+02 KE= 2.312138546664D+02 Exact polarizability: 63.750 0.004 74.231 0.000 -0.001 50.337 Approx polarizability: 59.560 0.005 74.150 0.000 -0.001 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8954 -5.6203 -4.2546 -0.0004 0.0005 0.0006 Low frequencies --- 4.9261 155.2182 381.9313 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2451355 1.1579972 0.3268663 Diagonal vibrational hyperpolarizability: 0.0046146 -0.0133655 0.5287350 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8954 155.2182 381.9313 Red. masses -- 8.4529 2.2249 5.3951 Frc consts -- 3.5132 0.0316 0.4637 IR Inten -- 1.6222 0.0000 0.0607 Raman Activ -- 26.9989 0.1937 42.0935 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2147 441.9195 459.2671 Red. masses -- 4.5462 2.1417 2.1543 Frc consts -- 0.4184 0.2464 0.2677 IR Inten -- 0.0000 12.2382 0.0041 Raman Activ -- 21.0854 18.1681 1.7870 Depolar (P) -- 0.7500 0.7500 0.1186 Depolar (U) -- 0.8571 0.8571 0.2120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.8330 494.2183 858.4400 Red. masses -- 1.7180 1.8144 1.4365 Frc consts -- 0.2140 0.2611 0.6237 IR Inten -- 2.7537 0.0412 0.1284 Raman Activ -- 0.6538 8.1929 5.1409 Depolar (P) -- 0.7493 0.1992 0.7300 Depolar (U) -- 0.8567 0.3322 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 0.04 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.04 0.01 7 1 0.03 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.14 0.00 -0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.12 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.03 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 15 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3663 872.1070 886.0623 Red. masses -- 1.2603 1.4574 1.0880 Frc consts -- 0.5561 0.6531 0.5033 IR Inten -- 15.8473 71.7469 7.4697 Raman Activ -- 1.1300 6.2527 0.6318 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2413 1085.2863 1105.9623 Red. masses -- 1.2295 1.0423 1.8272 Frc consts -- 0.6975 0.7234 1.3168 IR Inten -- 0.0000 0.0000 2.6463 Raman Activ -- 0.7786 3.8281 7.1305 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3275 1131.2516 1160.7354 Red. masses -- 1.0767 1.9123 1.2590 Frc consts -- 0.7948 1.4419 0.9994 IR Inten -- 0.2046 26.5299 0.1516 Raman Activ -- 0.0001 0.1138 19.2757 Depolar (P) -- 0.7490 0.7500 0.3201 Depolar (U) -- 0.8565 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6193 1188.2349 1198.1635 Red. masses -- 1.2212 1.2195 1.2364 Frc consts -- 0.9726 1.0145 1.0458 IR Inten -- 31.5190 0.0000 0.0000 Raman Activ -- 2.9731 5.4490 6.9430 Depolar (P) -- 0.7500 0.1495 0.7500 Depolar (U) -- 0.8571 0.2601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4948 1396.5963 1403.1703 Red. masses -- 1.2708 1.4485 2.0926 Frc consts -- 1.1117 1.6646 2.4275 IR Inten -- 20.3375 3.5347 2.1022 Raman Activ -- 3.2417 7.0458 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.7081 1423.6401 1583.0885 Red. masses -- 1.8757 1.3465 1.3350 Frc consts -- 2.2212 1.6079 1.9713 IR Inten -- 0.1067 0.0000 10.4228 Raman Activ -- 9.9417 8.8551 0.0181 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.8122 1671.4917 1687.1398 Red. masses -- 1.1981 1.2692 1.4823 Frc consts -- 1.8067 2.0893 2.4859 IR Inten -- 0.0000 0.5770 0.7156 Raman Activ -- 9.3291 3.5424 22.4167 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 -0.10 -0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 -0.10 -0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.03 0.16 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.07 -0.22 -0.03 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.02 0.16 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.07 -0.22 -0.03 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.05 -0.12 -0.36 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.11 -0.42 0.07 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.11 -0.42 0.07 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.05 -0.12 -0.36 31 32 33 A A A Frequencies -- 1687.2031 1747.7065 3301.8425 Red. masses -- 1.2578 2.8567 1.0714 Frc consts -- 2.1095 5.1410 6.8823 IR Inten -- 7.8009 0.0000 0.5127 Raman Activ -- 11.5453 22.2462 20.9358 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.03 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 -0.01 0.04 0.03 -0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.01 0.04 0.03 -0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.03 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.08 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.39 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.06 -0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.09 0.40 0.07 0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.00 0.17 -0.39 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.09 0.40 0.07 0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.03 -0.13 -0.25 -0.01 0.00 -0.20 -0.05 -0.21 0.13 14 1 -0.04 -0.22 0.05 -0.01 -0.30 0.08 0.00 -0.01 -0.18 15 1 0.04 -0.22 0.05 -0.01 0.30 -0.08 0.00 0.01 0.18 16 1 -0.03 -0.13 -0.25 -0.01 0.00 0.20 -0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.7980 3307.0671 3308.8067 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8062 6.9703 6.9336 IR Inten -- 0.0010 27.4388 30.9648 Raman Activ -- 26.8919 78.0377 1.9478 Depolar (P) -- 0.7500 0.6959 0.7500 Depolar (U) -- 0.8571 0.8207 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.40 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4501 3324.5526 3379.7901 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8454 6.9305 7.5043 IR Inten -- 30.8857 1.1903 0.0001 Raman Activ -- 0.2557 361.2183 23.5792 Depolar (P) -- 0.7381 0.0784 0.7500 Depolar (U) -- 0.8493 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8778 3396.8023 3403.6151 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5915 12.6466 40.0217 Raman Activ -- 36.0163 92.1060 98.0213 Depolar (P) -- 0.7500 0.7500 0.6021 Depolar (U) -- 0.8571 0.8571 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92595 480.18673 758.22794 X 1.00000 0.00010 0.00000 Y -0.00010 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11423 Rotational constants (GHZ): 4.53537 3.75842 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.6 (Joules/Mol) 95.30248 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.32 549.51 568.63 635.82 660.78 (Kelvin) 661.60 711.07 1235.10 1245.07 1254.77 1274.84 1411.79 1561.48 1591.23 1610.46 1627.62 1670.04 1672.75 1709.60 1723.89 1753.14 2009.39 2018.85 2039.76 2048.30 2277.71 2301.77 2404.90 2427.41 2427.51 2514.56 4750.61 4751.98 4758.13 4760.63 4773.06 4783.28 4862.76 4868.64 4887.23 4897.04 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257577D-56 -56.589093 -130.301202 Total V=0 0.185364D+14 13.268025 30.550758 Vib (Bot) 0.646781D-69 -69.189243 -159.314119 Vib (Bot) 1 0.130435D+01 0.115394 0.265704 Vib (Bot) 2 0.472758D+00 -0.325361 -0.749172 Vib (Bot) 3 0.452560D+00 -0.344324 -0.792835 Vib (Bot) 4 0.390584D+00 -0.408285 -0.940112 Vib (Bot) 5 0.370571D+00 -0.431128 -0.992710 Vib (Bot) 6 0.369942D+00 -0.431866 -0.994409 Vib (Bot) 7 0.334254D+00 -0.475923 -1.095853 Vib (V=0) 0.465453D+01 0.667876 1.537840 Vib (V=0) 1 0.189690D+01 0.278044 0.640220 Vib (V=0) 2 0.118811D+01 0.074858 0.172367 Vib (V=0) 3 0.117440D+01 0.069815 0.160754 Vib (V=0) 4 0.113447D+01 0.054794 0.126168 Vib (V=0) 5 0.112235D+01 0.050129 0.115427 Vib (V=0) 6 0.112198D+01 0.049984 0.115094 Vib (V=0) 7 0.110144D+01 0.041959 0.096615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134353 11.822284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003320 0.000051311 -0.000015406 2 6 -0.000001320 -0.000002072 0.000013531 3 6 -0.000002065 -0.000059741 0.000013237 4 6 -0.000015869 -0.000057278 -0.000017700 5 6 -0.000014576 0.000018237 -0.000000374 6 6 0.000017505 0.000042106 0.000015757 7 1 0.000008010 0.000012111 0.000014638 8 1 0.000028254 0.000000961 -0.000007492 9 1 0.000010379 0.000012233 -0.000021415 10 1 -0.000019739 -0.000006188 0.000002311 11 1 0.000001340 0.000018073 0.000002157 12 1 -0.000006363 -0.000004396 0.000012446 13 1 -0.000003781 -0.000015636 -0.000025086 14 1 0.000007080 0.000005529 0.000021838 15 1 -0.000011431 0.000002008 -0.000002808 16 1 0.000005896 -0.000017257 -0.000005632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059741 RMS 0.000019615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065679 RMS 0.000016840 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03117 0.03762 0.03993 Eigenvalues --- 0.04921 0.04997 0.05484 0.05884 0.06445 Eigenvalues --- 0.06456 0.06622 0.06645 0.06912 0.07537 Eigenvalues --- 0.08520 0.08741 0.10152 0.13077 0.13196 Eigenvalues --- 0.14245 0.16302 0.22104 0.38570 0.38605 Eigenvalues --- 0.38957 0.39086 0.39272 0.39609 0.39769 Eigenvalues --- 0.39805 0.39882 0.40183 0.40265 0.48032 Eigenvalues --- 0.48515 0.57792 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R13 R10 1 0.55522 -0.55522 0.14995 -0.14994 0.14994 R1 D21 D41 D34 D6 1 -0.14992 -0.11753 0.11747 0.11741 -0.11736 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048084 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R2 4.04417 -0.00002 0.00000 -0.00019 -0.00019 4.04398 R3 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R5 2.61052 0.00005 0.00000 0.00003 0.00003 2.61055 R6 2.03411 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R7 4.04400 -0.00002 0.00000 -0.00002 -0.00002 4.04398 R8 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61047 0.00007 0.00000 0.00008 0.00008 2.61055 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61049 0.00004 0.00000 0.00006 0.00006 2.61055 R14 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 A1 1.80439 -0.00001 0.00000 0.00003 0.00003 1.80442 A2 2.08807 0.00001 0.00000 0.00003 0.00003 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76412 -0.00001 0.00000 -0.00006 -0.00006 1.76406 A5 1.59518 0.00000 0.00000 -0.00006 -0.00006 1.59512 A6 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A7 2.12365 0.00005 0.00000 0.00014 0.00014 2.12379 A8 2.04998 -0.00002 0.00000 -0.00008 -0.00008 2.04989 A9 2.04996 -0.00002 0.00000 -0.00007 -0.00007 2.04989 A10 1.80451 -0.00001 0.00000 -0.00009 -0.00009 1.80442 A11 2.08790 0.00001 0.00000 0.00020 0.00020 2.08810 A12 2.07453 0.00000 0.00000 -0.00014 -0.00014 2.07439 A13 1.76389 0.00001 0.00000 0.00017 0.00017 1.76406 A14 1.59529 -0.00001 0.00000 -0.00017 -0.00017 1.59512 A15 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00165 A16 1.80444 -0.00001 0.00000 -0.00002 -0.00002 1.80442 A17 1.59536 0.00000 0.00000 -0.00024 -0.00024 1.59512 A18 1.76386 0.00000 0.00000 0.00020 0.00020 1.76406 A19 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07439 A20 2.08801 0.00001 0.00000 0.00009 0.00009 2.08810 A21 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12361 0.00005 0.00000 0.00018 0.00018 2.12379 A23 2.04992 -0.00002 0.00000 -0.00003 -0.00003 2.04989 A24 2.05005 -0.00003 0.00000 -0.00015 -0.00015 2.04989 A25 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A26 1.59508 0.00000 0.00000 0.00005 0.00005 1.59512 A27 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A28 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A29 2.08801 0.00001 0.00000 0.00009 0.00009 2.08810 A30 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 D1 -1.13047 0.00000 0.00000 0.00032 0.00032 -1.13015 D2 1.63775 0.00000 0.00000 0.00026 0.00026 1.63801 D3 -3.07231 0.00001 0.00000 0.00037 0.00037 -3.07194 D4 -0.30409 0.00001 0.00000 0.00030 0.00030 -0.30379 D5 0.60073 -0.00001 0.00000 0.00027 0.00027 0.60100 D6 -2.91424 0.00000 0.00000 0.00021 0.00021 -2.91404 D7 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D8 2.09743 -0.00001 0.00000 -0.00075 -0.00075 2.09669 D9 -2.16997 -0.00001 0.00000 -0.00073 -0.00073 -2.17070 D10 2.17138 0.00000 0.00000 -0.00068 -0.00068 2.17070 D11 -2.01507 0.00000 0.00000 -0.00073 -0.00073 -2.01580 D12 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D13 -2.09601 0.00000 0.00000 -0.00068 -0.00068 -2.09669 D14 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D15 2.01652 0.00000 0.00000 -0.00072 -0.00072 2.01580 D16 1.12981 0.00000 0.00000 0.00033 0.00033 1.13015 D17 3.07137 0.00001 0.00000 0.00057 0.00057 3.07194 D18 -0.60163 0.00002 0.00000 0.00064 0.00064 -0.60100 D19 -1.63841 0.00000 0.00000 0.00040 0.00040 -1.63801 D20 0.30315 0.00001 0.00000 0.00064 0.00064 0.30379 D21 2.91333 0.00001 0.00000 0.00070 0.00070 2.91404 D22 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D23 -2.09604 0.00000 0.00000 -0.00065 -0.00065 -2.09669 D24 2.17127 0.00001 0.00000 -0.00057 -0.00057 2.17070 D25 -2.16971 -0.00001 0.00000 -0.00099 -0.00099 -2.17070 D26 2.01670 -0.00001 0.00000 -0.00090 -0.00090 2.01580 D27 0.00082 0.00000 0.00000 -0.00082 -0.00082 0.00000 D28 2.09764 -0.00001 0.00000 -0.00095 -0.00095 2.09669 D29 0.00086 0.00000 0.00000 -0.00086 -0.00086 0.00000 D30 -2.01502 0.00000 0.00000 -0.00078 -0.00078 -2.01580 D31 -1.13051 0.00000 0.00000 0.00036 0.00036 -1.13015 D32 1.63769 0.00000 0.00000 0.00032 0.00032 1.63801 D33 0.60094 -0.00001 0.00000 0.00006 0.00006 0.60100 D34 -2.91405 -0.00001 0.00000 0.00001 0.00001 -2.91404 D35 -3.07203 0.00000 0.00000 0.00009 0.00009 -3.07194 D36 -0.30383 0.00000 0.00000 0.00005 0.00005 -0.30379 D37 1.12982 0.00000 0.00000 0.00032 0.00032 1.13015 D38 -0.60133 0.00001 0.00000 0.00033 0.00033 -0.60100 D39 3.07173 0.00000 0.00000 0.00021 0.00021 3.07194 D40 -1.63835 -0.00001 0.00000 0.00034 0.00034 -1.63801 D41 2.91369 0.00001 0.00000 0.00035 0.00035 2.91404 D42 0.30356 -0.00001 0.00000 0.00023 0.00023 0.30379 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-6.742309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6377 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0769 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3971 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6763 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4551 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4543 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3907 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6279 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8616 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0636 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4036 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6876 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3867 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.062 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8546 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6344 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6739 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4591 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3896 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3913 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.078 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8566 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6341 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6851 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.771 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8362 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0304 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4233 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4191 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9737 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0395 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1741 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3303 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.4107 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4547 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0408 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.0923 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0423 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5379 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7335 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9764 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4709 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8737 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.3691 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9218 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0424 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.0943 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.4046 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.315 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5483 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0472 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1858 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0491 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.452 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7735 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8327 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4312 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9627 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0146 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4085 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7342 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4534 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9973 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8705 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9419 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|RW1813|10-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.5884961313,2.5851167229,-0.1769337894|C,-1 .3348848921,1.4235199462,-0.2197545207|C,-0.7873107353,0.2242058042,-0 .632246516|C,0.6865504547,-0.1881696848,0.8634955557|C,0.5789075095,0. 8873688332,1.7236687228|C,0.8844676901,2.1725964903,1.3197834702|H,-1. 0286976562,3.485286282,0.2093645468|H,-2.2220032263,1.3809393775,0.388 3998995|H,-0.0640555009,0.7757484671,2.5796904003|H,1.6807775856,2.318 6379496,0.6136575972|H,0.7278011468,2.9928044844,1.9950746565|H,0.1718 064621,2.7404640868,-0.9198050519|H,-1.3785964319,-0.6713486161,-0.591 3624957|H,-0.0398883547,0.2335505419,-1.4038055765|H,1.4703896017,-0.1 880781383,0.1289043037|H,0.3796199082,-1.163511297,1.1918407274||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=6.375e-010|RMSF=1.9 61e-005|ZeroPoint=0.1518742|Thermal=0.1575032|Dipole=0.0448698,0.00446 25,-0.042962|DipoleDeriv=-0.0110654,-0.0471252,-0.1160794,-0.035651,0. 0644646,0.0266781,0.102558,-0.0513572,0.1400171,-0.0729955,0.039472,-0 .2042247,0.0888841,-0.0926893,0.0689347,-0.4613556,0.090954,-0.3408509 ,0.0042339,0.0976569,-0.093762,0.0038204,0.0514288,-0.0412268,0.114562 9,0.0004607,0.1372599,0.1417338,-0.052298,0.106641,0.0464772,0.0707028 ,-0.0147788,-0.1002721,-0.0520482,-0.0190231,-0.3284046,0.1123184,-0.4 687757,0.0623332,-0.0855126,0.0432569,-0.2116944,0.0218266,-0.0926749, 0.1399899,-0.005951,0.1189163,-0.0220003,0.0370102,0.0178565,-0.101122 8,0.0909393,0.0159966,0.0350412,0.0922607,0.0338791,0.0633379,-0.08140 87,-0.012183,0.0279467,0.0001334,0.0610814,-0.0499047,-0.0085331,0.083 3305,-0.0281869,0.0446385,-0.0136228,0.1853126,-0.0222494,0.0739757,0. 0667841,-0.0387702,0.1887216,-0.0190396,0.0413388,-0.0005187,0.0867362 ,0.0079868,-0.0393966,-0.0273849,-0.0595756,0.0519206,-0.0112056,0.037 3959,-0.0228848,0.1023574,-0.0157048,0.0010837,0.0531029,-0.033995,0.0 021751,-0.0231424,-0.0231869,-0.0860588,0.0030776,-0.1161303,-0.015264 ,0.0046154,-0.0082159,0.1049258,0.0112913,0.0142638,-0.0058824,0.07317 01,0.0536979,-0.0078692,0.00534,-0.1114768,-0.0080435,-0.0820547,-0.03 64812,-0.0353331,-0.0046479,-0.0472762,0.0457709,-0.0006795,-0.0277711 ,0.1016086,-0.032207,0.0382069,0.0047918,0.0558207,-0.0482614,-0.02641 43,-0.0193963,0.043049,0.0755619,-0.0202826,0.0164843,0.019063,0.10269 4,0.0052998,0.013928,0.0589897,0.0089549,0.0232047,-0.0023739,-0.09665 59,0.0519082,0.0248565,0.081729,0.0523795|Polar=56.856911,0.1437033,73 .7152062,6.8283372,2.6088746,57.746141|PolarDeriv=-3.3054238,-5.109014 4,-1.5353606,-1.9101852,3.9806461,-2.9483677,0.5468303,-3.9583115,2.90 52642,0.8465792,-3.6631991,0.4759452,-0.5677966,-0.5425123,-6.4891634, -4.8551699,3.4466249,-1.9498026,-2.7528472,1.779589,-0.26221,-4.346951 6,0.4599021,0.3010735,2.6134113,7.6537693,-2.7911339,2.0542025,1.10326 ,0.9366046,-5.0344797,2.374487,4.0560659,0.3139142,1.5439036,-1.760811 5,-1.7366962,5.1373124,-0.5099982,-0.6783782,-2.8959478,-5.8112945,-1. 3144306,-4.4563858,2.5923345,-0.6857703,-1.070244,-0.2932059,-0.818218 7,0.1537269,-3.4243575,-5.7309666,-4.140898,-5.339627,2.3173903,-4.579 2907,5.7687076,4.4389283,0.7934616,0.9851117,-1.3024517,3.7494163,-2.3 176002,-0.537157,3.355671,-0.1783808,3.6365579,-3.8793239,-0.3361949,1 .0844375,5.1537321,4.5024754,2.0954854,-0.6417402,-4.1301305,-0.294122 6,-2.5145886,4.7314048,-0.3103256,-1.0086864,3.6348596,-1.7456315,-7.2 51051,-4.0960535,-0.496565,-1.0507056,0.6958009,4.1424881,-2.4809265,2 .555038,3.7886658,3.323332,4.3742134,6.1119761,0.6694103,1.1443538,-0. 1008783,1.1373536,-3.0228965,0.7326471,4.6263535,2.273503,5.2148169,3. 6849386,2.060661,2.0249323,-4.3821316,1.0901811,-1.8886197,2.8326342,- 2.1938852,0.4849079,-0.7184239,0.4850832,1.0355205,-2.8164357,8.177406 6,-0.4968583,0.6493585,0.1906217,0.5398775,-0.6727274,1.9243557,-0.198 3421,1.3377149,1.0198363,-7.0891057,0.0573064,-0.5182587,1.987284,-0.1 82281,-0.3019606,-0.3457793,-1.2764541,0.1603468,0.0996631,0.4324476,- 0.133803,3.7581185,-0.1085333,-0.264673,-2.5087345,-0.0811104,1.613710 1,-1.834441,-0.3672773,0.1682443,2.6291723,0.6653338,-3.7471668,0.0106 238,-0.4904259,-0.5514764,0.2044697,1.315401,-0.482661,0.3607396,0.334 9274,0.6304585,-2.087759,-0.7589173,6.6500333,5.4483382,1.6694805,0.59 67091,-2.1333272,0.0271233,0.2805403,0.6803655,1.8319562,1.767266,-0.0 013896,-0.2665518,0.1110375,-2.46735,-1.3340931,-0.9143788,1.4102959,1 .3525388,-1.4370722,-0.2473725,1.2098487,-0.4581164,0.4100896,-0.03818 67,-0.3489757,0.6556291,0.9176144,5.8416426,0.4318882,3.5612016,2.1881 528,-0.5469281,0.1955605,2.4953744,0.2673465,3.6533514,4.1280348,2.330 9893,1.7059432,1.5026085,-1.5396583,-1.6483675,1.8148018,-0.0790408,0. 6081645,2.3158401,-0.5897134,-1.3733368,0.5042746,-0.4800799,-0.612026 8,-0.776302,2.4837252,1.6750375,-4.2482361,-3.1645661,-3.3362215,-2.50 93532,-0.6942964,-0.5278954,0.5059236,-1.8152699,-3.3549576,-6.5799252 ,-0.7254527,-1.5943953,-0.9161272,0.0541592,-0.3782358,-0.0621301,-0.3 714364,-1.3874732,-0.1061156,1.859303,-1.177444,0.5700343,-1.8071352,1 .1522607,2.8711679,0.033515,0.3791574,-1.2145887,-0.1685082,-1.6629217 ,-0.2076588,-0.3891252,-0.2061625,-0.4592422,2.4084916,-1.0559313,-5.4 592841,4.8965153,-1.2389303,0.6298381,-2.6291144,0.433014,0.4482978,-0 .1353575,1.2080539,-1.7352037,0.3199511,-0.5176085,0.3002576,-2.126267 ,1.538044,-1.0313993,1.8164989,-1.3795311,-2.4611498,-0.7176152,-1.265 5277,-1.4930423,-0.0291891,0.344539,-0.4099931,-0.1723618,-0.1238286,- 9.1821357,0.26108,2.3556151,-0.6725069,-0.6374595,0.5026362,1.8951248, -0.1997218,-2.4959838,1.2027897|HyperPolar=-4.8540492,-1.1890404,-27.7 98375,-8.3508291,-16.4876455,-4.5933788,25.6599485,14.3674239,7.711459 1,8.3336085|PG=C01 [X(C6H10)]|NImag=1||0.46080417,0.05942045,0.7684995 7,-0.31660546,0.06140205,0.34493644,-0.18680741,-0.14829178,0.04412655 ,0.63777488,-0.05758480,-0.31119550,0.04961191,0.05320432,0.71263024,0 .05665523,0.00192286,-0.07250483,-0.23361370,0.08862036,0.37648913,0.0 7999548,0.01132301,0.03338608,-0.15997467,0.01208353,0.06171778,0.4693 6920,-0.04963753,-0.07222548,-0.05711609,0.10252849,-0.28233080,-0.091 71849,0.11113821,0.72405102,0.02739265,0.01197796,0.02557392,0.0760926 5,-0.13951465,-0.12814239,-0.29869515,0.14870878,0.38069849,-0.0427776 2,-0.02165500,-0.03028425,-0.00854146,0.07035998,0.00279048,0.04261703 ,-0.04589531,0.03508986,0.36177635,-0.02744316,-0.01382957,-0.02262591 ,0.00298615,0.02391209,0.00814204,0.02112220,-0.03789181,0.01322960,0. 04894926,0.76733217,-0.08122022,-0.03330248,-0.05310465,-0.00372048,0. 10966930,0.00971008,0.09992919,-0.07294727,0.03989266,-0.32159141,0.06 149125,0.44512609,-0.00208249,0.00569059,-0.00376968,-0.01087268,-0.00 318437,-0.02850726,-0.01836114,0.00815100,-0.01487959,-0.08532602,0.02 456129,0.06922211,0.38043408,0.10392615,0.02750424,0.07815045,-0.00618 734,-0.11078014,-0.01680283,-0.08934154,0.06794157,-0.05214858,0.06875 795,-0.28205874,-0.05898324,0.07627254,0.71986834,0.00715791,0.0066076 1,-0.00034179,-0.01319413,-0.01813145,-0.01501901,-0.02975645,0.019741 57,-0.02450251,0.07089857,-0.15228441,-0.20309348,-0.24115727,0.041013 94,0.62660988,0.03998956,0.01650018,0.04154415,-0.01873115,-0.05587951 ,-0.02163583,-0.03111581,0.03132375,-0.01503804,0.02679904,0.01876017, 0.03254054,-0.11064663,-0.12790727,0.05374793,0.37726738,-0.07234016,- 0.04098953,-0.05375889,0.01227961,0.07173058,0.01658043,0.05523486,-0. 05273005,0.02953468,-0.04751587,-0.07072215,-0.06437865,-0.08339149,-0 .31567580,0.09013382,0.13874814,0.73054933,0.08995958,0.02293234,0.045 61295,-0.01906834,-0.08461955,-0.02792085,-0.05781772,0.04810006,-0.02 587256,0.02512742,-0.00051258,0.07726158,0.05358959,-0.00306477,-0.144 16028,-0.29927621,0.11345877,0.46632840,-0.11047115,0.11203762,0.06448 651,0.01424396,-0.02758756,-0.00944937,-0.00357954,-0.00159419,0.00199 246,0.00154774,0.00167251,0.00265466,-0.00038384,-0.00347443,0.0000334 2,-0.00594897,0.00750482,-0.00142001,0.11260774,0.09732836,-0.28056457 ,-0.09892343,0.01865872,-0.01837013,-0.01117088,-0.00419344,-0.0042405 2,0.00018905,-0.00100862,-0.00039357,-0.00110384,0.00028402,0.00152678 ,-0.00000590,0.00126864,-0.00317515,-0.00011325,-0.10992950,0.29706185 ,0.06324017,-0.09051286,-0.08710163,0.00093010,-0.00934560,-0.00087764 ,-0.00317921,0.00371287,0.00279409,0.00374987,0.00270166,0.00555571,-0 .00109843,-0.00676331,-0.00031401,-0.00772379,0.01246721,-0.00448121,- 0.06103386,0.10689891,0.09155996,-0.01426506,-0.00102338,0.01492739,-0 .25874130,-0.01107427,0.13922635,-0.00945392,-0.00174873,0.01088544,0. 00097249,0.00030965,0.00042875,0.00129454,-0.00034028,0.00090760,0.000 88079,-0.00046658,0.00015622,-0.00044733,0.00026997,-0.00312552,0.2759 4971,-0.02863728,0.00010596,0.02196305,-0.01307198,-0.07119008,0.00358 867,0.02919501,0.00288540,-0.02394742,-0.00000197,0.00045523,0.0008057 1,-0.00057698,-0.00064952,-0.00034357,-0.00038746,0.00097135,-0.000722 11,0.00138645,0.00086842,0.00139232,0.01469531,0.07398355,-0.00157517, -0.00385846,0.00460732,0.14950651,0.00274386,-0.15097603,0.01016048,0. 00330605,-0.00295134,0.00097309,0.00024362,0.00055606,0.00209546,-0.00 043064,0.00061796,0.00085978,-0.00027683,0.00016522,-0.00280749,0.0012 1563,-0.00327538,-0.16379776,0.00052487,0.14411890,0.00040108,0.000130 92,0.00096909,0.00056660,-0.00050723,0.00207404,0.00023066,-0.00041704 ,0.00082818,0.00202273,-0.00379868,0.00167789,-0.16206651,-0.02185807, 0.15233238,-0.00144904,0.00216808,0.00761652,-0.00006634,-0.00008134,- 0.00005264,-0.00036162,0.00019402,-0.00077925,0.15608789,0.00075507,0. 00051919,0.00007623,-0.00028314,-0.00062709,-0.00057661,-0.00079654,0. 00093974,-0.00032322,0.02155921,0.00471502,-0.02584086,-0.01988089,-0. 07393922,0.02074508,-0.02650979,-0.00241154,0.02980873,0.00002367,-0.0 0007110,-0.00000818,0.00020600,0.00010739,0.00017213,0.02557296,0.0773 8884,0.00045843,0.00031052,0.00107416,0.00088506,-0.00047471,0.0013237 4,0.00009208,-0.00045530,0.00083680,0.01794090,0.00233878,-0.01628314, 0.14204724,0.02160863,-0.24491150,0.00858349,0.00018575,-0.00566389,-0 .00018535,0.00010576,-0.00019779,-0.00083919,0.00017737,-0.00039433,-0 .16730009,-0.02179267,0.26058281,-0.02179285,-0.00267216,-0.00486023,0 .00242196,0.00973646,0.00164782,0.00624009,-0.00658995,0.00247489,-0.0 0626362,-0.00167854,-0.01011376,-0.00002256,0.01459029,0.00632270,-0.2 1536850,-0.04590046,0.17441303,-0.00013748,0.00014951,-0.00032803,0.00 013714,0.00035110,0.00003307,0.00518311,-0.00104073,0.00246655,0.22881 565,0.00377744,-0.00023068,0.00189943,-0.00057026,-0.00118549,-0.00046 994,-0.00088107,0.00102910,-0.00012715,0.00124094,0.00192308,0.0020170 4,-0.02973468,-0.00256196,0.02671385,-0.03032728,-0.07100025,0.0172178 8,0.00012589,0.00002739,-0.00008421,0.00000523,-0.00005640,-0.00008541 ,-0.00240877,-0.00537138,0.00073877,0.03545601,0.07078980,-0.01819806, -0.00211394,-0.00806728,0.00122113,0.00922000,0.00228489,0.00634528,-0 .00586722,0.00228494,-0.00737015,-0.00309659,-0.00890081,0.01160679,0. 01305314,-0.00665673,0.16177005,0.01295362,-0.17925998,-0.00027389,0.0 0032294,0.00012233,0.00019027,-0.00000621,0.00042431,0.00452825,0.0014 9106,0.00352555,-0.17209881,-0.03032273,0.20389709,-0.00695441,-0.0084 0404,-0.01044427,0.00155896,0.00660315,0.00074920,0.00440192,-0.004908 86,0.00282119,0.00126609,-0.00464045,-0.00303171,0.00347604,0.00304172 ,-0.00394501,-0.05597340,0.02290008,0.04576672,0.00081633,-0.00027715, 0.00095499,-0.00020319,0.00005430,-0.00002368,-0.00332168,0.00074805,- 0.00314916,-0.00074376,0.02098651,0.01601373,0.05462301,0.00213089,0.0 0111531,0.00300832,-0.00028315,-0.00128816,-0.00023139,-0.00089488,0.0 0119287,-0.00022345,-0.00258383,-0.00422314,0.00460285,0.00660288,-0.0 2271574,-0.02805341,0.03097063,-0.24106562,-0.14565596,-0.00020705,0.0 0105816,0.00005447,-0.00001763,-0.00008677,0.00008651,0.00085595,0.001 10861,0.00108924,-0.00118866,0.00617009,0.00472244,-0.03530491,0.25956 858,-0.00294639,-0.00532500,-0.00775932,0.00102064,0.00343754,0.000565 05,0.00210065,-0.00271280,0.00110695,0.00198193,0.00054596,-0.00206622 ,-0.00061927,0.01912494,0.01423787,0.04520001,-0.16058733,-0.18111082, -0.00034998,0.00034999,0.00094838,-0.00020477,0.00002623,-0.00004649,- 0.00311101,-0.00007744,-0.00064122,0.00124690,-0.01702151,-0.01172641, -0.04371849,0.16144043,0.18704718,-0.19748403,-0.02729868,0.16355291,- 0.01763752,-0.01285514,0.01531880,-0.00697309,0.00733810,-0.00571718,0 .00318661,0.00299238,0.00723868,-0.00020677,-0.00894898,-0.00123704,-0 .00631630,0.00845452,-0.01605386,-0.00787801,-0.00351838,0.00885807,0. 00193383,-0.00478281,0.00369970,0.00040806,-0.00015310,0.00016178,0.00 144611,0.00098484,-0.00325325,0.00008565,-0.00023721,-0.00036568,0.228 44577,-0.03513732,-0.07612341,0.02016389,-0.02363587,0.00482430,0.0253 8527,0.00309908,-0.00106575,0.00246651,-0.00160854,-0.00121048,-0.0030 6692,0.00047979,0.00395797,0.00066026,0.00086972,-0.00374633,0.0064761 9,0.02090635,0.00739304,-0.02129132,-0.00347547,-0.00377048,-0.0016071 7,-0.00002807,0.00007275,-0.00007805,-0.00044642,0.00080389,-0.0002378 0,0.00016790,0.00010685,0.00003331,0.03808723,0.06918941,0.17832289,0. 03201214,-0.19205007,-0.00516053,-0.01515283,0.00356929,-0.00883426,0. 00627469,-0.00518628,0.00368302,0.00374809,0.00756967,-0.00104211,-0.0 0988196,-0.00023388,-0.00303831,0.00935528,-0.02001565,0.00693727,0.00 283960,-0.00581389,0.00162540,-0.00241527,0.00517967,-0.00005472,-0.00 037259,0.00002624,0.00014631,0.00026328,0.00132397,-0.00031411,0.00000 379,-0.00018377,-0.17138010,-0.02764355,0.20587540,-0.00260889,0.00067 835,0.00217565,0.01495736,0.02291937,0.00153919,-0.15299044,-0.1550689 3,0.02192466,-0.00694213,-0.00549817,-0.00375363,0.00017049,0.00321765 ,0.00133541,0.00120707,-0.00271442,0.00178628,0.00025784,0.00069191,0. 00014513,-0.00048517,0.00003806,-0.00308869,-0.00004976,0.00004746,-0. 00019184,-0.00023761,0.00013211,-0.00020602,-0.00028961,0.00007334,-0. 00028888,-0.00002858,-0.00000199,0.00014433,0.15712803,0.00511132,-0.0 0287453,-0.00260979,-0.02380950,-0.02389708,0.00271708,-0.14068088,-0. 27529888,0.00694532,0.00302149,0.00149524,0.00283051,-0.00006613,-0.00 159131,-0.00051269,-0.00050693,0.00148345,-0.00100453,-0.00092968,-0.0 0113861,-0.00013602,0.00119348,0.00104287,0.00104296,0.00009273,-0.000 07782,-0.00002155,0.00017462,-0.00002824,0.00011477,0.00009841,-0.0000 3892,0.00007390,0.00004176,0.00038715,-0.00013223,0.15466984,0.2968034 1,-0.00215226,-0.00533429,0.00045886,-0.00632557,0.00062790,0.00393180 ,0.02485385,-0.00157424,-0.04985380,-0.00924669,-0.00874313,-0.0081646 9,-0.00000712,0.00644189,0.00225815,0.00315987,-0.00501431,0.00400780, -0.00021620,-0.00070564,0.00096546,-0.00299223,0.00088699,-0.00341072, -0.00001333,0.00006650,-0.00020830,-0.00070948,0.00011300,-0.00052775, -0.00047770,0.00007931,-0.00030641,-0.00028810,-0.00077045,0.00064110, -0.01981314,-0.00817350,0.04731854,-0.00800436,-0.00329518,-0.00791797 ,-0.01147799,0.01005602,0.01535206,-0.19433969,-0.01484481,0.16422378, -0.00709256,-0.00091422,-0.01813176,0.00126434,0.00892592,0.00217719,0 .00253584,-0.00605439,0.00566036,-0.00002279,0.00008723,-0.00015670,0. 00291647,0.00191985,0.00489632,0.00042143,0.00001014,0.00020201,-0.000 96134,-0.00000112,-0.00101797,-0.00051003,0.00008033,-0.00022217,0.002 38929,-0.00006660,0.00081716,-0.01081301,0.00162305,0.01358764,0.22213 572,0.00191826,0.00184610,0.00141962,0.02631436,0.00274581,-0.02712908 ,-0.01262328,-0.06630597,0.00127815,0.00142433,-0.00044014,0.00422576, -0.00024664,-0.00122125,-0.00083725,-0.00023724,0.00118443,-0.00077770 ,-0.00001174,0.00010254,0.00059636,0.00144580,-0.00466178,-0.00292142, -0.00003588,-0.00009765,-0.00000175,0.00003606,-0.00009730,-0.00001164 ,0.00013073,-0.00003516,0.00013709,-0.00068899,-0.00041760,0.00049263, -0.01959100,0.00247185,0.02209219,0.00194032,0.06410266,-0.00980069,-0 .00196562,-0.00708682,0.00710745,0.01584500,-0.00050003,0.17874247,-0. 01303920,-0.20499846,-0.00385794,-0.00093965,-0.02255595,0.00055154,0. 00982163,0.00347992,0.00300126,-0.00707824,0.00583422,0.00014949,-0.00 010582,0.00092262,0.00263753,-0.00174811,0.00507901,0.00000399,0.00032 831,0.00018208,-0.00129112,-0.00000311,-0.00106118,-0.00072502,0.00012 700,-0.00024909,0.00057103,-0.00096882,0.00043503,-0.00107569,-0.00065 709,0.00204237,-0.17589833,0.00072917,0.21726824,0.00698256,0.00406615 ,0.00442754,0.00082356,-0.00969791,-0.00207370,-0.02069402,0.00756666, -0.00288744,-0.20959824,0.00074961,0.18164665,0.00195418,-0.01467233,- 0.00346089,-0.00545241,0.00640499,-0.00842560,-0.00025114,0.00014066,- 0.00070883,0.00006974,-0.00035824,-0.00010182,0.00525546,-0.00148360,0 .00196131,0.00042206,0.00052921,0.00080295,0.00073719,-0.00011409,0.00 016207,-0.00087173,0.00055884,-0.00114353,-0.00015829,0.00001945,-0.00 033921,0.00143845,0.00027049,0.00022224,0.22363494,-0.00283853,-0.0012 6566,-0.00181082,0.00033522,0.00386048,0.00081431,0.00638603,-0.003137 51,0.00114148,-0.00916312,-0.07055786,-0.00404515,0.02409174,0.0092511 7,-0.02028284,0.00251894,-0.00123628,0.00289794,-0.00000604,-0.0000340 7,0.00020797,-0.00009343,0.00004904,-0.00007505,-0.00095288,-0.0032168 7,-0.00387556,-0.00092942,-0.00036209,-0.00030922,-0.00070339,0.000293 29,0.00001923,0.00049181,-0.00038882,0.00051144,0.00003412,0.00012181, 0.00014072,0.00018086,0.00079528,-0.00049228,0.00477131,0.06252254,0.0 0677372,0.00339905,0.00382826,-0.00021944,-0.00898573,-0.00116510,-0.0 1683443,0.00742954,-0.00624499,0.16500767,0.00266344,-0.18551894,0.019 96827,-0.00900032,-0.02044608,-0.00616681,0.00758563,-0.00653906,-0.00 023091,0.00012347,-0.00050730,0.00015518,-0.00018791,0.00038911,0.0042 3056,-0.00498945,0.00130071,0.00047019,-0.00089712,0.00234690,-0.00033 650,0.00004187,-0.00003016,-0.00087567,0.00047388,-0.00085636,-0.00034 658,-0.00026827,0.00004510,-0.00333202,0.00059454,0.00134376,-0.175089 56,0.00340518,0.21736436,0.00507543,0.00279296,0.00428598,0.00043691,- 0.00659203,-0.00179109,-0.00537204,0.01265915,-0.00650836,-0.07364643, -0.07812999,0.04622451,0.00137495,-0.00600198,-0.00216231,0.00232251,0 .00468827,-0.00201398,-0.00028702,0.00012939,-0.00047131,-0.00019713,- 0.00001738,-0.00005054,-0.00326207,0.00122525,-0.00313323,0.00086160,0 .00068502,-0.00006029,0.00103088,0.00011737,0.00011442,-0.00049931,0.0 0023136,-0.00070874,0.00088270,-0.00005303,0.00097969,0.00012023,-0.00 004557,-0.00033821,-0.00429231,-0.02412322,0.00682634,0.07545109,-0.00 074914,-0.00029145,-0.00085002,-0.00017385,0.00116098,0.00032822,-0.00 017029,-0.00281291,0.00081293,-0.08588090,-0.31850536,0.07802599,-0.00 905269,-0.01885638,0.01483539,0.00079530,-0.00316644,-0.00442147,0.000 08287,-0.00005046,0.00010973,0.00011433,-0.00005418,-0.00008065,0.0010 7329,0.00096113,0.00014476,-0.00004769,0.00015042,0.00008737,-0.000492 05,-0.00116025,0.00053546,0.00009267,-0.00001248,0.00009749,0.00037229 ,0.00113961,-0.00013293,0.00035261,0.00002816,0.00014681,0.00124879,0. 00330556,-0.00138780,0.09243445,0.33816405,0.00253766,0.00184813,0.001 92448,0.00041209,-0.00355135,-0.00076807,-0.00221063,0.00815704,-0.005 43552,0.04510763,0.09309781,-0.08598397,-0.00800029,-0.03213897,0.0124 7550,0.00247190,-0.00116095,-0.00418586,-0.00028673,0.00008341,-0.0002 9970,-0.00018065,0.00000541,-0.00008329,-0.00294985,0.00129298,-0.0005 5191,0.00017997,0.00004792,-0.00000985,-0.00014019,-0.00109203,0.00021 447,-0.00023008,0.00000477,-0.00028045,-0.00028617,-0.00020885,0.00080 250,-0.00023960,0.00011332,-0.00013573,0.00500782,0.02175266,-0.005310 22,-0.04119288,-0.08825129,0.08762762||0.00000332,-0.00005131,0.000015 41,0.00000132,0.00000207,-0.00001353,0.00000207,0.00005974,-0.00001324 ,0.00001587,0.00005728,0.00001770,0.00001458,-0.00001824,0.00000037,-0 .00001751,-0.00004211,-0.00001576,-0.00000801,-0.00001211,-0.00001464, -0.00002825,-0.00000096,0.00000749,-0.00001038,-0.00001223,0.00002142, 0.00001974,0.00000619,-0.00000231,-0.00000134,-0.00001807,-0.00000216, 0.00000636,0.00000440,-0.00001245,0.00000378,0.00001564,0.00002509,-0. 00000708,-0.00000553,-0.00002184,0.00001143,-0.00000201,0.00000281,-0. 00000590,0.00001726,0.00000563|||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:20:49 2015.