Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \Boat3_TS_opt+frq_6-31.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=qst2 freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=4,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=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 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 H 1.76188 3.43608 -0.57498 H 1.84794 1.40913 0.73728 H 0.30428 0.92733 2.23418 H -2.49705 1.63398 1.28115 H -1.56717 2.39705 2.65322 H 0.67254 2.62324 -1.79242 H 1.24383 -0.65863 -0.57515 H 0.08126 0.26768 -1.50368 H -1.51161 -0.22947 0.04095 H -0.3226 -1.14753 0.94383 ----- boat2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 C 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 H -0.3226 -1.14753 0.94383 H 0.30428 0.92733 2.23418 H 1.84794 1.40913 0.73728 H 0.08126 0.26768 -1.50368 H 1.24383 -0.65863 -0.57515 H -1.51161 -0.22947 0.04095 H -1.56717 2.39705 2.65322 H -2.49705 1.63398 1.28115 H 0.67254 2.62324 -1.79242 H 1.76188 3.43608 -0.57498 Iteration 1 RMS(Cart)= 0.11213825 RMS(Int)= 0.66663153 Iteration 2 RMS(Cart)= 0.06577593 RMS(Int)= 0.65093386 Iteration 3 RMS(Cart)= 0.05709450 RMS(Int)= 0.64011432 Iteration 4 RMS(Cart)= 0.05334970 RMS(Int)= 0.63350097 Iteration 5 RMS(Cart)= 0.05020994 RMS(Int)= 0.63069253 Iteration 6 RMS(Cart)= 0.04554704 RMS(Int)= 0.63140418 Iteration 7 RMS(Cart)= 0.04026691 RMS(Int)= 0.63493952 Iteration 8 RMS(Cart)= 0.03630120 RMS(Int)= 0.63982429 Iteration 9 RMS(Cart)= 0.03414211 RMS(Int)= 0.64362632 Iteration 10 RMS(Cart)= 0.01156342 RMS(Int)= 0.64601970 Iteration 11 RMS(Cart)= 0.00165590 RMS(Int)= 0.64694129 Iteration 12 RMS(Cart)= 0.00059061 RMS(Int)= 0.64728083 Iteration 13 RMS(Cart)= 0.00022858 RMS(Int)= 0.64740563 Iteration 14 RMS(Cart)= 0.00009093 RMS(Int)= 0.64745167 Iteration 15 RMS(Cart)= 0.00003767 RMS(Int)= 0.64746875 Iteration 16 RMS(Cart)= 0.00001629 RMS(Int)= 0.64747513 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.64747754 Iteration 18 RMS(Cart)= 0.00000340 RMS(Int)= 0.64747846 Iteration 19 RMS(Cart)= 0.00000161 RMS(Int)= 0.64747882 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.64747896 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.64747902 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.64747904 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.64747905 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64747905 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747906 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747906 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6662 0.1822 0.1791 0.9831 2 7.6317 5.3146 -2.3487 -2.3171 0.9865 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6720 -0.1822 -0.1794 0.9852 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 5.2513 2.3487 2.3171 0.9865 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6720 -0.1822 -0.1794 0.9852 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6662 0.1822 0.1791 0.9831 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 1.0158 1.4732 0.4638 0.4574 0.9862 18 2.1270 2.0810 -0.1038 -0.0460 0.4427 19 2.1262 2.0987 -0.1035 -0.0275 0.2657 20 1.9097 1.8023 -0.0094 -0.1074 21 1.7989 1.8406 0.0553 0.0417 0.7534 22 2.0300 2.0122 -0.0750 -0.0178 0.2370 23 2.1783 2.1787 0.0000 0.0004 24 2.0888 2.0529 -0.0364 -0.0359 0.9850 25 2.0160 2.0515 0.0364 0.0356 0.9770 26 1.9434 1.4853 -0.4638 -0.4581 0.9877 27 1.9194 2.0615 0.1038 0.1422 1.3696 28 1.9192 2.0798 0.1035 0.1606 1.5514 29 1.8910 1.9848 0.0094 0.0939 30 1.9096 1.8338 -0.0553 -0.0758 1.3692 31 1.8800 1.9498 0.0750 0.0698 0.9311 32 1.9434 1.4853 -0.4638 -0.4581 0.9877 33 1.9096 1.8338 -0.0553 -0.0758 1.3692 34 1.8910 1.9848 0.0094 0.0939 35 1.9192 2.0798 0.1035 0.1606 1.5514 36 1.9194 2.0615 0.1038 0.1422 1.3696 37 1.8800 1.9498 0.0750 0.0698 0.9311 38 2.1783 2.1787 0.0000 0.0004 39 2.0160 2.0515 0.0364 0.0356 0.9770 40 2.0888 2.0529 -0.0364 -0.0359 0.9850 41 1.0158 1.4732 0.4638 0.4574 0.9862 42 1.7989 1.8406 0.0553 0.0417 0.7534 43 1.9097 1.8023 -0.0094 -0.1074 44 2.1262 2.0987 -0.1035 -0.0275 0.2657 45 2.1270 2.0810 -0.1038 -0.0460 0.4427 46 2.0300 2.0122 -0.0750 -0.0178 0.2370 47 1.4800 1.7444 0.2607 0.2643 1.0141 48 -1.6427 -1.3859 0.2603 0.2568 0.9864 49 3.1260 -2.7571 -2.6558 -5.8831 2.2152 50 0.0033 0.3958 0.4854 0.3925 0.8086 51 -0.0191 -0.0821 -0.0496 -0.0631 1.2724 52 3.1414 3.0708 -0.0499 -0.0706 1.4147 53 0.0000 0.0000 0.0000 0.0000 54 -2.0863 -2.0921 -0.0194 -0.0058 0.3008 55 2.0265 2.0727 0.0432 0.0462 1.0685 56 -2.0265 -2.0727 -0.0432 -0.0462 1.0685 57 2.1704 2.1184 -0.0626 -0.0520 0.8306 58 0.0000 0.0000 0.0000 0.0000 59 2.0863 2.0921 0.0194 0.0058 0.3008 60 0.0000 0.0000 0.0000 0.0000 61 -2.1704 -2.1184 0.0626 0.0520 0.8306 62 -2.0013 -1.7506 0.2607 0.2508 0.9620 63 2.1856 2.5371 -2.6558 0.3515 -0.1324 64 0.1182 0.0739 -0.0496 -0.0443 0.8932 65 1.1221 1.3797 0.2603 0.2576 0.9897 66 -0.9742 -0.6158 0.4854 0.3584 0.7383 67 -3.0416 -3.0790 -0.0499 -0.0374 0.7496 68 0.0000 0.0000 0.0000 0.0000 69 2.1251 2.0753 -0.0194 -0.0498 2.5654 70 -2.1129 -2.0703 0.0432 0.0426 0.9865 71 2.1129 2.0703 -0.0432 -0.0426 0.9865 72 -2.0451 -2.1375 -0.0626 -0.0924 1.4757 73 0.0000 0.0000 0.0000 0.0000 74 -2.1251 -2.0753 0.0194 0.0498 2.5654 75 0.0000 0.0000 0.0000 0.0000 76 2.0451 2.1375 0.0626 0.0924 1.4757 77 2.0013 1.7506 -0.2607 -0.2508 0.9620 78 -1.1221 -1.3797 -0.2603 -0.2576 0.9897 79 -0.1182 -0.0739 0.0496 0.0443 0.8932 80 3.0416 3.0790 0.0499 0.0374 0.7496 81 -2.1856 -2.5371 2.6558 -0.3515 -0.1324 82 0.9742 0.6158 -0.4854 -0.3584 0.7383 83 -1.4800 -1.7444 -0.2607 -0.2643 1.0141 84 0.0191 0.0821 0.0496 0.0631 1.2724 85 -3.1260 2.7571 2.6558 5.8831 2.2152 86 1.6427 1.3859 -0.2603 -0.2568 0.9864 87 -3.1414 -3.0708 0.0499 0.0706 1.4147 88 -0.0033 -0.3958 -0.4854 -0.3925 0.8086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.8124 4.0385 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) 1.414 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.7789 1.5528 4.0385 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) 1.414 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) 1.4109 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) 84.4061 58.1984 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.2345 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.2469 121.8227 109.9611 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.265 109.4171 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.459 103.0701 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.2912 116.3095 107.7151 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8275 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6244 119.6796 115.5066 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.545 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.1 111.3488 58.1984 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.1181 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.1622 109.9611 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7227 108.3445 109.4171 estimate D2E/DX2 ! ! A14 A(4,3,14) 105.0706 109.4122 103.0701 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.7161 107.7151 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 85.1 111.3488 58.1984 estimate D2E/DX2 ! ! A17 A(3,4,15) 105.0706 109.4122 103.0701 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.7227 108.3445 109.4171 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.1622 109.9611 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.1181 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.7161 107.7151 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8275 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.545 115.5066 119.6796 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6244 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,6,5) 84.4061 58.1984 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.459 103.0701 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.265 109.4171 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2469 121.8227 109.9611 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.2345 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.2912 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 99.9446 84.8 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -79.4064 -94.1182 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.9688 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.6801 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.7057 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.9432 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.8711 -119.5367 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.7563 116.111 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.7563 -116.111 -121.0626 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.3727 124.3523 117.1773 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.8711 119.5367 121.7602 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.3727 -124.3523 -117.1773 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -100.3015 -114.6688 -84.8 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.3674 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.2354 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 79.05 64.2899 94.1182 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.281 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4131 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.9082 121.7602 119.5367 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6203 -121.0626 -116.111 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6203 121.0626 116.111 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.4716 -117.1773 -124.3523 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.9082 -121.7602 -119.5367 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.4716 117.1773 124.3523 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 100.3015 114.6688 84.8 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -79.05 -64.2899 -94.1182 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.2354 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.4131 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.3674 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.281 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.9446 -84.8 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.7057 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.9688 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 79.4064 94.1182 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.9432 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.6801 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.738524 2.601565 -0.471110 2 6 0 1.239179 1.318419 -0.165354 3 6 0 1.018537 0.158905 -0.943882 4 6 0 -0.928146 -0.448674 0.943832 5 6 0 -0.538290 0.763653 1.558273 6 6 0 -1.231631 1.986659 1.439365 7 1 0 1.225060 3.470389 -0.054357 8 1 0 1.824360 1.211608 0.732376 9 1 0 0.359679 0.754466 2.152689 10 1 0 -2.170804 2.030043 0.908478 11 1 0 -1.092121 2.747173 2.192632 12 1 0 0.202568 2.770797 -1.393000 13 1 0 1.810044 -0.572766 -1.002448 14 1 0 0.485444 0.246445 -1.878717 15 1 0 -1.854562 -0.483895 0.390405 16 1 0 -0.745092 -1.370250 1.475288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410888 0.000000 3 C 2.503698 1.413952 0.000000 4 C 3.752840 3.008356 2.778883 0.000000 5 C 3.021021 2.537331 3.008356 1.413952 0.000000 6 C 2.812389 3.021021 3.752840 2.503698 1.410888 7 H 1.079470 2.154877 3.435088 4.581673 3.610595 8 H 2.135275 1.076923 2.137141 3.221418 2.542614 9 H 3.231040 2.542614 3.221418 2.137141 1.076923 10 H 3.270182 3.645203 4.135733 2.772993 2.165890 11 H 3.235427 3.610595 4.581673 3.435088 2.154877 12 H 1.079708 2.165890 2.772993 4.135733 3.645203 13 H 3.392175 2.145505 1.079470 3.361709 3.722630 14 H 2.755358 2.157049 1.079708 3.232369 3.623318 15 H 4.121451 3.623318 3.232369 1.079708 2.157049 16 H 4.665286 3.722630 3.361709 1.079470 2.145505 6 7 8 9 10 6 C 0.000000 7 H 3.235427 0.000000 8 H 3.231040 2.465807 0.000000 9 H 2.135275 3.605020 2.090827 0.000000 10 H 1.079708 3.812287 4.081933 3.094915 0.000000 11 H 1.079470 3.307768 3.605020 2.465807 1.823975 12 H 3.270182 1.823975 3.094915 4.081933 3.387980 13 H 4.665286 4.193827 2.488736 3.717524 5.125758 14 H 4.121451 3.777451 3.089020 4.065235 4.243269 15 H 2.755358 5.031723 4.065235 3.089020 2.586173 16 H 3.392175 5.445465 3.717524 2.488736 3.730405 11 12 13 14 15 11 H 0.000000 12 H 3.812287 0.000000 13 H 5.445465 3.730405 0.000000 14 H 5.031723 2.586173 1.787042 0.000000 15 H 3.777451 4.243269 3.921386 3.340349 0.000000 16 H 4.193827 5.125758 3.647448 3.921386 1.787042 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746298 1.020055 1.406195 2 6 0 -0.393195 0.199540 1.268666 3 6 0 -0.393195 -1.209245 1.389442 4 6 0 -0.393195 -1.209245 -1.389442 5 6 0 -0.393195 0.199540 -1.268666 6 6 0 0.746298 1.020055 -1.406195 7 1 0 0.618248 2.062892 1.653884 8 1 0 -1.330662 0.680245 1.045413 9 1 0 -1.330662 0.680245 -1.045413 10 1 0 1.694204 0.590617 -1.693990 11 1 0 0.618248 2.062892 -1.653884 12 1 0 1.694204 0.590617 1.693990 13 1 0 -1.260702 -1.682623 1.823724 14 1 0 0.519469 -1.713232 1.670175 15 1 0 0.519469 -1.713232 -1.670175 16 1 0 -1.260702 -1.682623 -1.823724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3004925 2.8697664 1.9595667 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4931013236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.436622831 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0066 ********************************************************************** 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 -- -10.18616 -10.18606 -10.18195 -10.18189 -10.18117 Alpha occ. eigenvalues -- -10.18112 -0.78983 -0.76550 -0.67074 -0.65683 Alpha occ. eigenvalues -- -0.56674 -0.54147 -0.47046 -0.45656 -0.42788 Alpha occ. eigenvalues -- -0.41812 -0.37738 -0.36791 -0.36777 -0.34344 Alpha occ. eigenvalues -- -0.32564 -0.22876 -0.18499 Alpha virt. eigenvalues -- -0.06181 0.00168 0.09336 0.10001 0.12753 Alpha virt. eigenvalues -- 0.14932 0.15154 0.16103 0.17304 0.17793 Alpha virt. eigenvalues -- 0.19398 0.20831 0.24234 0.29266 0.33752 Alpha virt. eigenvalues -- 0.35799 0.39300 0.48712 0.49675 0.56211 Alpha virt. eigenvalues -- 0.57513 0.59648 0.60324 0.60443 0.61169 Alpha virt. eigenvalues -- 0.64208 0.66438 0.66770 0.72435 0.74318 Alpha virt. eigenvalues -- 0.79704 0.80514 0.81491 0.83269 0.86739 Alpha virt. eigenvalues -- 0.90938 0.92811 0.95385 0.95502 0.96681 Alpha virt. eigenvalues -- 0.96901 0.98891 0.99877 1.00584 1.09119 Alpha virt. eigenvalues -- 1.17824 1.19863 1.22569 1.36974 1.41426 Alpha virt. eigenvalues -- 1.81433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059438 0.546895 -0.054596 -0.003185 -0.011922 0.046385 2 C 0.546895 4.846535 0.526058 -0.011030 -0.055399 -0.011922 3 C -0.054596 0.526058 5.060468 0.066526 -0.011030 -0.003185 4 C -0.003185 -0.011030 0.066526 5.060468 0.526058 -0.054596 5 C -0.011922 -0.055399 -0.011030 0.526058 4.846535 0.546895 6 C 0.046385 -0.011922 -0.003185 -0.054596 0.546895 5.059438 7 H 0.364597 -0.027845 0.004567 -0.000013 -0.000188 0.000777 8 H -0.050685 0.375872 -0.050271 -0.000385 -0.003297 0.000002 9 H 0.000002 -0.003297 -0.000385 -0.050271 0.375872 -0.050685 10 H -0.000400 -0.000001 0.000115 -0.008498 -0.038657 0.374538 11 H 0.000777 -0.000188 -0.000013 0.004567 -0.027845 0.364597 12 H 0.374538 -0.038657 -0.008498 0.000115 -0.000001 -0.000400 13 H 0.004251 -0.029202 0.364336 -0.000350 -0.000189 0.000004 14 H -0.008440 -0.041962 0.375128 -0.000843 -0.000014 0.000180 15 H 0.000180 -0.000014 -0.000843 0.375128 -0.041962 -0.008440 16 H 0.000004 -0.000189 -0.000350 0.364336 -0.029202 0.004251 7 8 9 10 11 12 1 C 0.364597 -0.050685 0.000002 -0.000400 0.000777 0.374538 2 C -0.027845 0.375872 -0.003297 -0.000001 -0.000188 -0.038657 3 C 0.004567 -0.050271 -0.000385 0.000115 -0.000013 -0.008498 4 C -0.000013 -0.000385 -0.050271 -0.008498 0.004567 0.000115 5 C -0.000188 -0.003297 0.375872 -0.038657 -0.027845 -0.000001 6 C 0.000777 0.000002 -0.050685 0.374538 0.364597 -0.000400 7 H 0.584037 -0.006031 0.000045 0.000048 -0.000146 -0.043987 8 H -0.006031 0.609844 0.000538 -0.000006 0.000045 0.005081 9 H 0.000045 0.000538 0.609844 0.005081 -0.006031 -0.000006 10 H 0.000048 -0.000006 0.005081 0.582807 -0.043987 -0.000148 11 H -0.000146 0.000045 -0.006031 -0.043987 0.584037 0.000048 12 H -0.043987 0.005081 -0.000006 -0.000148 0.000048 0.582807 13 H -0.000253 -0.006005 0.000037 0.000000 0.000000 0.000048 14 H 0.000069 0.005280 -0.000005 -0.000006 0.000000 0.005040 15 H 0.000000 -0.000005 0.005280 0.005040 0.000069 -0.000006 16 H 0.000000 0.000037 -0.006005 0.000048 -0.000253 0.000000 13 14 15 16 1 C 0.004251 -0.008440 0.000180 0.000004 2 C -0.029202 -0.041962 -0.000014 -0.000189 3 C 0.364336 0.375128 -0.000843 -0.000350 4 C -0.000350 -0.000843 0.375128 0.364336 5 C -0.000189 -0.000014 -0.041962 -0.029202 6 C 0.000004 0.000180 -0.008440 0.004251 7 H -0.000253 0.000069 0.000000 0.000000 8 H -0.006005 0.005280 -0.000005 0.000037 9 H 0.000037 -0.000005 0.005280 -0.006005 10 H 0.000000 -0.000006 0.005040 0.000048 11 H 0.000000 0.000000 0.000069 -0.000253 12 H 0.000048 0.005040 -0.000006 0.000000 13 H 0.592842 -0.048727 0.000058 -0.000148 14 H -0.048727 0.594513 -0.000165 0.000058 15 H 0.000058 -0.000165 0.594513 -0.048727 16 H -0.000148 0.000058 -0.048727 0.592842 Mulliken charges: 1 1 C -0.267839 2 C -0.075656 3 C -0.268028 4 C -0.268028 5 C -0.075656 6 C -0.267839 7 H 0.124321 8 H 0.119985 9 H 0.119985 10 H 0.124027 11 H 0.124321 12 H 0.124027 13 H 0.123296 14 H 0.119895 15 H 0.119895 16 H 0.123296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019491 2 C 0.044328 3 C -0.024837 4 C -0.024837 5 C 0.044328 6 C -0.019491 Electronic spatial extent (au): = 683.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2017 Y= 0.3737 Z= 0.0000 Tot= 0.4246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1759 YY= -37.1311 ZZ= -38.7396 XY= -0.7066 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1730 YY= 0.2178 ZZ= -1.3907 XY= -0.7066 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5891 YYY= 4.2403 ZZZ= 0.0000 XYY= -0.1044 XXY= -0.9215 XXZ= 0.0000 XZZ= 1.8361 YZZ= -2.7668 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.5517 YYYY= -287.8271 ZZZZ= -527.9968 XXXY= -48.7427 XXXZ= 0.0000 YYYX= -48.8049 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1601 XXZZ= -99.3077 YYZZ= -116.9849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.6923 N-N= 2.154931013236D+02 E-N=-9.736168953027D+02 KE= 2.329109222385D+02 Symmetry A' KE= 1.166739557104D+02 Symmetry A" KE= 1.162369665281D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013823836 -0.029703776 0.007279678 2 6 -0.000285267 0.016328340 -0.042713972 3 6 0.006410330 0.023369386 0.009383220 4 6 0.001890463 0.021958689 0.013766170 5 6 -0.045659957 0.002166437 0.001286225 6 6 0.016283590 -0.028936062 0.004894435 7 1 -0.005334215 0.004002554 0.009798647 8 1 0.010563575 0.001108435 0.001671641 9 1 0.001447106 -0.001736908 0.010511954 10 1 -0.001925633 0.000247074 -0.006506185 11 1 0.008000912 0.008164583 -0.003132532 12 1 -0.006303588 -0.001119330 -0.002260847 13 1 -0.003157265 -0.013648488 0.012839031 14 1 -0.009612992 0.001568129 -0.001916896 15 1 -0.002482827 0.003793526 -0.008831074 16 1 0.016341932 -0.007562590 -0.006069495 ------------------------------------------------------------------- Cartesian Forces: Max 0.045659957 RMS 0.013926420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029015691 RMS 0.007798876 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 --- 0.00625 0.01784 0.01925 0.01925 0.02345 Eigenvalues --- 0.03367 0.03448 0.04042 0.04478 0.05351 Eigenvalues --- 0.05415 0.05498 0.05545 0.06003 0.07081 Eigenvalues --- 0.07318 0.07859 0.07879 0.08160 0.08347 Eigenvalues --- 0.08404 0.10492 0.10664 0.12186 0.15995 Eigenvalues --- 0.15999 0.17333 0.21986 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.39984 0.41814 Eigenvalues --- 0.43057 0.437181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D26 1 0.22871 0.22693 0.22369 0.22369 0.22209 D30 D12 D27 D28 D23 1 0.22209 0.22044 0.21548 0.21018 0.21018 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04827 -0.04827 0.00215 0.04042 2 R2 -0.62120 0.62120 0.00000 0.01784 3 R3 0.00302 -0.00302 0.00424 0.01925 4 R4 0.00251 -0.00251 0.00000 0.01925 5 R5 -0.04821 0.04821 0.00309 0.02345 6 R6 0.00000 0.00000 0.00000 0.03367 7 R7 0.62120 -0.62120 -0.01240 0.03448 8 R8 -0.00302 0.00302 0.00000 0.00625 9 R9 -0.00251 0.00251 0.00000 0.04478 10 R10 -0.04821 0.04821 0.00540 0.05351 11 R11 -0.00251 0.00251 0.00000 0.05415 12 R12 -0.00302 0.00302 0.00000 0.05498 13 R13 0.04827 -0.04827 -0.01046 0.05545 14 R14 0.00000 0.00000 0.00341 0.06003 15 R15 0.00251 -0.00251 0.00000 0.07081 16 R16 0.00302 -0.00302 0.00167 0.07318 17 A1 0.11873 -0.11873 0.00000 0.07859 18 A2 -0.01757 0.01757 0.00268 0.07879 19 A3 -0.02370 0.02370 0.00892 0.08160 20 A4 -0.00097 0.00097 0.00000 0.08347 21 A5 0.00840 -0.00840 0.00512 0.08404 22 A6 -0.01569 0.01569 0.00000 0.10492 23 A7 0.00021 -0.00021 -0.01138 0.10664 24 A8 -0.00958 0.00958 0.00000 0.12186 25 A9 0.00937 -0.00937 0.00024 0.15995 26 A10 -0.11832 0.11832 0.00000 0.15999 27 A11 0.03457 -0.03457 0.00000 0.17333 28 A12 0.02769 -0.02769 0.00768 0.21986 29 A13 -0.00075 0.00075 -0.00086 0.36029 30 A14 -0.01035 0.01035 0.00000 0.36030 31 A15 0.02083 -0.02083 0.00571 0.36030 32 A16 -0.11832 0.11832 0.00000 0.36030 33 A17 -0.01035 0.01035 -0.00080 0.36057 34 A18 -0.00075 0.00075 0.00000 0.36058 35 A19 0.02769 -0.02769 0.00542 0.36058 36 A20 0.03457 -0.03457 0.00000 0.36058 37 A21 0.02083 -0.02083 0.00496 0.36369 38 A22 0.00021 -0.00021 0.00021 0.36369 39 A23 0.00937 -0.00937 0.00000 0.39984 40 A24 -0.00958 0.00958 0.00000 0.41814 41 A25 0.11873 -0.11873 -0.00493 0.43057 42 A26 0.00840 -0.00840 -0.02427 0.43718 43 A27 -0.00097 0.00097 0.000001000.00000 44 A28 -0.02370 0.02370 0.000001000.00000 45 A29 -0.01757 0.01757 0.000001000.00000 46 A30 -0.01569 0.01569 0.000001000.00000 47 D1 0.06064 -0.06064 0.000001000.00000 48 D2 0.06053 -0.06053 0.000001000.00000 49 D3 0.12465 -0.12465 0.000001000.00000 50 D4 0.12454 -0.12454 0.000001000.00000 51 D5 -0.01640 0.01640 0.000001000.00000 52 D6 -0.01651 0.01651 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00696 0.00696 0.000001000.00000 55 D9 0.00747 -0.00747 0.000001000.00000 56 D10 -0.00747 0.00747 0.000001000.00000 57 D11 -0.01443 0.01443 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00696 -0.00696 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01443 -0.01443 0.000001000.00000 62 D16 0.06129 -0.06129 0.000001000.00000 63 D17 0.12184 -0.12184 0.000001000.00000 64 D18 -0.01460 0.01460 0.000001000.00000 65 D19 0.06129 -0.06129 0.000001000.00000 66 D20 0.12185 -0.12185 0.000001000.00000 67 D21 -0.01459 0.01459 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00261 0.00261 0.000001000.00000 70 D24 0.01573 -0.01573 0.000001000.00000 71 D25 -0.01573 0.01573 0.000001000.00000 72 D26 -0.01834 0.01834 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00261 -0.00261 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01834 -0.01834 0.000001000.00000 77 D31 -0.06129 0.06129 0.000001000.00000 78 D32 -0.06129 0.06129 0.000001000.00000 79 D33 0.01460 -0.01460 0.000001000.00000 80 D34 0.01459 -0.01459 0.000001000.00000 81 D35 -0.12184 0.12184 0.000001000.00000 82 D36 -0.12185 0.12185 0.000001000.00000 83 D37 -0.06064 0.06064 0.000001000.00000 84 D38 0.01640 -0.01640 0.000001000.00000 85 D39 -0.12465 0.12465 0.000001000.00000 86 D40 -0.06053 0.06053 0.000001000.00000 87 D41 0.01651 -0.01651 0.000001000.00000 88 D42 -0.12454 0.12454 0.000001000.00000 RFO step: Lambda0=4.052974981D-02 Lambda=-1.07624656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.03676996 RMS(Int)= 0.00065370 Iteration 2 RMS(Cart)= 0.00104451 RMS(Int)= 0.00014554 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014554 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66619 -0.02902 0.00000 0.01519 0.01519 2.68138 R2 5.31465 0.00653 0.00000 -0.20140 -0.20139 5.11325 R3 2.03990 0.00460 0.00000 0.00109 0.00109 2.04100 R4 2.04035 0.00488 0.00000 0.00093 0.00093 2.04129 R5 2.67198 -0.01963 0.00000 -0.01611 -0.01611 2.65587 R6 2.03509 0.00702 0.00000 0.00016 0.00016 2.03525 R7 5.25133 0.00218 0.00000 0.20361 0.20360 5.45493 R8 2.03990 0.00624 0.00000 -0.00084 -0.00084 2.03906 R9 2.04035 0.00653 0.00000 -0.00067 -0.00067 2.03969 R10 2.67198 -0.01963 0.00000 -0.01611 -0.01611 2.65587 R11 2.04035 0.00653 0.00000 -0.00067 -0.00067 2.03969 R12 2.03990 0.00624 0.00000 -0.00084 -0.00084 2.03906 R13 2.66619 -0.02902 0.00000 0.01519 0.01519 2.68138 R14 2.03509 0.00702 0.00000 0.00016 0.00016 2.03525 R15 2.04035 0.00488 0.00000 0.00093 0.00093 2.04129 R16 2.03990 0.00460 0.00000 0.00109 0.00109 2.04100 A1 1.47316 0.00573 0.00000 0.03948 0.03947 1.51264 A2 2.08104 0.00103 0.00000 -0.00556 -0.00591 2.07513 A3 2.09870 -0.00128 0.00000 -0.00779 -0.00821 2.09049 A4 1.80231 -0.00280 0.00000 -0.00084 -0.00078 1.80153 A5 1.84061 -0.00922 0.00000 0.00202 0.00213 1.84273 A6 2.01221 0.00302 0.00000 -0.00500 -0.00520 2.00702 A7 2.17865 0.00713 0.00000 0.00021 0.00021 2.17886 A8 2.05293 -0.00382 0.00000 -0.00321 -0.00321 2.04972 A9 2.05155 -0.00337 0.00000 0.00300 0.00300 2.05454 A10 1.48527 0.00696 0.00000 -0.03779 -0.03780 1.44748 A11 2.06155 0.00131 0.00000 0.01155 0.01118 2.07272 A12 2.07977 -0.00191 0.00000 0.00900 0.00855 2.08832 A13 1.98484 -0.00725 0.00000 -0.00123 -0.00110 1.98374 A14 1.83383 -0.00993 0.00000 -0.00416 -0.00403 1.82980 A15 1.94981 0.00667 0.00000 0.00717 0.00693 1.95674 A16 1.48527 0.00696 0.00000 -0.03779 -0.03780 1.44748 A17 1.83383 -0.00993 0.00000 -0.00416 -0.00403 1.82980 A18 1.98484 -0.00725 0.00000 -0.00123 -0.00110 1.98374 A19 2.07977 -0.00191 0.00000 0.00900 0.00855 2.08832 A20 2.06155 0.00131 0.00000 0.01155 0.01118 2.07272 A21 1.94981 0.00667 0.00000 0.00717 0.00693 1.95674 A22 2.17865 0.00713 0.00000 0.00021 0.00021 2.17886 A23 2.05155 -0.00337 0.00000 0.00300 0.00300 2.05454 A24 2.05293 -0.00382 0.00000 -0.00321 -0.00321 2.04972 A25 1.47316 0.00573 0.00000 0.03948 0.03947 1.51264 A26 1.84061 -0.00922 0.00000 0.00202 0.00213 1.84273 A27 1.80231 -0.00280 0.00000 -0.00084 -0.00078 1.80153 A28 2.09870 -0.00128 0.00000 -0.00779 -0.00821 2.09049 A29 2.08104 0.00103 0.00000 -0.00556 -0.00591 2.07513 A30 2.01221 0.00302 0.00000 -0.00500 -0.00520 2.00702 D1 1.74436 -0.01119 0.00000 0.01827 0.01826 1.76262 D2 -1.38590 -0.00454 0.00000 0.01902 0.01901 -1.36689 D3 -2.75708 -0.01122 0.00000 0.03897 0.03890 -2.71818 D4 0.39584 -0.00457 0.00000 0.03972 0.03965 0.43549 D5 -0.08213 -0.00375 0.00000 -0.00646 -0.00637 -0.08850 D6 3.07079 0.00290 0.00000 -0.00571 -0.00561 3.06517 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09214 0.00025 0.00000 -0.00237 -0.00248 -2.09463 D9 2.07269 0.00225 0.00000 0.00277 0.00280 2.07549 D10 -2.07269 -0.00225 0.00000 -0.00277 -0.00280 -2.07549 D11 2.11835 -0.00200 0.00000 -0.00514 -0.00529 2.11307 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09214 -0.00025 0.00000 0.00237 0.00248 2.09463 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11835 0.00200 0.00000 0.00514 0.00529 -2.11307 D16 -1.75059 0.01060 0.00000 0.02148 0.02150 -1.72909 D17 2.53714 0.01488 0.00000 0.04188 0.04200 2.57914 D18 0.07392 0.00297 0.00000 -0.00372 -0.00384 0.07008 D19 1.37968 0.00395 0.00000 0.02069 0.02071 1.40039 D20 -0.61577 0.00823 0.00000 0.04109 0.04121 -0.57456 D21 -3.07899 -0.00368 0.00000 -0.00451 -0.00463 -3.08362 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07534 -0.00067 0.00000 -0.00071 -0.00060 2.07474 D24 -2.07031 -0.00357 0.00000 0.00460 0.00458 -2.06574 D25 2.07031 0.00357 0.00000 -0.00460 -0.00458 2.06574 D26 -2.13753 0.00290 0.00000 -0.00532 -0.00518 -2.14271 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07534 0.00067 0.00000 0.00071 0.00060 -2.07474 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13753 -0.00290 0.00000 0.00532 0.00518 2.14271 D31 1.75059 -0.01060 0.00000 -0.02148 -0.02150 1.72909 D32 -1.37968 -0.00395 0.00000 -0.02069 -0.02071 -1.40039 D33 -0.07392 -0.00297 0.00000 0.00372 0.00384 -0.07008 D34 3.07899 0.00368 0.00000 0.00451 0.00463 3.08362 D35 -2.53714 -0.01488 0.00000 -0.04188 -0.04200 -2.57914 D36 0.61577 -0.00823 0.00000 -0.04109 -0.04121 0.57456 D37 -1.74436 0.01119 0.00000 -0.01827 -0.01826 -1.76262 D38 0.08213 0.00375 0.00000 0.00646 0.00637 0.08850 D39 2.75708 0.01122 0.00000 -0.03897 -0.03890 2.71818 D40 1.38590 0.00454 0.00000 -0.01902 -0.01901 1.36689 D41 -3.07079 -0.00290 0.00000 0.00571 0.00561 -3.06517 D42 -0.39584 0.00457 0.00000 -0.03972 -0.03965 -0.43549 Item Value Threshold Converged? Maximum Force 0.029016 0.000450 NO RMS Force 0.007799 0.000300 NO Maximum Displacement 0.078787 0.001800 NO RMS Displacement 0.037244 0.001200 NO Predicted change in Energy= 2.478011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698092 2.591938 -0.437462 2 6 0 1.241484 1.309056 -0.168591 3 6 0 1.058535 0.174090 -0.977049 4 6 0 -0.963623 -0.457046 0.983854 5 6 0 -0.538461 0.753517 1.557435 6 6 0 -1.197407 2.000333 1.400618 7 1 0 1.183367 3.462112 -0.020560 8 1 0 1.828435 1.196507 0.727383 9 1 0 0.359628 0.738078 2.151697 10 1 0 -2.138449 2.047042 0.872325 11 1 0 -1.058192 2.762499 2.153098 12 1 0 0.163552 2.765520 -1.359944 13 1 0 1.850527 -0.556609 -1.032939 14 1 0 0.521518 0.263307 -1.909069 15 1 0 -1.887946 -0.488711 0.427407 16 1 0 -0.778311 -1.377096 1.516267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418926 0.000000 3 C 2.503410 1.405426 0.000000 4 C 3.752031 3.051187 2.886624 0.000000 5 C 2.981353 2.540864 3.051187 1.405426 0.000000 6 C 2.705818 2.981353 3.752031 2.503410 1.418926 7 H 1.080048 2.158921 3.426594 4.580199 3.576485 8 H 2.140506 1.077009 2.131472 3.255089 2.547042 9 H 3.202359 2.547042 3.255089 2.131472 1.077009 10 H 3.171501 3.612766 4.141116 2.768233 2.168535 11 H 3.134427 3.576485 4.580199 3.426594 2.158921 12 H 1.080202 2.168535 2.768233 4.141116 3.612766 13 H 3.405297 2.144467 1.079025 3.463641 3.759485 14 H 2.760312 2.154345 1.079355 3.330699 3.657938 15 H 4.114120 3.657938 3.330699 1.079355 2.154345 16 H 4.663695 3.759485 3.463641 1.079025 2.144467 6 7 8 9 10 6 C 0.000000 7 H 3.134427 0.000000 8 H 3.202359 2.471538 0.000000 9 H 2.140506 3.580169 2.096717 0.000000 10 H 1.080202 3.719427 4.059629 3.096865 0.000000 11 H 1.080048 3.199819 3.580169 2.471538 1.821871 12 H 3.171501 1.821871 3.096865 4.059629 3.286098 13 H 4.663695 4.197634 2.484479 3.747118 5.130396 14 H 4.114120 3.773177 3.087033 4.091629 4.241849 15 H 2.760312 5.024206 4.091629 3.087033 2.586648 16 H 3.405297 5.443157 3.747118 2.484479 3.740235 11 12 13 14 15 11 H 0.000000 12 H 3.719427 0.000000 13 H 5.443157 3.740235 0.000000 14 H 5.024206 2.586648 1.790568 0.000000 15 H 3.773177 4.241849 4.014150 3.439501 0.000000 16 H 4.197634 5.130396 3.752657 4.014150 1.790568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753137 1.019264 1.352909 2 6 0 -0.396894 0.192235 1.270432 3 6 0 -0.396894 -1.202518 1.443312 4 6 0 -0.396894 -1.202518 -1.443312 5 6 0 -0.396894 0.192235 -1.270432 6 6 0 0.753137 1.019264 -1.352909 7 1 0 0.628564 2.063284 1.599909 8 1 0 -1.336516 0.669458 1.048358 9 1 0 -1.336516 0.669458 -1.048358 10 1 0 1.701717 0.591653 -1.643049 11 1 0 0.628564 2.063284 -1.599909 12 1 0 1.701717 0.591653 1.643049 13 1 0 -1.266619 -1.671955 1.876329 14 1 0 0.516758 -1.706332 1.719750 15 1 0 0.516758 -1.706332 -1.719750 16 1 0 -1.266619 -1.671955 -1.876329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3049041 2.8649797 1.9583350 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4935419414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001262 Ang= 0.14 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.437700288 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007750963 -0.026892696 0.009910343 2 6 0.000641462 0.010013915 -0.043288764 3 6 0.010632272 0.027637532 0.008026355 4 6 -0.000630178 0.024122407 0.018947641 5 6 -0.044255555 -0.003998902 0.000248230 6 6 0.017813707 -0.023752011 0.000152420 7 1 -0.004882782 0.003427247 0.009507521 8 1 0.010655835 0.001260611 0.001618158 9 1 0.001351297 -0.001643430 0.010640842 10 1 -0.001651496 0.000205754 -0.006402104 11 1 0.007908430 0.007419515 -0.002896218 12 1 -0.006186794 -0.001209758 -0.002004190 13 1 -0.003435896 -0.013966445 0.012811747 14 1 -0.009376273 0.001539455 -0.002204301 15 1 -0.002743194 0.003609706 -0.008636449 16 1 0.016408203 -0.007772899 -0.006431233 ------------------------------------------------------------------- Cartesian Forces: Max 0.044255555 RMS 0.013770530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024412656 RMS 0.007665621 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 --- -0.02626 0.00625 0.01784 0.01924 0.01925 Eigenvalues --- 0.02345 0.03371 0.03448 0.04491 0.05170 Eigenvalues --- 0.05224 0.05689 0.05754 0.05977 0.07150 Eigenvalues --- 0.07358 0.07754 0.07905 0.08036 0.08329 Eigenvalues --- 0.08370 0.10501 0.10671 0.12175 0.15994 Eigenvalues --- 0.15999 0.17345 0.21962 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.40014 0.40778 Eigenvalues --- 0.41787 0.436391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D4 D39 1 0.61813 -0.61808 0.12805 -0.12805 0.12786 D3 D17 D35 D20 D36 1 -0.12786 -0.12710 0.12710 -0.12679 0.12679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04786 -0.04786 -0.00661 -0.02626 2 R2 -0.61813 0.61813 0.00000 0.00625 3 R3 0.00300 -0.00300 0.00000 0.01784 4 R4 0.00249 -0.00249 0.00431 0.01924 5 R5 -0.04817 0.04817 0.00000 0.01925 6 R6 0.00000 0.00000 0.00293 0.02345 7 R7 0.61808 -0.61808 0.00000 0.03371 8 R8 -0.00300 0.00300 -0.01237 0.03448 9 R9 -0.00250 0.00250 0.00000 0.04491 10 R10 -0.04817 0.04817 0.00763 0.05170 11 R11 -0.00250 0.00250 0.00000 0.05224 12 R12 -0.00300 0.00300 0.00000 0.05689 13 R13 0.04786 -0.04786 -0.00958 0.05754 14 R14 0.00000 0.00000 0.00216 0.05977 15 R15 0.00249 -0.00249 0.00000 0.07150 16 R16 0.00300 -0.00300 0.00133 0.07358 17 A1 0.11813 -0.11813 0.00000 0.07754 18 A2 -0.01997 0.01997 -0.00164 0.07905 19 A3 -0.02661 0.02661 0.00727 0.08036 20 A4 0.00324 -0.00324 0.00000 0.08329 21 A5 0.00897 -0.00897 0.00581 0.08370 22 A6 -0.01790 0.01790 0.00000 0.10501 23 A7 -0.00056 0.00056 -0.01169 0.10671 24 A8 -0.00916 0.00916 0.00000 0.12175 25 A9 0.00971 -0.00971 0.00001 0.15994 26 A10 -0.11784 0.11784 0.00000 0.15999 27 A11 0.03267 -0.03267 0.00000 0.17345 28 A12 0.02519 -0.02519 0.00753 0.21962 29 A13 -0.00429 0.00429 0.00119 0.36029 30 A14 -0.00933 0.00933 0.00000 0.36030 31 A15 0.02089 -0.02089 0.00000 0.36030 32 A16 -0.11784 0.11784 0.00563 0.36030 33 A17 -0.00933 0.00933 0.00240 0.36057 34 A18 -0.00429 0.00429 0.00476 0.36058 35 A19 0.02519 -0.02519 0.00000 0.36058 36 A20 0.03267 -0.03267 0.00000 0.36058 37 A21 0.02089 -0.02089 0.00497 0.36369 38 A22 -0.00056 0.00056 0.00000 0.36369 39 A23 0.00971 -0.00971 0.00000 0.40014 40 A24 -0.00916 0.00916 -0.00149 0.40778 41 A25 0.11813 -0.11813 0.00000 0.41787 42 A26 0.00897 -0.00897 -0.02396 0.43639 43 A27 0.00324 -0.00324 0.000001000.00000 44 A28 -0.02661 0.02661 0.000001000.00000 45 A29 -0.01997 0.01997 0.000001000.00000 46 A30 -0.01790 0.01790 0.000001000.00000 47 D1 0.06019 -0.06019 0.000001000.00000 48 D2 0.06038 -0.06038 0.000001000.00000 49 D3 0.12786 -0.12786 0.000001000.00000 50 D4 0.12805 -0.12805 0.000001000.00000 51 D5 -0.01577 0.01577 0.000001000.00000 52 D6 -0.01557 0.01557 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00717 0.00717 0.000001000.00000 55 D9 0.00756 -0.00756 0.000001000.00000 56 D10 -0.00756 0.00756 0.000001000.00000 57 D11 -0.01473 0.01473 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00717 -0.00717 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01473 -0.01473 0.000001000.00000 62 D16 0.06136 -0.06136 0.000001000.00000 63 D17 0.12710 -0.12710 0.000001000.00000 64 D18 -0.01473 0.01473 0.000001000.00000 65 D19 0.06105 -0.06105 0.000001000.00000 66 D20 0.12679 -0.12679 0.000001000.00000 67 D21 -0.01505 0.01505 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00158 0.00158 0.000001000.00000 70 D24 0.01539 -0.01539 0.000001000.00000 71 D25 -0.01539 0.01539 0.000001000.00000 72 D26 -0.01697 0.01697 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00158 -0.00158 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01697 -0.01697 0.000001000.00000 77 D31 -0.06136 0.06136 0.000001000.00000 78 D32 -0.06105 0.06105 0.000001000.00000 79 D33 0.01473 -0.01473 0.000001000.00000 80 D34 0.01505 -0.01505 0.000001000.00000 81 D35 -0.12710 0.12710 0.000001000.00000 82 D36 -0.12679 0.12679 0.000001000.00000 83 D37 -0.06019 0.06019 0.000001000.00000 84 D38 0.01577 -0.01577 0.000001000.00000 85 D39 -0.12786 0.12786 0.000001000.00000 86 D40 -0.06038 0.06038 0.000001000.00000 87 D41 0.01557 -0.01557 0.000001000.00000 88 D42 -0.12805 0.12805 0.000001000.00000 RFO step: Lambda0=1.569838039D-03 Lambda=-1.05471580D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05865613 RMS(Int)= 0.00244758 Iteration 2 RMS(Cart)= 0.00314195 RMS(Int)= 0.00068252 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00068251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068251 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68138 -0.02441 0.00000 -0.03861 -0.03861 2.64277 R2 5.11325 0.00129 0.00000 0.21561 0.21560 5.32885 R3 2.04100 0.00424 0.00000 0.00497 0.00497 2.04596 R4 2.04129 0.00458 0.00000 0.00556 0.00556 2.04684 R5 2.65587 -0.02358 0.00000 -0.01507 -0.01507 2.64080 R6 2.03525 0.00702 0.00000 0.00938 0.00938 2.04464 R7 5.45493 0.00699 0.00000 -0.09374 -0.09372 5.36121 R8 2.03906 0.00627 0.00000 0.00918 0.00918 2.04825 R9 2.03969 0.00670 0.00000 0.00964 0.00964 2.04933 R10 2.65587 -0.02358 0.00000 -0.01507 -0.01507 2.64080 R11 2.03969 0.00670 0.00000 0.00964 0.00964 2.04933 R12 2.03906 0.00627 0.00000 0.00918 0.00918 2.04825 R13 2.68138 -0.02441 0.00000 -0.03861 -0.03861 2.64277 R14 2.03525 0.00702 0.00000 0.00938 0.00938 2.04464 R15 2.04129 0.00458 0.00000 0.00556 0.00556 2.04684 R16 2.04100 0.00424 0.00000 0.00497 0.00497 2.04596 A1 1.51264 0.00710 0.00000 0.01571 0.01589 1.52852 A2 2.07513 0.00080 0.00000 0.01452 0.01435 2.08948 A3 2.09049 -0.00134 0.00000 0.00345 0.00323 2.09372 A4 1.80153 -0.00337 0.00000 -0.03345 -0.03351 1.76802 A5 1.84273 -0.00937 0.00000 -0.04445 -0.04483 1.79791 A6 2.00702 0.00324 0.00000 0.01310 0.01141 2.01842 A7 2.17886 0.00695 0.00000 0.00769 0.00744 2.18630 A8 2.04972 -0.00356 0.00000 -0.00178 -0.00206 2.04766 A9 2.05454 -0.00346 0.00000 -0.00636 -0.00665 2.04789 A10 1.44748 0.00557 0.00000 0.07479 0.07488 1.52236 A11 2.07272 0.00136 0.00000 0.00685 0.00834 2.08107 A12 2.08832 -0.00179 0.00000 -0.00839 -0.00748 2.08084 A13 1.98374 -0.00645 0.00000 -0.05265 -0.05377 1.92997 A14 1.82980 -0.00969 0.00000 -0.04186 -0.04233 1.78747 A15 1.95674 0.00633 0.00000 0.01368 0.01152 1.96826 A16 1.44748 0.00557 0.00000 0.07479 0.07488 1.52236 A17 1.82980 -0.00969 0.00000 -0.04186 -0.04233 1.78747 A18 1.98374 -0.00645 0.00000 -0.05265 -0.05377 1.92997 A19 2.08832 -0.00179 0.00000 -0.00839 -0.00748 2.08084 A20 2.07272 0.00136 0.00000 0.00685 0.00834 2.08107 A21 1.95674 0.00633 0.00000 0.01368 0.01152 1.96826 A22 2.17886 0.00695 0.00000 0.00769 0.00744 2.18630 A23 2.05454 -0.00346 0.00000 -0.00636 -0.00665 2.04789 A24 2.04972 -0.00356 0.00000 -0.00178 -0.00206 2.04766 A25 1.51264 0.00710 0.00000 0.01571 0.01589 1.52852 A26 1.84273 -0.00937 0.00000 -0.04445 -0.04483 1.79791 A27 1.80153 -0.00337 0.00000 -0.03345 -0.03351 1.76802 A28 2.09049 -0.00134 0.00000 0.00345 0.00323 2.09372 A29 2.07513 0.00080 0.00000 0.01452 0.01435 2.08948 A30 2.00702 0.00324 0.00000 0.01310 0.01141 2.01842 D1 1.76262 -0.01063 0.00000 -0.10210 -0.10244 1.66018 D2 -1.36689 -0.00402 0.00000 -0.05712 -0.05735 -1.42424 D3 -2.71818 -0.01050 0.00000 -0.13066 -0.13096 -2.84914 D4 0.43549 -0.00389 0.00000 -0.08568 -0.08586 0.34963 D5 -0.08850 -0.00376 0.00000 -0.06013 -0.06010 -0.14860 D6 3.06517 0.00285 0.00000 -0.01516 -0.01501 3.05017 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09463 0.00023 0.00000 -0.00396 -0.00354 -2.09816 D9 2.07549 0.00229 0.00000 0.01654 0.01606 2.09156 D10 -2.07549 -0.00229 0.00000 -0.01654 -0.01606 -2.09156 D11 2.11307 -0.00206 0.00000 -0.02050 -0.01960 2.09347 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09463 -0.00023 0.00000 0.00396 0.00354 2.09816 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11307 0.00206 0.00000 0.02050 0.01960 -2.09347 D16 -1.72909 0.01120 0.00000 0.07188 0.07209 -1.65700 D17 2.57914 0.01543 0.00000 0.09080 0.09061 2.66974 D18 0.07008 0.00314 0.00000 0.06523 0.06501 0.13510 D19 1.40039 0.00458 0.00000 0.02682 0.02702 1.42741 D20 -0.57456 0.00880 0.00000 0.04574 0.04553 -0.52903 D21 -3.08362 -0.00349 0.00000 0.02017 0.01994 -3.06368 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07474 -0.00060 0.00000 0.00865 0.00795 2.08268 D24 -2.06574 -0.00327 0.00000 -0.03471 -0.03342 -2.09915 D25 2.06574 0.00327 0.00000 0.03471 0.03342 2.09915 D26 -2.14271 0.00267 0.00000 0.04336 0.04136 -2.10135 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07474 0.00060 0.00000 -0.00865 -0.00795 -2.08268 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14271 -0.00267 0.00000 -0.04336 -0.04136 2.10135 D31 1.72909 -0.01120 0.00000 -0.07188 -0.07209 1.65700 D32 -1.40039 -0.00458 0.00000 -0.02682 -0.02702 -1.42741 D33 -0.07008 -0.00314 0.00000 -0.06523 -0.06501 -0.13510 D34 3.08362 0.00349 0.00000 -0.02017 -0.01994 3.06368 D35 -2.57914 -0.01543 0.00000 -0.09080 -0.09061 -2.66974 D36 0.57456 -0.00880 0.00000 -0.04574 -0.04553 0.52903 D37 -1.76262 0.01063 0.00000 0.10210 0.10244 -1.66018 D38 0.08850 0.00376 0.00000 0.06013 0.06010 0.14860 D39 2.71818 0.01050 0.00000 0.13066 0.13096 2.84914 D40 1.36689 0.00402 0.00000 0.05712 0.05735 1.42424 D41 -3.06517 -0.00285 0.00000 0.01516 0.01501 -3.05017 D42 -0.43549 0.00389 0.00000 0.08568 0.08586 -0.34963 Item Value Threshold Converged? Maximum Force 0.024413 0.000450 NO RMS Force 0.007666 0.000300 NO Maximum Displacement 0.213428 0.001800 NO RMS Displacement 0.059714 0.001200 NO Predicted change in Energy=-1.587773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744792 2.595195 -0.472230 2 6 0 1.299200 1.336591 -0.218595 3 6 0 1.041894 0.178032 -0.956437 4 6 0 -0.945521 -0.442260 0.970775 5 6 0 -0.593417 0.745886 1.616691 6 6 0 -1.230629 1.978646 1.443352 7 1 0 1.195142 3.477857 -0.036017 8 1 0 1.939450 1.241518 0.648417 9 1 0 0.272741 0.721321 2.264638 10 1 0 -2.149778 2.037046 0.873304 11 1 0 -1.077509 2.768540 2.167791 12 1 0 0.167336 2.760241 -1.373620 13 1 0 1.792523 -0.602935 -0.994567 14 1 0 0.464624 0.250462 -1.871621 15 1 0 -1.849424 -0.471776 0.372330 16 1 0 -0.728674 -1.389827 1.450258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398493 0.000000 3 C 2.483023 1.397453 0.000000 4 C 3.763715 3.101239 2.837028 0.000000 5 C 3.094242 2.701704 3.101239 1.397453 0.000000 6 C 2.819906 3.094242 3.763715 2.483023 1.398493 7 H 1.082677 2.151554 3.429213 4.578580 3.659789 8 H 2.124970 1.081975 2.124186 3.355903 2.756559 9 H 3.350325 2.756559 3.355903 2.124186 1.081975 10 H 3.240451 3.684878 4.121972 2.758024 2.154525 11 H 3.212559 3.659789 4.578580 3.429213 2.151554 12 H 1.083143 2.154525 2.758024 4.121972 3.684878 13 H 3.405674 2.146453 1.083886 3.374207 3.785590 14 H 2.744915 2.146785 1.084457 3.247705 3.678751 15 H 4.104820 3.678751 3.247705 1.084457 2.146785 16 H 4.663417 3.785590 3.374207 1.083886 2.146453 6 7 8 9 10 6 C 0.000000 7 H 3.212559 0.000000 8 H 3.350325 2.454314 0.000000 9 H 2.124970 3.707065 2.379221 0.000000 10 H 1.083143 3.753837 4.171957 3.087967 0.000000 11 H 1.082677 3.244202 3.707065 2.454314 1.833177 12 H 3.240451 1.833177 3.087967 4.171957 3.307672 13 H 4.663417 4.234212 2.474468 3.832207 5.099037 14 H 4.104820 3.784069 3.083487 4.167393 4.190656 15 H 2.744915 5.003572 4.167393 3.083487 2.575923 16 H 3.405674 5.440995 3.832207 2.474468 3.754447 11 12 13 14 15 11 H 0.000000 12 H 3.753837 0.000000 13 H 5.440995 3.754447 0.000000 14 H 5.003572 2.575923 1.805776 0.000000 15 H 3.784069 4.190656 3.892221 3.303296 0.000000 16 H 4.234212 5.099037 3.599000 3.892221 1.805776 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743961 1.011032 1.409953 2 6 0 -0.393644 0.199770 1.350852 3 6 0 -0.393644 -1.196044 1.418514 4 6 0 -0.393644 -1.196044 -1.418514 5 6 0 -0.393644 0.199770 -1.350852 6 6 0 0.743961 1.011032 -1.409953 7 1 0 0.639315 2.067551 1.622101 8 1 0 -1.344935 0.689378 1.189611 9 1 0 -1.344935 0.689378 -1.189611 10 1 0 1.705866 0.576914 -1.653836 11 1 0 0.639315 2.067551 -1.622101 12 1 0 1.705866 0.576914 1.653836 13 1 0 -1.269993 -1.707581 1.799500 14 1 0 0.529705 -1.714814 1.651648 15 1 0 0.529705 -1.714814 -1.651648 16 1 0 -1.269993 -1.707581 -1.799500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3290212 2.7537051 1.9128463 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3691924531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.453773269 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006511744 -0.014721268 0.004557316 2 6 -0.000992202 0.008609180 -0.020071481 3 6 0.005390797 0.011564824 -0.000171729 4 6 -0.003606224 0.008756762 0.008552754 5 6 -0.021758561 0.002127787 0.000065822 6 6 0.008967574 -0.013954778 0.002175878 7 1 -0.004979423 0.001524138 0.006802717 8 1 0.007026583 0.000761984 0.001152833 9 1 0.000993943 -0.001120864 0.007002731 10 1 0.000318804 0.001239785 -0.005230177 11 1 0.005915331 0.004924502 -0.003762013 12 1 -0.005351673 -0.000530029 0.000268531 13 1 -0.005146265 -0.008703788 0.011023488 14 1 -0.007104334 0.000045277 0.000942400 15 1 0.000751457 0.002497150 -0.006675423 16 1 0.013062449 -0.003020663 -0.006633647 ------------------------------------------------------------------- Cartesian Forces: Max 0.021758561 RMS 0.007498554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012838977 RMS 0.004489257 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02842 0.00590 0.00618 0.01807 0.01929 Eigenvalues --- 0.02314 0.03370 0.04168 0.04705 0.05547 Eigenvalues --- 0.05644 0.05684 0.05861 0.06066 0.07047 Eigenvalues --- 0.07323 0.07720 0.07937 0.08032 0.08108 Eigenvalues --- 0.08177 0.10233 0.10581 0.12348 0.15971 Eigenvalues --- 0.15972 0.17488 0.22145 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36092 0.36342 0.36369 0.40141 0.41038 Eigenvalues --- 0.41882 0.440171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D20 1 0.67476 -0.56689 -0.13388 0.13388 -0.12985 D36 A25 A1 A16 A10 1 0.12985 -0.12533 -0.12533 0.11247 0.11247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04766 -0.07735 -0.00238 -0.02842 2 R2 -0.61951 0.67476 0.00000 0.00590 3 R3 0.00307 0.00019 -0.02458 0.00618 4 R4 0.00256 -0.00039 0.00000 0.01807 5 R5 -0.04819 0.07240 0.00000 0.01929 6 R6 0.00009 -0.00226 -0.00863 0.02314 7 R7 0.62065 -0.56689 0.00000 0.03370 8 R8 -0.00294 0.00294 0.01716 0.04168 9 R9 -0.00242 0.00078 0.00000 0.04705 10 R10 -0.04819 0.07240 0.00046 0.05547 11 R11 -0.00242 0.00078 0.00000 0.05644 12 R12 -0.00294 0.00294 0.00070 0.05684 13 R13 0.04766 -0.07735 0.00000 0.05861 14 R14 0.00009 -0.00226 0.00098 0.06066 15 R15 0.00256 -0.00039 0.00000 0.07047 16 R16 0.00307 0.00019 0.00233 0.07323 17 A1 0.11884 -0.12533 0.00000 0.07720 18 A2 -0.01645 0.01490 -0.00811 0.07937 19 A3 -0.02242 0.01905 0.00219 0.08032 20 A4 -0.00131 0.02470 0.00000 0.08108 21 A5 0.00833 0.00767 -0.00444 0.08177 22 A6 -0.01524 0.00635 0.00000 0.10233 23 A7 0.00004 0.00548 -0.01009 0.10581 24 A8 -0.00924 0.00272 0.00000 0.12348 25 A9 0.00918 -0.00802 0.00000 0.15971 26 A10 -0.11777 0.11247 0.00034 0.15972 27 A11 0.03089 -0.03067 0.00000 0.17488 28 A12 0.02456 -0.02791 0.00607 0.22145 29 A13 -0.00029 -0.00078 0.00287 0.36028 30 A14 -0.01053 0.01342 0.00000 0.36030 31 A15 0.01938 -0.01476 0.00000 0.36030 32 A16 -0.11777 0.11247 0.00308 0.36032 33 A17 -0.01053 0.01342 0.00027 0.36057 34 A18 -0.00029 -0.00078 0.00000 0.36058 35 A19 0.02456 -0.02791 0.00000 0.36058 36 A20 0.03089 -0.03067 0.00601 0.36092 37 A21 0.01938 -0.01476 0.00613 0.36342 38 A22 0.00004 0.00548 0.00000 0.36369 39 A23 0.00918 -0.00802 0.00000 0.40141 40 A24 -0.00924 0.00272 0.00405 0.41038 41 A25 0.11884 -0.12533 0.00000 0.41882 42 A26 0.00833 0.00767 -0.02123 0.44017 43 A27 -0.00131 0.02470 0.000001000.00000 44 A28 -0.02242 0.01905 0.000001000.00000 45 A29 -0.01645 0.01490 0.000001000.00000 46 A30 -0.01524 0.00635 0.000001000.00000 47 D1 0.05996 -0.04823 0.000001000.00000 48 D2 0.06010 -0.05194 0.000001000.00000 49 D3 0.12545 -0.09058 0.000001000.00000 50 D4 0.12559 -0.09429 0.000001000.00000 51 D5 -0.01680 0.01411 0.000001000.00000 52 D6 -0.01666 0.01040 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00647 0.01015 0.000001000.00000 55 D9 0.00759 -0.00898 0.000001000.00000 56 D10 -0.00759 0.00898 0.000001000.00000 57 D11 -0.01407 0.01913 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00647 -0.01015 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01407 -0.01913 0.000001000.00000 62 D16 0.06205 -0.07442 0.000001000.00000 63 D17 0.12580 -0.13388 0.000001000.00000 64 D18 -0.01442 0.00213 0.000001000.00000 65 D19 0.06136 -0.07039 0.000001000.00000 66 D20 0.12511 -0.12985 0.000001000.00000 67 D21 -0.01510 0.00616 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00204 -0.00240 0.000001000.00000 70 D24 0.01454 -0.01245 0.000001000.00000 71 D25 -0.01454 0.01245 0.000001000.00000 72 D26 -0.01658 0.01005 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00204 0.00240 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01658 -0.01005 0.000001000.00000 77 D31 -0.06205 0.07442 0.000001000.00000 78 D32 -0.06136 0.07039 0.000001000.00000 79 D33 0.01442 -0.00213 0.000001000.00000 80 D34 0.01510 -0.00616 0.000001000.00000 81 D35 -0.12580 0.13388 0.000001000.00000 82 D36 -0.12511 0.12985 0.000001000.00000 83 D37 -0.05996 0.04823 0.000001000.00000 84 D38 0.01680 -0.01411 0.000001000.00000 85 D39 -0.12545 0.09058 0.000001000.00000 86 D40 -0.06010 0.05194 0.000001000.00000 87 D41 0.01666 -0.01040 0.000001000.00000 88 D42 -0.12559 0.09429 0.000001000.00000 RFO step: Lambda0=1.983130923D-04 Lambda=-2.70315905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06791777 RMS(Int)= 0.00255738 Iteration 2 RMS(Cart)= 0.00246995 RMS(Int)= 0.00134986 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00134986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134986 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64277 -0.01284 0.00000 -0.01936 -0.01936 2.62341 R2 5.32885 -0.00260 0.00000 -0.05337 -0.05323 5.27562 R3 2.04596 0.00191 0.00000 0.00201 0.00201 2.04798 R4 2.04684 0.00255 0.00000 0.00430 0.00430 2.05114 R5 2.64080 -0.00718 0.00000 0.00050 0.00050 2.64130 R6 2.04464 0.00501 0.00000 0.01183 0.01183 2.05646 R7 5.36121 -0.00403 0.00000 -0.19641 -0.19656 5.16465 R8 2.04825 0.00232 0.00000 0.00223 0.00223 2.05048 R9 2.04933 0.00299 0.00000 0.00453 0.00453 2.05385 R10 2.64080 -0.00718 0.00000 0.00050 0.00050 2.64130 R11 2.04933 0.00299 0.00000 0.00453 0.00453 2.05385 R12 2.04825 0.00232 0.00000 0.00223 0.00223 2.05048 R13 2.64277 -0.01284 0.00000 -0.01936 -0.01936 2.62341 R14 2.04464 0.00501 0.00000 0.01183 0.01183 2.05646 R15 2.04684 0.00255 0.00000 0.00430 0.00430 2.05114 R16 2.04596 0.00191 0.00000 0.00201 0.00201 2.04798 A1 1.52852 0.00334 0.00000 0.02484 0.02539 1.55392 A2 2.08948 0.00095 0.00000 0.01747 0.01715 2.10663 A3 2.09372 -0.00008 0.00000 0.01000 0.00964 2.10336 A4 1.76802 -0.00283 0.00000 -0.04962 -0.05000 1.71801 A5 1.79791 -0.00661 0.00000 -0.05886 -0.05935 1.73855 A6 2.01842 0.00170 0.00000 0.00861 0.00527 2.02369 A7 2.18630 0.00236 0.00000 -0.00558 -0.00578 2.18052 A8 2.04766 -0.00145 0.00000 0.00198 0.00178 2.04944 A9 2.04789 -0.00110 0.00000 0.00180 0.00158 2.04947 A10 1.52236 0.00368 0.00000 0.05230 0.05268 1.57504 A11 2.08107 0.00142 0.00000 0.02079 0.02159 2.10266 A12 2.08084 -0.00035 0.00000 0.01076 0.01105 2.09189 A13 1.92997 -0.00652 0.00000 -0.09096 -0.09184 1.83813 A14 1.78747 -0.00711 0.00000 -0.06089 -0.06197 1.72550 A15 1.96826 0.00441 0.00000 0.02570 0.01974 1.98800 A16 1.52236 0.00368 0.00000 0.05230 0.05268 1.57504 A17 1.78747 -0.00711 0.00000 -0.06089 -0.06197 1.72550 A18 1.92997 -0.00652 0.00000 -0.09096 -0.09184 1.83813 A19 2.08084 -0.00035 0.00000 0.01076 0.01105 2.09189 A20 2.08107 0.00142 0.00000 0.02079 0.02159 2.10266 A21 1.96826 0.00441 0.00000 0.02570 0.01974 1.98800 A22 2.18630 0.00236 0.00000 -0.00558 -0.00578 2.18052 A23 2.04789 -0.00110 0.00000 0.00180 0.00158 2.04947 A24 2.04766 -0.00145 0.00000 0.00198 0.00178 2.04944 A25 1.52852 0.00334 0.00000 0.02484 0.02539 1.55392 A26 1.79791 -0.00661 0.00000 -0.05886 -0.05935 1.73855 A27 1.76802 -0.00283 0.00000 -0.04962 -0.05000 1.71801 A28 2.09372 -0.00008 0.00000 0.01000 0.00964 2.10336 A29 2.08948 0.00095 0.00000 0.01747 0.01715 2.10663 A30 2.01842 0.00170 0.00000 0.00861 0.00527 2.02369 D1 1.66018 -0.00666 0.00000 -0.08261 -0.08277 1.57741 D2 -1.42424 -0.00256 0.00000 -0.04421 -0.04433 -1.46857 D3 -2.84914 -0.00794 0.00000 -0.12431 -0.12455 -2.97368 D4 0.34963 -0.00383 0.00000 -0.08591 -0.08611 0.26352 D5 -0.14860 -0.00095 0.00000 -0.02987 -0.02973 -0.17833 D6 3.05017 0.00316 0.00000 0.00853 0.00871 3.05888 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09816 -0.00016 0.00000 -0.01128 -0.01036 -2.10852 D9 2.09156 0.00147 0.00000 0.01970 0.01874 2.11030 D10 -2.09156 -0.00147 0.00000 -0.01970 -0.01874 -2.11030 D11 2.09347 -0.00163 0.00000 -0.03098 -0.02910 2.06436 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09816 0.00016 0.00000 0.01128 0.01036 2.10852 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09347 0.00163 0.00000 0.03098 0.02910 -2.06436 D16 -1.65700 0.00648 0.00000 0.06849 0.06858 -1.58842 D17 2.66974 0.01163 0.00000 0.13974 0.14008 2.80983 D18 0.13510 0.00035 0.00000 0.02880 0.02837 0.16347 D19 1.42741 0.00236 0.00000 0.03010 0.03015 1.45756 D20 -0.52903 0.00752 0.00000 0.10134 0.10165 -0.42738 D21 -3.06368 -0.00376 0.00000 -0.00959 -0.01006 -3.07374 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08268 -0.00002 0.00000 0.01868 0.01693 2.09962 D24 -2.09915 -0.00197 0.00000 -0.02889 -0.02669 -2.12584 D25 2.09915 0.00197 0.00000 0.02889 0.02669 2.12584 D26 -2.10135 0.00196 0.00000 0.04756 0.04362 -2.05773 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08268 0.00002 0.00000 -0.01868 -0.01693 -2.09962 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10135 -0.00196 0.00000 -0.04756 -0.04362 2.05773 D31 1.65700 -0.00648 0.00000 -0.06849 -0.06858 1.58842 D32 -1.42741 -0.00236 0.00000 -0.03010 -0.03015 -1.45756 D33 -0.13510 -0.00035 0.00000 -0.02880 -0.02837 -0.16347 D34 3.06368 0.00376 0.00000 0.00959 0.01006 3.07374 D35 -2.66974 -0.01163 0.00000 -0.13974 -0.14008 -2.80983 D36 0.52903 -0.00752 0.00000 -0.10134 -0.10165 0.42738 D37 -1.66018 0.00666 0.00000 0.08261 0.08277 -1.57741 D38 0.14860 0.00095 0.00000 0.02987 0.02973 0.17833 D39 2.84914 0.00794 0.00000 0.12431 0.12455 2.97368 D40 1.42424 0.00256 0.00000 0.04421 0.04433 1.46857 D41 -3.05017 -0.00316 0.00000 -0.00853 -0.00871 -3.05888 D42 -0.34963 0.00383 0.00000 0.08591 0.08611 -0.26352 Item Value Threshold Converged? Maximum Force 0.012839 0.000450 NO RMS Force 0.004489 0.000300 NO Maximum Displacement 0.213444 0.001800 NO RMS Displacement 0.068380 0.001200 NO Predicted change in Energy=-1.437119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740201 2.587648 -0.458660 2 6 0 1.319532 1.347732 -0.225820 3 6 0 1.005630 0.174886 -0.918286 4 6 0 -0.908919 -0.422665 0.938268 5 6 0 -0.603330 0.747587 1.638794 6 6 0 -1.215488 1.977258 1.437787 7 1 0 1.139588 3.481160 0.006768 8 1 0 2.006776 1.265352 0.613917 9 1 0 0.233851 0.712004 2.333136 10 1 0 -2.101740 2.056633 0.816188 11 1 0 -1.038829 2.801254 2.119196 12 1 0 0.107866 2.746274 -1.326484 13 1 0 1.687534 -0.669082 -0.908667 14 1 0 0.373928 0.220624 -1.801524 15 1 0 -1.775250 -0.450157 0.282550 16 1 0 -0.628602 -1.391972 1.337308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388247 0.000000 3 C 2.470452 1.397717 0.000000 4 C 3.705805 3.074964 2.733013 0.000000 5 C 3.096808 2.744879 3.074964 1.397717 0.000000 6 C 2.791740 3.096808 3.705805 2.470452 1.388247 7 H 1.083742 2.153600 3.435858 4.505988 3.629558 8 H 2.122051 1.088232 2.130506 3.384655 2.851510 9 H 3.401259 2.851510 3.384655 2.130506 1.088232 10 H 3.159722 3.646015 4.025559 2.754023 2.153024 11 H 3.139414 3.629558 4.505988 3.435858 2.153600 12 H 1.085416 2.153024 2.754023 4.025559 3.646015 13 H 3.421438 2.160844 1.085065 3.195851 3.707367 14 H 2.745951 2.155779 1.086853 3.092892 3.615040 15 H 4.013122 3.615040 3.092892 1.086853 2.155779 16 H 4.575642 3.707367 3.195851 1.085065 2.160844 6 7 8 9 10 6 C 0.000000 7 H 3.139414 0.000000 8 H 3.401259 2.455698 0.000000 9 H 2.122051 3.728347 2.530844 0.000000 10 H 1.085416 3.631892 4.188907 3.092595 0.000000 11 H 1.083742 3.109682 3.728347 2.455698 1.839040 12 H 3.159722 1.839040 3.092595 4.188907 3.154204 13 H 4.575642 4.285181 2.482381 3.811808 4.976269 14 H 4.013122 3.806213 3.097097 4.166113 4.043795 15 H 2.745951 4.901794 4.166113 3.097097 2.583672 16 H 3.421438 5.352032 3.811808 2.482381 3.786103 11 12 13 14 15 11 H 0.000000 12 H 3.631892 0.000000 13 H 5.352032 3.786103 0.000000 14 H 4.901794 2.583672 1.820531 0.000000 15 H 3.806213 4.043795 3.668487 3.067943 0.000000 16 H 4.285181 4.976269 3.306276 3.668487 1.820531 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396654 1.183468 1.395870 2 6 0 -0.396654 -0.204582 1.372440 3 6 0 0.749175 -1.004990 1.366507 4 6 0 0.749175 -1.004990 -1.366507 5 6 0 -0.396654 -0.204582 -1.372440 6 6 0 -0.396654 1.183468 -1.395870 7 1 0 -1.316407 1.734175 1.554841 8 1 0 -1.357547 -0.704061 1.265422 9 1 0 -1.357547 -0.704061 -1.265422 10 1 0 0.522497 1.731598 -1.577102 11 1 0 -1.316407 1.734175 -1.554841 12 1 0 0.522497 1.731598 1.577102 13 1 0 0.691960 -2.049947 1.653138 14 1 0 1.724289 -0.555146 1.533972 15 1 0 1.724289 -0.555146 -1.533972 16 1 0 0.691960 -2.049947 -1.653138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272849 2.8314245 1.9542817 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4431424310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.887754 0.000000 0.000000 -0.460317 Ang= -54.82 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.467825068 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002327624 -0.007001384 0.003800461 2 6 0.002095012 0.004352092 -0.013856113 3 6 -0.000114007 0.004088398 0.002560662 4 6 0.001182593 0.004493080 0.001303339 5 6 -0.014481857 -0.000821718 0.002218609 6 6 0.005804913 -0.005916086 0.000428506 7 1 -0.003103645 0.000193886 0.004113163 8 1 0.003413142 0.000450200 -0.001593998 9 1 -0.001591766 -0.001111883 0.003259301 10 1 0.001473944 0.000740123 -0.003375174 11 1 0.003797802 0.002347898 -0.002579224 12 1 -0.003411725 -0.000784744 0.001362498 13 1 -0.003982405 -0.003935090 0.008019026 14 1 -0.003887707 0.000556830 0.002056156 15 1 0.001714350 0.002305289 -0.003376203 16 1 0.008763735 0.000043110 -0.004341007 ------------------------------------------------------------------- Cartesian Forces: Max 0.014481857 RMS 0.004462259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008073575 RMS 0.003122841 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 LST/QST climbing along tangent vector Eigenvalues --- -0.02718 0.00582 0.00973 0.01812 0.01940 Eigenvalues --- 0.02256 0.03406 0.04384 0.04739 0.05538 Eigenvalues --- 0.05647 0.05684 0.06067 0.06221 0.07243 Eigenvalues --- 0.07438 0.07807 0.07955 0.07993 0.08004 Eigenvalues --- 0.08205 0.09930 0.10536 0.12640 0.15921 Eigenvalues --- 0.15928 0.17652 0.22163 0.36028 0.36030 Eigenvalues --- 0.36030 0.36038 0.36057 0.36058 0.36058 Eigenvalues --- 0.36102 0.36369 0.36371 0.40093 0.41012 Eigenvalues --- 0.41865 0.439661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D20 1 0.62146 -0.61883 -0.13126 0.13126 -0.12915 D36 D42 D4 D39 D3 1 0.12915 0.12337 -0.12337 0.12215 -0.12215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04694 -0.04694 0.00167 -0.02718 2 R2 -0.62146 0.62146 0.00000 0.00582 3 R3 0.00319 -0.00319 -0.01041 0.00973 4 R4 0.00274 -0.00274 0.00000 0.01812 5 R5 -0.04839 0.04839 0.00000 0.01940 6 R6 0.00045 -0.00045 -0.00228 0.02256 7 R7 0.61883 -0.61883 0.00000 0.03406 8 R8 -0.00280 0.00280 0.00618 0.04384 9 R9 -0.00223 0.00223 0.00000 0.04739 10 R10 -0.04839 0.04839 -0.00033 0.05538 11 R11 -0.00223 0.00223 0.00000 0.05647 12 R12 -0.00280 0.00280 -0.00053 0.05684 13 R13 0.04694 -0.04694 0.00000 0.06067 14 R14 0.00045 -0.00045 0.00048 0.06221 15 R15 0.00274 -0.00274 0.00000 0.07243 16 R16 0.00319 -0.00319 0.00020 0.07438 17 A1 0.11971 -0.11971 0.00000 0.07807 18 A2 -0.01134 0.01134 0.00193 0.07955 19 A3 -0.01696 0.01696 0.00000 0.07993 20 A4 -0.00573 0.00573 0.00174 0.08004 21 A5 0.00596 -0.00596 0.00087 0.08205 22 A6 -0.01262 0.01262 0.00000 0.09930 23 A7 0.00021 -0.00021 -0.00353 0.10536 24 A8 -0.00922 0.00922 0.00000 0.12640 25 A9 0.00888 -0.00888 0.00000 0.15921 26 A10 -0.11613 0.11613 -0.00008 0.15928 27 A11 0.02474 -0.02474 0.00000 0.17652 28 A12 0.02021 -0.02021 0.00217 0.22163 29 A13 0.00069 -0.00069 0.00030 0.36028 30 A14 -0.01165 0.01165 0.00000 0.36030 31 A15 0.01638 -0.01638 0.00000 0.36030 32 A16 -0.11613 0.11613 0.00029 0.36038 33 A17 -0.01165 0.01165 0.00021 0.36057 34 A18 0.00069 -0.00069 0.00000 0.36058 35 A19 0.02021 -0.02021 0.00000 0.36058 36 A20 0.02474 -0.02474 0.00094 0.36102 37 A21 0.01638 -0.01638 0.00000 0.36369 38 A22 0.00021 -0.00021 0.00062 0.36371 39 A23 0.00888 -0.00888 0.00000 0.40093 40 A24 -0.00922 0.00922 0.00031 0.41012 41 A25 0.11971 -0.11971 0.00000 0.41865 42 A26 0.00596 -0.00596 -0.00594 0.43966 43 A27 -0.00573 0.00573 0.000001000.00000 44 A28 -0.01696 0.01696 0.000001000.00000 45 A29 -0.01134 0.01134 0.000001000.00000 46 A30 -0.01262 0.01262 0.000001000.00000 47 D1 0.05804 -0.05804 0.000001000.00000 48 D2 0.05926 -0.05926 0.000001000.00000 49 D3 0.12215 -0.12215 0.000001000.00000 50 D4 0.12337 -0.12337 0.000001000.00000 51 D5 -0.01871 0.01871 0.000001000.00000 52 D6 -0.01750 0.01750 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00563 0.00563 0.000001000.00000 55 D9 0.00760 -0.00760 0.000001000.00000 56 D10 -0.00760 0.00760 0.000001000.00000 57 D11 -0.01322 0.01322 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00563 -0.00563 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01322 -0.01322 0.000001000.00000 62 D16 0.06491 -0.06491 0.000001000.00000 63 D17 0.13126 -0.13126 0.000001000.00000 64 D18 -0.01423 0.01423 0.000001000.00000 65 D19 0.06279 -0.06279 0.000001000.00000 66 D20 0.12915 -0.12915 0.000001000.00000 67 D21 -0.01635 0.01635 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00184 0.00184 0.000001000.00000 70 D24 0.01160 -0.01160 0.000001000.00000 71 D25 -0.01160 0.01160 0.000001000.00000 72 D26 -0.01344 0.01344 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00184 -0.00184 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01344 -0.01344 0.000001000.00000 77 D31 -0.06491 0.06491 0.000001000.00000 78 D32 -0.06279 0.06279 0.000001000.00000 79 D33 0.01423 -0.01423 0.000001000.00000 80 D34 0.01635 -0.01635 0.000001000.00000 81 D35 -0.13126 0.13126 0.000001000.00000 82 D36 -0.12915 0.12915 0.000001000.00000 83 D37 -0.05804 0.05804 0.000001000.00000 84 D38 0.01871 -0.01871 0.000001000.00000 85 D39 -0.12215 0.12215 0.000001000.00000 86 D40 -0.05926 0.05926 0.000001000.00000 87 D41 0.01750 -0.01750 0.000001000.00000 88 D42 -0.12337 0.12337 0.000001000.00000 RFO step: Lambda0=1.028103315D-04 Lambda=-7.50718702D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.06352234 RMS(Int)= 0.00163781 Iteration 2 RMS(Cart)= 0.00190262 RMS(Int)= 0.00076274 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00076274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076274 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62341 -0.00655 0.00000 -0.00171 -0.00171 2.62170 R2 5.27562 -0.00240 0.00000 -0.17986 -0.17981 5.09581 R3 2.04798 0.00078 0.00000 0.00007 0.00007 2.04805 R4 2.05114 0.00078 0.00000 0.00046 0.00046 2.05160 R5 2.64130 -0.00509 0.00000 -0.00800 -0.00800 2.63330 R6 2.05646 0.00089 0.00000 0.00133 0.00133 2.05779 R7 5.16465 -0.00711 0.00000 -0.16198 -0.16203 5.00262 R8 2.05048 0.00063 0.00000 -0.00162 -0.00162 2.04885 R9 2.05385 0.00061 0.00000 -0.00119 -0.00119 2.05267 R10 2.64130 -0.00509 0.00000 -0.00800 -0.00800 2.63330 R11 2.05385 0.00061 0.00000 -0.00119 -0.00119 2.05267 R12 2.05048 0.00063 0.00000 -0.00162 -0.00162 2.04885 R13 2.62341 -0.00655 0.00000 -0.00171 -0.00171 2.62170 R14 2.05646 0.00089 0.00000 0.00133 0.00133 2.05779 R15 2.05114 0.00078 0.00000 0.00046 0.00046 2.05160 R16 2.04798 0.00078 0.00000 0.00007 0.00007 2.04805 A1 1.55392 0.00250 0.00000 0.04288 0.04297 1.59689 A2 2.10663 0.00035 0.00000 0.00652 0.00671 2.11334 A3 2.10336 -0.00001 0.00000 0.00323 0.00377 2.10713 A4 1.71801 -0.00105 0.00000 -0.02835 -0.02865 1.68937 A5 1.73855 -0.00555 0.00000 -0.05524 -0.05548 1.68307 A6 2.02369 0.00098 0.00000 0.00344 0.00185 2.02555 A7 2.18052 0.00200 0.00000 -0.00287 -0.00312 2.17741 A8 2.04944 -0.00095 0.00000 0.00123 0.00099 2.05043 A9 2.04947 -0.00131 0.00000 -0.00167 -0.00191 2.04757 A10 1.57504 0.00343 0.00000 0.03922 0.03944 1.61448 A11 2.10266 0.00035 0.00000 0.00982 0.01003 2.11269 A12 2.09189 -0.00037 0.00000 0.00643 0.00654 2.09844 A13 1.83813 -0.00411 0.00000 -0.06640 -0.06670 1.77143 A14 1.72550 -0.00565 0.00000 -0.05312 -0.05357 1.67193 A15 1.98800 0.00283 0.00000 0.02037 0.01695 2.00494 A16 1.57504 0.00343 0.00000 0.03922 0.03944 1.61448 A17 1.72550 -0.00565 0.00000 -0.05312 -0.05357 1.67193 A18 1.83813 -0.00411 0.00000 -0.06640 -0.06670 1.77143 A19 2.09189 -0.00037 0.00000 0.00643 0.00654 2.09844 A20 2.10266 0.00035 0.00000 0.00982 0.01003 2.11269 A21 1.98800 0.00283 0.00000 0.02037 0.01695 2.00494 A22 2.18052 0.00200 0.00000 -0.00287 -0.00312 2.17741 A23 2.04947 -0.00131 0.00000 -0.00167 -0.00191 2.04757 A24 2.04944 -0.00095 0.00000 0.00123 0.00099 2.05043 A25 1.55392 0.00250 0.00000 0.04288 0.04297 1.59689 A26 1.73855 -0.00555 0.00000 -0.05524 -0.05548 1.68307 A27 1.71801 -0.00105 0.00000 -0.02835 -0.02865 1.68937 A28 2.10336 -0.00001 0.00000 0.00323 0.00377 2.10713 A29 2.10663 0.00035 0.00000 0.00652 0.00671 2.11334 A30 2.02369 0.00098 0.00000 0.00344 0.00185 2.02555 D1 1.57741 -0.00588 0.00000 -0.07787 -0.07796 1.49945 D2 -1.46857 -0.00256 0.00000 -0.03578 -0.03582 -1.50439 D3 -2.97368 -0.00559 0.00000 -0.08472 -0.08473 -3.05841 D4 0.26352 -0.00226 0.00000 -0.04263 -0.04259 0.22093 D5 -0.17833 -0.00091 0.00000 -0.03942 -0.03944 -0.21777 D6 3.05888 0.00241 0.00000 0.00267 0.00270 3.06158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10852 -0.00001 0.00000 -0.00682 -0.00601 -2.11454 D9 2.11030 0.00069 0.00000 0.01163 0.01116 2.12146 D10 -2.11030 -0.00069 0.00000 -0.01163 -0.01116 -2.12146 D11 2.06436 -0.00070 0.00000 -0.01844 -0.01717 2.04719 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10852 0.00001 0.00000 0.00682 0.00601 2.11454 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06436 0.00070 0.00000 0.01844 0.01717 -2.04719 D16 -1.58842 0.00543 0.00000 0.07973 0.07978 -1.50864 D17 2.80983 0.00807 0.00000 0.13162 0.13178 2.94161 D18 0.16347 0.00084 0.00000 0.04182 0.04161 0.20508 D19 1.45756 0.00212 0.00000 0.03778 0.03785 1.49541 D20 -0.42738 0.00476 0.00000 0.08968 0.08985 -0.33753 D21 -3.07374 -0.00247 0.00000 -0.00012 -0.00031 -3.07406 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09962 -0.00029 0.00000 0.00862 0.00753 2.10714 D24 -2.12584 -0.00076 0.00000 -0.01146 -0.01030 -2.13614 D25 2.12584 0.00076 0.00000 0.01146 0.01030 2.13614 D26 -2.05773 0.00047 0.00000 0.02008 0.01783 -2.03990 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09962 0.00029 0.00000 -0.00862 -0.00753 -2.10714 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05773 -0.00047 0.00000 -0.02008 -0.01783 2.03990 D31 1.58842 -0.00543 0.00000 -0.07973 -0.07978 1.50864 D32 -1.45756 -0.00212 0.00000 -0.03778 -0.03785 -1.49541 D33 -0.16347 -0.00084 0.00000 -0.04182 -0.04161 -0.20508 D34 3.07374 0.00247 0.00000 0.00012 0.00031 3.07406 D35 -2.80983 -0.00807 0.00000 -0.13162 -0.13178 -2.94161 D36 0.42738 -0.00476 0.00000 -0.08968 -0.08985 0.33753 D37 -1.57741 0.00588 0.00000 0.07787 0.07796 -1.49945 D38 0.17833 0.00091 0.00000 0.03942 0.03944 0.21777 D39 2.97368 0.00559 0.00000 0.08472 0.08473 3.05841 D40 1.46857 0.00256 0.00000 0.03578 0.03582 1.50439 D41 -3.05888 -0.00241 0.00000 -0.00267 -0.00270 -3.06158 D42 -0.26352 0.00226 0.00000 0.04263 0.04259 -0.22093 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.153764 0.001800 NO RMS Displacement 0.063704 0.001200 NO Predicted change in Energy=-9.463155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708934 2.576116 -0.424580 2 6 0 1.329219 1.350065 -0.232820 3 6 0 0.976902 0.170725 -0.886141 4 6 0 -0.877583 -0.408079 0.912168 5 6 0 -0.610527 0.744651 1.648167 6 6 0 -1.180099 1.986529 1.407230 7 1 0 1.080206 3.472631 0.058116 8 1 0 2.059446 1.276728 0.571651 9 1 0 0.191116 0.693603 2.383386 10 1 0 -2.031250 2.086592 0.740757 11 1 0 -0.988446 2.826984 2.064104 12 1 0 0.028203 2.729369 -1.256311 13 1 0 1.609980 -0.707918 -0.834164 14 1 0 0.301006 0.197252 -1.736049 15 1 0 -1.707125 -0.429506 0.211251 16 1 0 -0.547233 -1.381206 1.257703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387344 0.000000 3 C 2.463889 1.393484 0.000000 4 C 3.634467 3.045003 2.647271 0.000000 5 C 3.064559 2.768981 3.045003 1.393484 0.000000 6 C 2.696588 3.064559 3.634467 2.463889 1.387344 7 H 1.083780 2.156835 3.435823 4.429701 3.581720 8 H 2.122444 1.088938 2.126101 3.403038 2.927585 9 H 3.420038 2.927585 3.403038 2.126101 1.088938 10 H 3.017657 3.575343 3.919990 2.753854 2.154682 11 H 3.022844 3.581720 4.429701 3.435823 2.156835 12 H 1.085660 2.154682 2.753854 3.919990 3.575343 13 H 3.429944 2.162345 1.084206 3.054103 3.633535 14 H 2.746880 2.155434 1.086224 2.961173 3.547316 15 H 3.908373 3.547316 2.961173 1.086224 2.155434 16 H 4.479780 3.633535 3.054103 1.084206 2.162345 6 7 8 9 10 6 C 0.000000 7 H 3.022844 0.000000 8 H 3.420038 2.458581 0.000000 9 H 2.122444 3.730999 2.667035 0.000000 10 H 1.085660 3.473940 4.173521 3.094763 0.000000 11 H 1.083780 2.952993 3.730999 2.458581 1.840344 12 H 3.017657 1.840344 3.094763 4.173521 2.939862 13 H 4.479780 4.307414 2.473288 3.785507 4.852651 14 H 3.908373 3.815009 3.095620 4.150684 3.891477 15 H 2.746880 4.797847 4.150684 3.095620 2.591560 16 H 3.429944 5.258070 3.785507 2.473288 3.807252 11 12 13 14 15 11 H 0.000000 12 H 3.473940 0.000000 13 H 5.258070 3.807252 0.000000 14 H 4.797847 2.591560 1.829246 0.000000 15 H 3.815009 3.891477 3.489067 2.866599 0.000000 16 H 4.307414 4.852651 3.079415 3.489067 1.829246 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196362 1.230504 1.348294 2 6 0 -0.446453 0.001601 1.384490 3 6 0 0.196362 -1.233261 1.323635 4 6 0 0.196362 -1.233261 -1.323635 5 6 0 -0.446453 0.001601 -1.384490 6 6 0 0.196362 1.230504 -1.348294 7 1 0 -0.355269 2.154542 1.476496 8 1 0 -1.534197 0.001799 1.333517 9 1 0 -1.534197 0.001799 -1.333517 10 1 0 1.273127 1.297132 -1.469931 11 1 0 -0.355269 2.154542 -1.476496 12 1 0 1.273127 1.297132 1.469931 13 1 0 -0.336611 -2.152367 1.539707 14 1 0 1.275318 -1.294169 1.433299 15 1 0 1.275318 -1.294169 -1.433299 16 1 0 -0.336611 -2.152367 -1.539707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3303641 2.9496322 2.0115512 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0651211372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971075 0.000000 0.000000 0.238774 Ang= 27.63 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.477206634 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000717451 -0.004699394 0.005200992 2 6 0.002633560 0.003766834 -0.011019803 3 6 -0.002933951 0.000664022 0.004185680 4 6 0.003725946 0.002742644 -0.002272475 5 6 -0.011593155 -0.000673468 0.002775955 6 6 0.006376291 -0.002485365 -0.001677866 7 1 -0.001285679 0.000001836 0.002227544 8 1 0.002433146 0.000578614 -0.001380591 9 1 -0.001446147 -0.000632153 0.002381191 10 1 0.001308444 0.000331428 -0.002417194 11 1 0.002095677 0.001057191 -0.001051384 12 1 -0.002377842 -0.000819099 0.001157428 13 1 -0.002121482 -0.002067491 0.005054326 14 1 -0.002520281 0.000424246 0.001255693 15 1 0.001018457 0.001528722 -0.002175849 16 1 0.005404467 0.000281434 -0.002243647 ------------------------------------------------------------------- Cartesian Forces: Max 0.011593155 RMS 0.003437839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006721189 RMS 0.002311215 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 --- -0.02843 0.00579 0.00795 0.01778 0.01952 Eigenvalues --- 0.02259 0.03471 0.04620 0.04806 0.05520 Eigenvalues --- 0.05637 0.05653 0.06092 0.06326 0.07467 Eigenvalues --- 0.07508 0.07874 0.07913 0.07919 0.08039 Eigenvalues --- 0.08345 0.09611 0.10584 0.13042 0.15842 Eigenvalues --- 0.15857 0.17898 0.22184 0.36029 0.36030 Eigenvalues --- 0.36030 0.36038 0.36058 0.36058 0.36058 Eigenvalues --- 0.36103 0.36369 0.36371 0.40003 0.41202 Eigenvalues --- 0.41824 0.439841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A16 A10 D3 1 0.63040 -0.62430 0.12331 0.12331 -0.12017 D39 A25 A1 D4 D42 1 0.12017 -0.11365 -0.11365 -0.11176 0.11176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04691 -0.07731 0.00266 -0.02843 2 R2 -0.62349 0.63040 0.00000 0.00579 3 R3 0.00314 -0.00005 -0.01635 0.00795 4 R4 0.00268 -0.00059 0.00000 0.01778 5 R5 -0.04812 0.07040 0.00000 0.01952 6 R6 0.00035 -0.00258 0.00249 0.02259 7 R7 0.61630 -0.62430 0.00000 0.03471 8 R8 -0.00288 0.00211 0.00867 0.04620 9 R9 -0.00232 -0.00002 0.00000 0.04806 10 R10 -0.04812 0.07040 -0.00103 0.05520 11 R11 -0.00232 -0.00002 0.00000 0.05637 12 R12 -0.00288 0.00211 -0.00116 0.05653 13 R13 0.04691 -0.07731 0.00000 0.06092 14 R14 0.00035 -0.00258 0.00060 0.06326 15 R15 0.00268 -0.00059 0.00000 0.07467 16 R16 0.00314 -0.00005 -0.00129 0.07508 17 A1 0.11931 -0.11365 0.00000 0.07874 18 A2 -0.00992 0.01232 0.00000 0.07913 19 A3 -0.01375 0.01505 -0.00150 0.07919 20 A4 -0.00577 0.01683 0.00292 0.08039 21 A5 0.00518 -0.00733 -0.00095 0.08345 22 A6 -0.01178 0.00390 0.00000 0.09611 23 A7 0.00009 0.00652 -0.00634 0.10584 24 A8 -0.00891 0.00256 0.00000 0.13042 25 A9 0.00861 -0.00995 0.00000 0.15842 26 A10 -0.11551 0.12331 0.00021 0.15857 27 A11 0.01967 -0.01983 0.00000 0.17898 28 A12 0.01623 -0.01841 0.00240 0.22184 29 A13 0.00086 -0.02087 0.00024 0.36029 30 A14 -0.01110 -0.00061 0.00000 0.36030 31 A15 0.01425 -0.00304 0.00000 0.36030 32 A16 -0.11551 0.12331 0.00043 0.36038 33 A17 -0.01110 -0.00061 0.00012 0.36058 34 A18 0.00086 -0.02087 0.00000 0.36058 35 A19 0.01623 -0.01841 0.00000 0.36058 36 A20 0.01967 -0.01983 0.00161 0.36103 37 A21 0.01425 -0.00304 0.00000 0.36369 38 A22 0.00009 0.00652 0.00079 0.36371 39 A23 0.00861 -0.00995 0.00000 0.40003 40 A24 -0.00891 0.00256 0.00088 0.41202 41 A25 0.11931 -0.11365 0.00000 0.41824 42 A26 0.00518 -0.00733 -0.00692 0.43984 43 A27 -0.00577 0.01683 0.000001000.00000 44 A28 -0.01375 0.01505 0.000001000.00000 45 A29 -0.00992 0.01232 0.000001000.00000 46 A30 -0.01178 0.00390 0.000001000.00000 47 D1 0.05764 -0.07160 0.000001000.00000 48 D2 0.05888 -0.06319 0.000001000.00000 49 D3 0.12296 -0.12017 0.000001000.00000 50 D4 0.12420 -0.11176 0.000001000.00000 51 D5 -0.01900 0.00397 0.000001000.00000 52 D6 -0.01776 0.01238 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00421 0.00227 0.000001000.00000 55 D9 0.00795 -0.00349 0.000001000.00000 56 D10 -0.00795 0.00349 0.000001000.00000 57 D11 -0.01216 0.00575 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00421 -0.00227 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01216 -0.00575 0.000001000.00000 62 D16 0.06497 -0.05205 0.000001000.00000 63 D17 0.13324 -0.10151 0.000001000.00000 64 D18 -0.01461 0.01826 0.000001000.00000 65 D19 0.06248 -0.05955 0.000001000.00000 66 D20 0.13074 -0.10901 0.000001000.00000 67 D21 -0.01711 0.01076 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00146 -0.00093 0.000001000.00000 70 D24 0.01049 -0.00879 0.000001000.00000 71 D25 -0.01049 0.00879 0.000001000.00000 72 D26 -0.01195 0.00787 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00146 0.00093 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01195 -0.00787 0.000001000.00000 77 D31 -0.06497 0.05205 0.000001000.00000 78 D32 -0.06248 0.05955 0.000001000.00000 79 D33 0.01461 -0.01826 0.000001000.00000 80 D34 0.01711 -0.01076 0.000001000.00000 81 D35 -0.13324 0.10151 0.000001000.00000 82 D36 -0.13074 0.10901 0.000001000.00000 83 D37 -0.05764 0.07160 0.000001000.00000 84 D38 0.01900 -0.00397 0.000001000.00000 85 D39 -0.12296 0.12017 0.000001000.00000 86 D40 -0.05888 0.06319 0.000001000.00000 87 D41 0.01776 -0.01238 0.000001000.00000 88 D42 -0.12420 0.11176 0.000001000.00000 RFO step: Lambda0=2.467815746D-04 Lambda=-1.41620027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.05981982 RMS(Int)= 0.00149472 Iteration 2 RMS(Cart)= 0.00207703 RMS(Int)= 0.00049203 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00049203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049203 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62170 -0.00418 0.00000 0.00039 0.00039 2.62209 R2 5.09581 -0.00311 0.00000 -0.20525 -0.20525 4.89057 R3 2.04805 0.00055 0.00000 0.00038 0.00038 2.04843 R4 2.05160 0.00049 0.00000 0.00046 0.00046 2.05206 R5 2.63330 -0.00247 0.00000 -0.00698 -0.00698 2.62632 R6 2.05779 0.00057 0.00000 0.00130 0.00130 2.05910 R7 5.00262 -0.00672 0.00000 -0.15064 -0.15064 4.85198 R8 2.04885 0.00068 0.00000 -0.00025 -0.00025 2.04860 R9 2.05267 0.00060 0.00000 -0.00011 -0.00011 2.05255 R10 2.63330 -0.00247 0.00000 -0.00698 -0.00698 2.62632 R11 2.05267 0.00060 0.00000 -0.00011 -0.00011 2.05255 R12 2.04885 0.00068 0.00000 -0.00025 -0.00025 2.04860 R13 2.62170 -0.00418 0.00000 0.00039 0.00039 2.62209 R14 2.05779 0.00057 0.00000 0.00130 0.00130 2.05910 R15 2.05160 0.00049 0.00000 0.00046 0.00046 2.05206 R16 2.04805 0.00055 0.00000 0.00038 0.00038 2.04843 A1 1.59689 0.00221 0.00000 0.04904 0.04897 1.64586 A2 2.11334 0.00001 0.00000 0.00218 0.00206 2.11540 A3 2.10713 -0.00004 0.00000 -0.00045 0.00033 2.10745 A4 1.68937 0.00020 0.00000 -0.00986 -0.01002 1.67935 A5 1.68307 -0.00469 0.00000 -0.05721 -0.05728 1.62579 A6 2.02555 0.00064 0.00000 0.00282 0.00204 2.02759 A7 2.17741 0.00106 0.00000 -0.00360 -0.00389 2.17351 A8 2.05043 -0.00078 0.00000 -0.00154 -0.00181 2.04862 A9 2.04757 -0.00058 0.00000 0.00010 -0.00018 2.04739 A10 1.61448 0.00288 0.00000 0.03859 0.03863 1.65311 A11 2.11269 -0.00014 0.00000 0.00333 0.00356 2.11625 A12 2.09844 -0.00017 0.00000 0.00377 0.00410 2.10253 A13 1.77143 -0.00197 0.00000 -0.04279 -0.04293 1.72850 A14 1.67193 -0.00457 0.00000 -0.05264 -0.05281 1.61912 A15 2.00494 0.00163 0.00000 0.01379 0.01172 2.01666 A16 1.61448 0.00288 0.00000 0.03859 0.03863 1.65311 A17 1.67193 -0.00457 0.00000 -0.05264 -0.05281 1.61912 A18 1.77143 -0.00197 0.00000 -0.04279 -0.04293 1.72850 A19 2.09844 -0.00017 0.00000 0.00377 0.00410 2.10253 A20 2.11269 -0.00014 0.00000 0.00333 0.00356 2.11625 A21 2.00494 0.00163 0.00000 0.01379 0.01172 2.01666 A22 2.17741 0.00106 0.00000 -0.00360 -0.00389 2.17351 A23 2.04757 -0.00058 0.00000 0.00010 -0.00018 2.04739 A24 2.05043 -0.00078 0.00000 -0.00154 -0.00181 2.04862 A25 1.59689 0.00221 0.00000 0.04904 0.04897 1.64586 A26 1.68307 -0.00469 0.00000 -0.05721 -0.05728 1.62579 A27 1.68937 0.00020 0.00000 -0.00986 -0.01002 1.67935 A28 2.10713 -0.00004 0.00000 -0.00045 0.00033 2.10745 A29 2.11334 0.00001 0.00000 0.00218 0.00206 2.11540 A30 2.02555 0.00064 0.00000 0.00282 0.00204 2.02759 D1 1.49945 -0.00514 0.00000 -0.08099 -0.08108 1.41837 D2 -1.50439 -0.00251 0.00000 -0.03660 -0.03669 -1.54109 D3 -3.05841 -0.00355 0.00000 -0.06219 -0.06216 -3.12058 D4 0.22093 -0.00092 0.00000 -0.01779 -0.01778 0.20315 D5 -0.21777 -0.00099 0.00000 -0.04373 -0.04375 -0.26151 D6 3.06158 0.00163 0.00000 0.00067 0.00064 3.06221 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11454 0.00017 0.00000 -0.00114 -0.00033 -2.11487 D9 2.12146 0.00038 0.00000 0.00883 0.00890 2.13036 D10 -2.12146 -0.00038 0.00000 -0.00883 -0.00890 -2.13036 D11 2.04719 -0.00020 0.00000 -0.00997 -0.00923 2.03796 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11454 -0.00017 0.00000 0.00114 0.00033 2.11487 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04719 0.00020 0.00000 0.00997 0.00923 -2.03796 D16 -1.50864 0.00480 0.00000 0.08646 0.08650 -1.42214 D17 2.94161 0.00533 0.00000 0.11199 0.11204 3.05365 D18 0.20508 0.00117 0.00000 0.04860 0.04853 0.25361 D19 1.49541 0.00217 0.00000 0.04201 0.04202 1.53744 D20 -0.33753 0.00270 0.00000 0.06754 0.06757 -0.26996 D21 -3.07406 -0.00147 0.00000 0.00416 0.00405 -3.07000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10714 -0.00027 0.00000 0.00352 0.00272 2.10986 D24 -2.13614 -0.00027 0.00000 -0.00608 -0.00537 -2.14151 D25 2.13614 0.00027 0.00000 0.00608 0.00537 2.14151 D26 -2.03990 0.00000 0.00000 0.00960 0.00809 -2.03182 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10714 0.00027 0.00000 -0.00352 -0.00272 -2.10986 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03990 0.00000 0.00000 -0.00960 -0.00809 2.03182 D31 1.50864 -0.00480 0.00000 -0.08646 -0.08650 1.42214 D32 -1.49541 -0.00217 0.00000 -0.04201 -0.04202 -1.53744 D33 -0.20508 -0.00117 0.00000 -0.04860 -0.04853 -0.25361 D34 3.07406 0.00147 0.00000 -0.00416 -0.00405 3.07000 D35 -2.94161 -0.00533 0.00000 -0.11199 -0.11204 -3.05365 D36 0.33753 -0.00270 0.00000 -0.06754 -0.06757 0.26996 D37 -1.49945 0.00514 0.00000 0.08099 0.08108 -1.41837 D38 0.21777 0.00099 0.00000 0.04373 0.04375 0.26151 D39 3.05841 0.00355 0.00000 0.06219 0.06216 3.12058 D40 1.50439 0.00251 0.00000 0.03660 0.03669 1.54109 D41 -3.06158 -0.00163 0.00000 -0.00067 -0.00064 -3.06221 D42 -0.22093 0.00092 0.00000 0.01779 0.01778 -0.20315 Item Value Threshold Converged? Maximum Force 0.006721 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.157276 0.001800 NO RMS Displacement 0.060255 0.001200 NO Predicted change in Energy=-6.753946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673290 2.562694 -0.385715 2 6 0 1.336643 1.352199 -0.244428 3 6 0 0.950158 0.165869 -0.856610 4 6 0 -0.848485 -0.395506 0.887549 5 6 0 -0.622091 0.740859 1.654972 6 6 0 -1.139658 1.996854 1.372315 7 1 0 1.033813 3.460953 0.102307 8 1 0 2.110217 1.291049 0.520510 9 1 0 0.138996 0.675810 2.432019 10 1 0 -1.951595 2.115547 0.661079 11 1 0 -0.943669 2.843761 2.019888 12 1 0 -0.055024 2.707486 -1.178040 13 1 0 1.552726 -0.731581 -0.774708 14 1 0 0.232018 0.175133 -1.671436 15 1 0 -1.640132 -0.409184 0.144002 16 1 0 -0.484458 -1.367407 1.200766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387550 0.000000 3 C 2.458285 1.389791 0.000000 4 C 3.562014 3.018382 2.567557 0.000000 5 C 3.026797 2.796086 3.018382 1.389791 0.000000 6 C 2.587976 3.026797 3.562014 2.458285 1.387550 7 H 1.083980 2.158419 3.432798 4.362560 3.542839 8 H 2.122047 1.089627 2.123258 3.425362 3.009190 9 H 3.432990 3.009190 3.425362 2.123258 1.089627 10 H 2.861073 3.495018 3.811141 2.752004 2.155266 11 H 2.912127 3.542839 4.362560 3.432798 2.158419 12 H 1.085903 2.155266 2.752004 3.811141 3.495018 13 H 3.431759 2.161025 1.084072 2.939703 3.577884 14 H 2.747407 2.154538 1.086165 2.835757 3.480595 15 H 3.803233 3.480595 2.835757 1.086165 2.154538 16 H 4.393517 3.577884 2.939703 1.084072 2.161025 6 7 8 9 10 6 C 0.000000 7 H 2.912127 0.000000 8 H 3.432990 2.458053 0.000000 9 H 2.122047 3.739689 2.813912 0.000000 10 H 1.085903 3.321898 4.147032 3.095099 0.000000 11 H 1.083980 2.822850 3.739689 2.458053 1.841893 12 H 2.861073 1.841893 3.095099 4.147032 2.707348 13 H 4.393517 4.314600 2.465647 3.776569 4.737919 14 H 3.803233 3.819117 3.094758 4.134933 3.738181 15 H 2.747407 4.704220 4.134933 3.094758 2.595890 16 H 3.431759 5.179268 3.776569 2.465647 3.817685 11 12 13 14 15 11 H 0.000000 12 H 3.321898 0.000000 13 H 5.179268 3.817685 0.000000 14 H 4.704220 2.595890 1.835898 0.000000 15 H 3.819117 3.738181 3.338010 2.672487 0.000000 16 H 4.314600 4.737919 2.908073 3.338010 1.835898 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194126 1.228675 1.293988 2 6 0 -0.442819 0.000355 1.398043 3 6 0 0.194126 -1.229589 1.283778 4 6 0 0.194126 -1.229589 -1.283778 5 6 0 -0.442819 0.000355 -1.398043 6 6 0 0.194126 1.228675 -1.293988 7 1 0 -0.353292 2.156875 1.411425 8 1 0 -1.532409 0.000098 1.406956 9 1 0 -1.532409 0.000098 -1.406956 10 1 0 1.276048 1.299854 -1.353674 11 1 0 -0.353292 2.156875 -1.411425 12 1 0 1.276048 1.299854 1.353674 13 1 0 -0.339933 -2.157493 1.454036 14 1 0 1.276989 -1.295977 1.336244 15 1 0 1.276989 -1.295977 -1.336244 16 1 0 -0.339933 -2.157493 -1.454036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430896 3.0721273 2.0688912 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7456707498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 Ang= 0.00 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.483892670 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003460307 -0.002911894 0.006225389 2 6 0.003025830 0.002898320 -0.007991716 3 6 -0.004374273 -0.001451326 0.004864609 4 6 0.004993426 0.001472428 -0.004219323 5 6 -0.008437869 -0.000679618 0.003124725 6 6 0.006752886 0.000275747 -0.003678425 7 1 -0.000107823 0.000097600 0.000566463 8 1 0.001780973 0.000508383 -0.001399731 9 1 -0.001454930 -0.000501576 0.001738150 10 1 0.000834030 0.000146083 -0.001217312 11 1 0.000507233 0.000289565 -0.000029962 12 1 -0.001187872 -0.000484973 0.000743341 13 1 -0.000744848 -0.000846784 0.002397290 14 1 -0.001224525 0.000226614 0.000696576 15 1 0.000570862 0.000786973 -0.001044426 16 1 0.002527207 0.000174458 -0.000775648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437869 RMS 0.002904896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005407192 RMS 0.001642939 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 --- -0.02832 0.00578 0.00766 0.01718 0.01966 Eigenvalues --- 0.02273 0.03560 0.04769 0.04907 0.05523 Eigenvalues --- 0.05580 0.05638 0.06088 0.06302 0.07432 Eigenvalues --- 0.07446 0.07908 0.07976 0.08024 0.08070 Eigenvalues --- 0.08530 0.09295 0.10694 0.13559 0.15734 Eigenvalues --- 0.15751 0.18189 0.22185 0.36029 0.36030 Eigenvalues --- 0.36030 0.36038 0.36058 0.36058 0.36058 Eigenvalues --- 0.36102 0.36369 0.36372 0.39911 0.41237 Eigenvalues --- 0.41785 0.440031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 A16 1 0.62899 -0.62743 -0.12348 0.12348 0.12227 A10 D4 D42 A25 A1 1 0.12227 -0.11412 0.11412 -0.11345 -0.11345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04702 -0.07735 0.00143 -0.02832 2 R2 -0.62291 0.62899 0.00000 0.00578 3 R3 0.00307 -0.00009 -0.01287 0.00766 4 R4 0.00259 -0.00057 0.00000 0.01718 5 R5 -0.04762 0.06983 0.00000 0.01966 6 R6 0.00017 -0.00255 0.00153 0.02273 7 R7 0.61710 -0.62743 0.00000 0.03560 8 R8 -0.00295 0.00197 0.00478 0.04769 9 R9 -0.00242 -0.00006 0.00000 0.04907 10 R10 -0.04762 0.06983 -0.00094 0.05523 11 R11 -0.00242 -0.00006 -0.00059 0.05580 12 R12 -0.00295 0.00197 0.00000 0.05638 13 R13 0.04702 -0.07735 0.00000 0.06088 14 R14 0.00017 -0.00255 0.00047 0.06302 15 R15 0.00259 -0.00057 -0.00208 0.07432 16 R16 0.00307 -0.00009 0.00000 0.07446 17 A1 0.11824 -0.11345 0.00000 0.07908 18 A2 -0.01087 0.01242 -0.00055 0.07976 19 A3 -0.01141 0.01409 0.00000 0.08024 20 A4 -0.00418 0.01409 0.00148 0.08070 21 A5 0.00581 -0.00719 -0.00041 0.08530 22 A6 -0.01147 0.00358 0.00000 0.09295 23 A7 -0.00001 0.00757 0.00533 0.10694 24 A8 -0.00851 0.00187 0.00000 0.13559 25 A9 0.00835 -0.01069 0.00000 0.15734 26 A10 -0.11592 0.12227 0.00014 0.15751 27 A11 0.01644 -0.01715 0.00000 0.18189 28 A12 0.01269 -0.01553 0.00080 0.22185 29 A13 0.00174 -0.02410 0.00005 0.36029 30 A14 -0.00945 -0.00060 0.00000 0.36030 31 A15 0.01276 -0.00088 0.00000 0.36030 32 A16 -0.11592 0.12227 0.00011 0.36038 33 A17 -0.00945 -0.00060 0.00000 0.36058 34 A18 0.00174 -0.02410 0.00000 0.36058 35 A19 0.01269 -0.01553 0.00000 0.36058 36 A20 0.01644 -0.01715 0.00096 0.36102 37 A21 0.01276 -0.00088 0.00000 0.36369 38 A22 -0.00001 0.00757 0.00033 0.36372 39 A23 0.00835 -0.01069 0.00000 0.39911 40 A24 -0.00851 0.00187 0.00088 0.41237 41 A25 0.11824 -0.11345 0.00000 0.41785 42 A26 0.00581 -0.00719 -0.00232 0.44003 43 A27 -0.00418 0.01409 0.000001000.00000 44 A28 -0.01141 0.01409 0.000001000.00000 45 A29 -0.01087 0.01242 0.000001000.00000 46 A30 -0.01147 0.00358 0.000001000.00000 47 D1 0.05860 -0.07116 0.000001000.00000 48 D2 0.05897 -0.06180 0.000001000.00000 49 D3 0.12593 -0.12348 0.000001000.00000 50 D4 0.12631 -0.11412 0.000001000.00000 51 D5 -0.01834 0.00411 0.000001000.00000 52 D6 -0.01797 0.01347 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00219 -0.00089 0.000001000.00000 55 D9 0.00905 -0.00508 0.000001000.00000 56 D10 -0.00905 0.00508 0.000001000.00000 57 D11 -0.01123 0.00419 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00219 0.00089 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01123 -0.00419 0.000001000.00000 62 D16 0.06312 -0.05133 0.000001000.00000 63 D17 0.13192 -0.09739 0.000001000.00000 64 D18 -0.01566 0.01910 0.000001000.00000 65 D19 0.06114 -0.05949 0.000001000.00000 66 D20 0.12994 -0.10554 0.000001000.00000 67 D21 -0.01764 0.01095 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00063 -0.00282 0.000001000.00000 70 D24 0.01073 -0.00705 0.000001000.00000 71 D25 -0.01073 0.00705 0.000001000.00000 72 D26 -0.01136 0.00423 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00063 0.00282 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01136 -0.00423 0.000001000.00000 77 D31 -0.06312 0.05133 0.000001000.00000 78 D32 -0.06114 0.05949 0.000001000.00000 79 D33 0.01566 -0.01910 0.000001000.00000 80 D34 0.01764 -0.01095 0.000001000.00000 81 D35 -0.13192 0.09739 0.000001000.00000 82 D36 -0.12994 0.10554 0.000001000.00000 83 D37 -0.05860 0.07116 0.000001000.00000 84 D38 0.01834 -0.00411 0.000001000.00000 85 D39 -0.12593 0.12348 0.000001000.00000 86 D40 -0.05897 0.06180 0.000001000.00000 87 D41 0.01797 -0.01347 0.000001000.00000 88 D42 -0.12631 0.11412 0.000001000.00000 RFO step: Lambda0=7.206930371D-05 Lambda=-1.01374674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.05645769 RMS(Int)= 0.00132256 Iteration 2 RMS(Cart)= 0.00197676 RMS(Int)= 0.00030337 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00030336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030336 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62209 -0.00164 0.00000 0.00202 0.00202 2.62411 R2 4.89057 -0.00358 0.00000 -0.20235 -0.20234 4.68822 R3 2.04843 0.00030 0.00000 0.00022 0.00022 2.04865 R4 2.05206 0.00019 0.00000 -0.00003 -0.00003 2.05203 R5 2.62632 -0.00042 0.00000 -0.00135 -0.00136 2.62497 R6 2.05910 0.00025 0.00000 0.00066 0.00066 2.05975 R7 4.85198 -0.00541 0.00000 -0.17087 -0.17088 4.68110 R8 2.04860 0.00047 0.00000 0.00012 0.00012 2.04872 R9 2.05255 0.00029 0.00000 -0.00034 -0.00034 2.05222 R10 2.62632 -0.00042 0.00000 -0.00135 -0.00136 2.62497 R11 2.05255 0.00029 0.00000 -0.00034 -0.00034 2.05222 R12 2.04860 0.00047 0.00000 0.00012 0.00012 2.04872 R13 2.62209 -0.00164 0.00000 0.00202 0.00202 2.62411 R14 2.05910 0.00025 0.00000 0.00066 0.00066 2.05975 R15 2.05206 0.00019 0.00000 -0.00003 -0.00003 2.05203 R16 2.04843 0.00030 0.00000 0.00022 0.00022 2.04865 A1 1.64586 0.00191 0.00000 0.04791 0.04771 1.69356 A2 2.11540 -0.00015 0.00000 0.00054 -0.00006 2.11534 A3 2.10745 -0.00003 0.00000 -0.00201 -0.00130 2.10615 A4 1.67935 0.00101 0.00000 0.00799 0.00787 1.68721 A5 1.62579 -0.00352 0.00000 -0.05217 -0.05210 1.57368 A6 2.02759 0.00031 0.00000 -0.00025 -0.00037 2.02722 A7 2.17351 0.00025 0.00000 -0.00522 -0.00548 2.16803 A8 2.04862 -0.00034 0.00000 -0.00119 -0.00139 2.04723 A9 2.04739 -0.00018 0.00000 0.00049 0.00027 2.04766 A10 1.65311 0.00222 0.00000 0.04194 0.04178 1.69489 A11 2.11625 -0.00029 0.00000 0.00028 0.00038 2.11663 A12 2.10253 -0.00007 0.00000 0.00076 0.00130 2.10383 A13 1.72850 -0.00029 0.00000 -0.01857 -0.01861 1.70989 A14 1.61912 -0.00341 0.00000 -0.04796 -0.04795 1.57117 A15 2.01666 0.00079 0.00000 0.00609 0.00523 2.02189 A16 1.65311 0.00222 0.00000 0.04194 0.04178 1.69489 A17 1.61912 -0.00341 0.00000 -0.04796 -0.04795 1.57117 A18 1.72850 -0.00029 0.00000 -0.01857 -0.01861 1.70989 A19 2.10253 -0.00007 0.00000 0.00076 0.00130 2.10383 A20 2.11625 -0.00029 0.00000 0.00028 0.00038 2.11663 A21 2.01666 0.00079 0.00000 0.00609 0.00523 2.02189 A22 2.17351 0.00025 0.00000 -0.00522 -0.00548 2.16803 A23 2.04739 -0.00018 0.00000 0.00049 0.00027 2.04766 A24 2.04862 -0.00034 0.00000 -0.00119 -0.00139 2.04723 A25 1.64586 0.00191 0.00000 0.04791 0.04771 1.69356 A26 1.62579 -0.00352 0.00000 -0.05217 -0.05210 1.57368 A27 1.67935 0.00101 0.00000 0.00799 0.00787 1.68721 A28 2.10745 -0.00003 0.00000 -0.00201 -0.00130 2.10615 A29 2.11540 -0.00015 0.00000 0.00054 -0.00006 2.11534 A30 2.02759 0.00031 0.00000 -0.00025 -0.00037 2.02722 D1 1.41837 -0.00413 0.00000 -0.08444 -0.08453 1.33385 D2 -1.54109 -0.00230 0.00000 -0.04535 -0.04543 -1.58652 D3 -3.12058 -0.00176 0.00000 -0.04480 -0.04480 3.11781 D4 0.20315 0.00006 0.00000 -0.00571 -0.00571 0.19744 D5 -0.26151 -0.00116 0.00000 -0.05207 -0.05208 -0.31359 D6 3.06221 0.00067 0.00000 -0.01298 -0.01299 3.04923 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11487 0.00025 0.00000 0.00309 0.00380 -2.11107 D9 2.13036 0.00034 0.00000 0.01022 0.01081 2.14117 D10 -2.13036 -0.00034 0.00000 -0.01022 -0.01081 -2.14117 D11 2.03796 -0.00009 0.00000 -0.00713 -0.00701 2.03095 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11487 -0.00025 0.00000 -0.00309 -0.00380 2.11107 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03796 0.00009 0.00000 0.00713 0.00701 -2.03095 D16 -1.42214 0.00397 0.00000 0.08756 0.08761 -1.33453 D17 3.05365 0.00295 0.00000 0.08262 0.08263 3.13628 D18 0.25361 0.00131 0.00000 0.05677 0.05676 0.31036 D19 1.53744 0.00213 0.00000 0.04834 0.04835 1.58579 D20 -0.26996 0.00111 0.00000 0.04340 0.04338 -0.22659 D21 -3.07000 -0.00053 0.00000 0.01754 0.01750 -3.05250 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10986 -0.00026 0.00000 -0.00080 -0.00140 2.10846 D24 -2.14151 -0.00018 0.00000 -0.00672 -0.00654 -2.14804 D25 2.14151 0.00018 0.00000 0.00672 0.00654 2.14804 D26 -2.03182 -0.00008 0.00000 0.00592 0.00514 -2.02668 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10986 0.00026 0.00000 0.00080 0.00140 -2.10846 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03182 0.00008 0.00000 -0.00592 -0.00514 2.02668 D31 1.42214 -0.00397 0.00000 -0.08756 -0.08761 1.33453 D32 -1.53744 -0.00213 0.00000 -0.04834 -0.04835 -1.58579 D33 -0.25361 -0.00131 0.00000 -0.05677 -0.05676 -0.31036 D34 3.07000 0.00053 0.00000 -0.01754 -0.01750 3.05250 D35 -3.05365 -0.00295 0.00000 -0.08262 -0.08263 -3.13628 D36 0.26996 -0.00111 0.00000 -0.04340 -0.04338 0.22659 D37 -1.41837 0.00413 0.00000 0.08444 0.08453 -1.33385 D38 0.26151 0.00116 0.00000 0.05207 0.05208 0.31359 D39 3.12058 0.00176 0.00000 0.04480 0.04480 -3.11781 D40 1.54109 0.00230 0.00000 0.04535 0.04543 1.58652 D41 -3.06221 -0.00067 0.00000 0.01298 0.01299 -3.04923 D42 -0.20315 -0.00006 0.00000 0.00571 0.00571 -0.19744 Item Value Threshold Converged? Maximum Force 0.005407 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.149177 0.001800 NO RMS Displacement 0.056614 0.001200 NO Predicted change in Energy=-4.832707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638988 2.549777 -0.346433 2 6 0 1.340788 1.354845 -0.257640 3 6 0 0.920192 0.158000 -0.823488 4 6 0 -0.815106 -0.383605 0.859244 5 6 0 -0.635400 0.738057 1.658685 6 6 0 -1.098950 2.007349 1.338859 7 1 0 1.002435 3.451500 0.133226 8 1 0 2.159997 1.308387 0.459843 9 1 0 0.076867 0.658221 2.479870 10 1 0 -1.872654 2.141861 0.588896 11 1 0 -0.911928 2.854007 1.989599 12 1 0 -0.130323 2.685660 -1.100656 13 1 0 1.509327 -0.747126 -0.728542 14 1 0 0.165471 0.151920 -1.604337 15 1 0 -1.570393 -0.389861 0.078944 16 1 0 -0.436563 -1.354458 1.158402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388621 0.000000 3 C 2.455047 1.389073 0.000000 4 C 3.488950 2.986221 2.477132 0.000000 5 C 2.987791 2.821002 2.986221 1.389073 0.000000 6 C 2.480901 2.987791 3.488950 2.455047 1.388621 7 H 1.084099 2.159449 3.430628 4.305645 3.517428 8 H 2.122404 1.089974 2.123075 3.445808 3.094631 9 H 3.447021 3.094631 3.445808 2.123075 1.089974 10 H 2.711011 3.415000 3.705472 2.751267 2.155438 11 H 2.820451 3.517428 4.305645 3.430628 2.159449 12 H 1.085889 2.155438 2.751267 3.705472 3.415000 13 H 3.431191 2.160657 1.084135 2.838345 3.536167 14 H 2.748865 2.154528 1.085986 2.705097 3.410611 15 H 3.701862 3.410611 2.705097 1.085986 2.154528 16 H 4.320231 3.536167 2.838345 1.084135 2.160657 6 7 8 9 10 6 C 0.000000 7 H 2.820451 0.000000 8 H 3.447021 2.457551 0.000000 9 H 2.122404 3.763750 2.973660 0.000000 10 H 1.085889 3.192009 4.119903 3.094770 0.000000 11 H 1.084099 2.732746 3.763750 2.457551 1.841769 12 H 2.711011 1.841769 3.094770 4.119903 2.487171 13 H 4.320231 4.316022 2.461862 3.784290 4.638932 14 H 3.701862 3.821892 3.094574 4.116423 3.595009 15 H 2.748865 4.623682 4.116423 3.094574 2.600198 16 H 3.431191 5.120442 3.784290 2.461862 3.822427 11 12 13 14 15 11 H 0.000000 12 H 3.192009 0.000000 13 H 5.120442 3.822427 0.000000 14 H 4.623682 2.600198 1.838818 0.000000 15 H 3.821892 3.595009 3.203803 2.477940 0.000000 16 H 4.316022 4.638932 2.777751 3.203803 1.838818 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190666 1.227398 1.240450 2 6 0 -0.436106 -0.000001 1.410501 3 6 0 0.190666 -1.227649 1.238566 4 6 0 0.190666 -1.227649 -1.238566 5 6 0 -0.436106 -0.000001 -1.410501 6 6 0 0.190666 1.227398 -1.240450 7 1 0 -0.352087 2.157361 1.366373 8 1 0 -1.523405 0.000265 1.486830 9 1 0 -1.523405 0.000265 -1.486830 10 1 0 1.274031 1.301337 -1.243585 11 1 0 -0.352087 2.157361 -1.366373 12 1 0 1.274031 1.301337 1.243585 13 1 0 -0.344212 -2.158595 1.388875 14 1 0 1.274316 -1.298857 1.238970 15 1 0 1.274316 -1.298857 -1.238970 16 1 0 -0.344212 -2.158595 -1.388875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593487 3.2020687 2.1258764 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4476660113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000168 Ang= 0.02 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488558447 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004554104 -0.002219815 0.006299129 2 6 0.002954750 0.001980304 -0.006122952 3 6 -0.004745058 -0.001786340 0.005381549 4 6 0.005581177 0.001436583 -0.004631884 5 6 -0.006379383 -0.000932975 0.002928432 6 6 0.006590803 0.001258624 -0.004508176 7 1 0.000635520 0.000334128 -0.000566070 8 1 0.001143426 0.000321669 -0.001126192 9 1 -0.001149205 -0.000393884 0.001096990 10 1 0.000021000 -0.000054988 -0.000045657 11 1 -0.000629335 -0.000060646 0.000660470 12 1 -0.000026221 -0.000069726 0.000000133 13 1 0.000339948 -0.000129843 0.000379661 14 1 -0.000097370 0.000212222 -0.000027891 15 1 -0.000093359 0.000213474 -0.000031781 16 1 0.000407412 -0.000108787 0.000314240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006590803 RMS 0.002692655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003462061 RMS 0.001109694 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 --- -0.02836 0.00579 0.00881 0.01641 0.01979 Eigenvalues --- 0.02283 0.03656 0.04894 0.04993 0.05461 Eigenvalues --- 0.05643 0.05713 0.06082 0.06205 0.07234 Eigenvalues --- 0.07236 0.08003 0.08076 0.08096 0.08149 Eigenvalues --- 0.08787 0.09018 0.10896 0.14167 0.15620 Eigenvalues --- 0.15634 0.18506 0.22169 0.36029 0.36030 Eigenvalues --- 0.36030 0.36039 0.36058 0.36058 0.36058 Eigenvalues --- 0.36103 0.36369 0.36372 0.39812 0.41246 Eigenvalues --- 0.41752 0.440111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 A16 1 0.63371 -0.62428 -0.12373 0.12373 0.12007 A10 D4 D42 A25 A1 1 0.12007 -0.11476 0.11476 -0.11448 -0.11448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04698 -0.07737 0.00045 -0.02836 2 R2 -0.62162 0.63371 0.00000 0.00579 3 R3 0.00303 -0.00014 -0.00901 0.00881 4 R4 0.00253 -0.00054 0.00000 0.01641 5 R5 -0.04716 0.06961 0.00000 0.01979 6 R6 0.00005 -0.00255 0.00085 0.02283 7 R7 0.61906 -0.62428 0.00000 0.03656 8 R8 -0.00300 0.00192 0.00179 0.04894 9 R9 -0.00248 -0.00003 0.00000 0.04993 10 R10 -0.04716 0.06961 -0.00040 0.05461 11 R11 -0.00248 -0.00003 0.00018 0.05643 12 R12 -0.00300 0.00192 0.00000 0.05713 13 R13 0.04698 -0.07737 0.00000 0.06082 14 R14 0.00005 -0.00255 0.00052 0.06205 15 R15 0.00253 -0.00054 -0.00198 0.07234 16 R16 0.00303 -0.00014 0.00000 0.07236 17 A1 0.11730 -0.11448 0.00000 0.08003 18 A2 -0.01352 0.01359 -0.00022 0.08076 19 A3 -0.00991 0.01393 0.00079 0.08096 20 A4 -0.00294 0.01268 0.00000 0.08149 21 A5 0.00664 -0.00683 -0.00015 0.08787 22 A6 -0.01162 0.00401 0.00000 0.09018 23 A7 -0.00004 0.00884 0.00414 0.10896 24 A8 -0.00806 0.00109 0.00000 0.14167 25 A9 0.00801 -0.01133 0.00000 0.15620 26 A10 -0.11642 0.12007 -0.00002 0.15634 27 A11 0.01591 -0.01620 0.00000 0.18506 28 A12 0.01040 -0.01403 -0.00035 0.22169 29 A13 0.00233 -0.02475 -0.00005 0.36029 30 A14 -0.00807 -0.00030 0.00000 0.36030 31 A15 0.01216 -0.00006 0.00000 0.36030 32 A16 -0.11642 0.12007 -0.00012 0.36039 33 A17 -0.00807 -0.00030 0.00005 0.36058 34 A18 0.00233 -0.02475 0.00000 0.36058 35 A19 0.01040 -0.01403 0.00000 0.36058 36 A20 0.01591 -0.01620 0.00058 0.36103 37 A21 0.01216 -0.00006 0.00000 0.36369 38 A22 -0.00004 0.00884 0.00012 0.36372 39 A23 0.00801 -0.01133 0.00000 0.39812 40 A24 -0.00806 0.00109 0.00037 0.41246 41 A25 0.11730 -0.11448 0.00000 0.41752 42 A26 0.00664 -0.00683 -0.00049 0.44011 43 A27 -0.00294 0.01268 0.000001000.00000 44 A28 -0.00991 0.01393 0.000001000.00000 45 A29 -0.01352 0.01359 0.000001000.00000 46 A30 -0.01162 0.00401 0.000001000.00000 47 D1 0.05926 -0.06842 0.000001000.00000 48 D2 0.05877 -0.05944 0.000001000.00000 49 D3 0.12808 -0.12373 0.000001000.00000 50 D4 0.12760 -0.11476 0.000001000.00000 51 D5 -0.01776 0.00644 0.000001000.00000 52 D6 -0.01825 0.01542 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00003 -0.00423 0.000001000.00000 55 D9 0.01100 -0.00814 0.000001000.00000 56 D10 -0.01100 0.00814 0.000001000.00000 57 D11 -0.01102 0.00392 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00003 0.00423 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01102 -0.00392 0.000001000.00000 62 D16 0.06099 -0.05225 0.000001000.00000 63 D17 0.13017 -0.09678 0.000001000.00000 64 D18 -0.01667 0.01717 0.000001000.00000 65 D19 0.05961 -0.05979 0.000001000.00000 66 D20 0.12880 -0.10431 0.000001000.00000 67 D21 -0.01805 0.00964 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00063 -0.00524 0.000001000.00000 70 D24 0.01183 -0.00706 0.000001000.00000 71 D25 -0.01183 0.00706 0.000001000.00000 72 D26 -0.01121 0.00182 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00063 0.00524 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01121 -0.00182 0.000001000.00000 77 D31 -0.06099 0.05225 0.000001000.00000 78 D32 -0.05961 0.05979 0.000001000.00000 79 D33 0.01667 -0.01717 0.000001000.00000 80 D34 0.01805 -0.00964 0.000001000.00000 81 D35 -0.13017 0.09678 0.000001000.00000 82 D36 -0.12880 0.10431 0.000001000.00000 83 D37 -0.05926 0.06842 0.000001000.00000 84 D38 0.01776 -0.00644 0.000001000.00000 85 D39 -0.12808 0.12373 0.000001000.00000 86 D40 -0.05877 0.05944 0.000001000.00000 87 D41 0.01825 -0.01542 0.000001000.00000 88 D42 -0.12760 0.11476 0.000001000.00000 RFO step: Lambda0=7.220904793D-06 Lambda=-5.84078652D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.05144565 RMS(Int)= 0.00134817 Iteration 2 RMS(Cart)= 0.00196379 RMS(Int)= 0.00033310 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00033309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033309 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 -0.00039 0.00000 0.00237 0.00237 2.62648 R2 4.68822 -0.00275 0.00000 -0.19466 -0.19465 4.49358 R3 2.04865 0.00024 0.00000 0.00052 0.00052 2.04917 R4 2.05203 0.00001 0.00000 -0.00046 -0.00046 2.05157 R5 2.62497 0.00007 0.00000 0.00140 0.00140 2.62637 R6 2.05975 0.00010 0.00000 0.00035 0.00035 2.06010 R7 4.68110 -0.00346 0.00000 -0.18770 -0.18771 4.49339 R8 2.04872 0.00033 0.00000 0.00047 0.00047 2.04919 R9 2.05222 0.00009 0.00000 -0.00060 -0.00060 2.05162 R10 2.62497 0.00007 0.00000 0.00140 0.00140 2.62637 R11 2.05222 0.00009 0.00000 -0.00060 -0.00060 2.05162 R12 2.04872 0.00033 0.00000 0.00047 0.00047 2.04919 R13 2.62411 -0.00039 0.00000 0.00237 0.00237 2.62648 R14 2.05975 0.00010 0.00000 0.00035 0.00035 2.06010 R15 2.05203 0.00001 0.00000 -0.00046 -0.00046 2.05157 R16 2.04865 0.00024 0.00000 0.00052 0.00052 2.04917 A1 1.69356 0.00145 0.00000 0.04731 0.04697 1.74054 A2 2.11534 -0.00028 0.00000 -0.00166 -0.00294 2.11240 A3 2.10615 -0.00009 0.00000 -0.00447 -0.00405 2.10210 A4 1.68721 0.00136 0.00000 0.02492 0.02478 1.71199 A5 1.57368 -0.00199 0.00000 -0.03963 -0.03940 1.53429 A6 2.02722 0.00012 0.00000 -0.00377 -0.00362 2.02360 A7 2.16803 -0.00033 0.00000 -0.00793 -0.00823 2.15980 A8 2.04723 0.00006 0.00000 0.00012 -0.00007 2.04716 A9 2.04766 0.00005 0.00000 0.00054 0.00034 2.04800 A10 1.69489 0.00157 0.00000 0.04601 0.04569 1.74058 A11 2.11663 -0.00037 0.00000 -0.00238 -0.00284 2.11379 A12 2.10383 -0.00009 0.00000 -0.00275 -0.00229 2.10154 A13 1.70989 0.00074 0.00000 0.00422 0.00419 1.71408 A14 1.57117 -0.00197 0.00000 -0.03693 -0.03676 1.53441 A15 2.02189 0.00033 0.00000 0.00021 0.00009 2.02198 A16 1.69489 0.00157 0.00000 0.04601 0.04569 1.74058 A17 1.57117 -0.00197 0.00000 -0.03693 -0.03676 1.53441 A18 1.70989 0.00074 0.00000 0.00422 0.00419 1.71408 A19 2.10383 -0.00009 0.00000 -0.00275 -0.00229 2.10154 A20 2.11663 -0.00037 0.00000 -0.00238 -0.00284 2.11379 A21 2.02189 0.00033 0.00000 0.00021 0.00009 2.02198 A22 2.16803 -0.00033 0.00000 -0.00793 -0.00823 2.15980 A23 2.04766 0.00005 0.00000 0.00054 0.00034 2.04800 A24 2.04723 0.00006 0.00000 0.00012 -0.00007 2.04716 A25 1.69356 0.00145 0.00000 0.04731 0.04697 1.74054 A26 1.57368 -0.00199 0.00000 -0.03963 -0.03940 1.53429 A27 1.68721 0.00136 0.00000 0.02492 0.02478 1.71199 A28 2.10615 -0.00009 0.00000 -0.00447 -0.00405 2.10210 A29 2.11534 -0.00028 0.00000 -0.00166 -0.00294 2.11240 A30 2.02722 0.00012 0.00000 -0.00377 -0.00362 2.02360 D1 1.33385 -0.00291 0.00000 -0.08943 -0.08951 1.24434 D2 -1.58652 -0.00172 0.00000 -0.05044 -0.05049 -1.63701 D3 3.11781 -0.00042 0.00000 -0.02944 -0.02955 3.08825 D4 0.19744 0.00077 0.00000 0.00955 0.00947 0.20691 D5 -0.31359 -0.00143 0.00000 -0.07071 -0.07066 -0.38425 D6 3.04923 -0.00024 0.00000 -0.03171 -0.03164 3.01758 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11107 0.00027 0.00000 0.00663 0.00727 -2.10381 D9 2.14117 0.00033 0.00000 0.01413 0.01517 2.15633 D10 -2.14117 -0.00033 0.00000 -0.01413 -0.01517 -2.15633 D11 2.03095 -0.00006 0.00000 -0.00751 -0.00790 2.02305 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11107 -0.00027 0.00000 -0.00663 -0.00727 2.10381 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03095 0.00006 0.00000 0.00751 0.00790 -2.02305 D16 -1.33453 0.00285 0.00000 0.09011 0.09017 -1.24436 D17 3.13628 0.00103 0.00000 0.05550 0.05556 -3.09134 D18 0.31036 0.00146 0.00000 0.07396 0.07393 0.38429 D19 1.58579 0.00167 0.00000 0.05106 0.05108 1.63687 D20 -0.22659 -0.00015 0.00000 0.01645 0.01648 -0.21011 D21 -3.05250 0.00028 0.00000 0.03491 0.03484 -3.01766 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10846 -0.00026 0.00000 -0.00471 -0.00520 2.10326 D24 -2.14804 -0.00018 0.00000 -0.00997 -0.01039 -2.15844 D25 2.14804 0.00018 0.00000 0.00997 0.01039 2.15844 D26 -2.02668 -0.00008 0.00000 0.00526 0.00519 -2.02148 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10846 0.00026 0.00000 0.00471 0.00520 -2.10326 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02668 0.00008 0.00000 -0.00526 -0.00519 2.02148 D31 1.33453 -0.00285 0.00000 -0.09011 -0.09017 1.24436 D32 -1.58579 -0.00167 0.00000 -0.05106 -0.05108 -1.63687 D33 -0.31036 -0.00146 0.00000 -0.07396 -0.07393 -0.38429 D34 3.05250 -0.00028 0.00000 -0.03491 -0.03484 3.01766 D35 -3.13628 -0.00103 0.00000 -0.05550 -0.05556 3.09134 D36 0.22659 0.00015 0.00000 -0.01645 -0.01648 0.21011 D37 -1.33385 0.00291 0.00000 0.08943 0.08951 -1.24434 D38 0.31359 0.00143 0.00000 0.07071 0.07066 0.38425 D39 -3.11781 0.00042 0.00000 0.02944 0.02955 -3.08825 D40 1.58652 0.00172 0.00000 0.05044 0.05049 1.63701 D41 -3.04923 0.00024 0.00000 0.03171 0.03164 -3.01758 D42 -0.19744 -0.00077 0.00000 -0.00955 -0.00947 -0.20691 Item Value Threshold Converged? Maximum Force 0.003462 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.134386 0.001800 NO RMS Displacement 0.051398 0.001200 NO Predicted change in Energy=-3.068376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607498 2.536758 -0.307283 2 6 0 1.343267 1.358092 -0.273525 3 6 0 0.888360 0.148997 -0.786099 4 6 0 -0.777353 -0.370889 0.829156 5 6 0 -0.651467 0.735515 1.660784 6 6 0 -1.058284 2.016851 1.308039 7 1 0 0.985103 3.444740 0.149723 8 1 0 2.207426 1.327075 0.390334 9 1 0 0.005866 0.639946 2.525203 10 1 0 -1.801539 2.163438 0.530411 11 1 0 -0.894477 2.858104 1.972367 12 1 0 -0.191278 2.666017 -1.031072 13 1 0 1.479350 -0.755692 -0.695779 14 1 0 0.106984 0.130746 -1.539621 15 1 0 -1.503396 -0.371871 0.021978 16 1 0 -0.403312 -1.343290 1.129853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389874 0.000000 3 C 2.451439 1.389814 0.000000 4 C 3.415218 2.949968 2.377799 0.000000 5 C 2.950044 2.847476 2.949968 1.389814 0.000000 6 C 2.377898 2.950044 3.415218 2.451439 1.389874 7 H 1.084376 2.159056 3.427396 4.257570 3.507359 8 H 2.123622 1.090157 2.124099 3.461871 3.183906 9 H 3.461623 3.183906 3.461871 2.124099 1.090157 10 H 2.577704 3.344354 3.609256 2.749731 2.153921 11 H 2.748817 3.507359 4.257570 3.427396 2.159056 12 H 1.085643 2.153921 2.749731 3.609256 3.344354 13 H 3.428014 2.159837 1.084384 2.750674 3.509625 14 H 2.749194 2.153548 1.085669 2.577749 3.344187 15 H 3.608935 3.344187 2.577749 1.085669 2.153548 16 H 4.259327 3.509625 2.750674 1.084384 2.159837 6 7 8 9 10 6 C 0.000000 7 H 2.748817 0.000000 8 H 3.461623 2.456923 0.000000 9 H 2.123622 3.803772 3.142718 0.000000 10 H 1.085643 3.090636 4.097673 3.093047 0.000000 11 H 1.084376 2.683094 3.803772 2.456923 1.839717 12 H 2.577704 1.839717 3.093047 4.097673 2.298643 13 H 4.259327 4.313094 2.459198 3.807058 4.559506 14 H 3.608935 3.821981 3.093183 4.097841 3.472655 15 H 2.749194 4.558011 4.097841 3.093183 2.602918 16 H 3.428014 5.080706 3.807058 2.459198 3.822500 11 12 13 14 15 11 H 0.000000 12 H 3.090636 0.000000 13 H 5.080706 3.822500 0.000000 14 H 4.558011 2.602918 1.838811 0.000000 15 H 3.821981 3.472655 3.091807 2.298813 0.000000 16 H 4.313094 4.559506 2.687493 3.091807 1.838811 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713300 1.013908 1.188949 2 6 0 -0.381342 0.190267 1.423738 3 6 0 -0.381342 -1.179562 1.188900 4 6 0 -0.381342 -1.179562 -1.188900 5 6 0 -0.381342 0.190267 -1.423738 6 6 0 0.713300 1.013908 -1.188949 7 1 0 0.649440 2.085592 1.341547 8 1 0 -1.347597 0.672969 1.571359 9 1 0 -1.347597 0.672969 -1.571359 10 1 0 1.715622 0.598694 -1.149321 11 1 0 0.649440 2.085592 -1.341547 12 1 0 1.715622 0.598694 1.149321 13 1 0 -1.274572 -1.774584 1.343747 14 1 0 0.553405 -1.730348 1.149406 15 1 0 0.553405 -1.730348 -1.149406 16 1 0 -1.274572 -1.774584 -1.343747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3854249 3.3332423 2.1806175 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1751945504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973292 0.000000 0.000000 0.229573 Ang= 26.54 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491396980 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004039550 -0.001309905 0.004961389 2 6 0.002641567 0.001182652 -0.003928144 3 6 -0.004082825 -0.001741896 0.004663124 4 6 0.004896071 0.001060510 -0.004043784 5 6 -0.004051942 -0.000906460 0.002562605 6 6 0.005048415 0.001526541 -0.003851282 7 1 0.000848991 0.000505145 -0.001080563 8 1 0.000529581 0.000135605 -0.000601806 9 1 -0.000604496 -0.000218352 0.000497917 10 1 -0.001008029 -0.000218270 0.001014686 11 1 -0.001167435 -0.000124202 0.000874781 12 1 0.001013912 0.000412799 -0.000946008 13 1 0.000937626 0.000191122 -0.000964044 14 1 0.000987176 0.000261331 -0.000975672 15 1 -0.000990359 -0.000355878 0.000941959 16 1 -0.000958702 -0.000400742 0.000874841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048415 RMS 0.002204561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582135 RMS 0.000663796 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 --- -0.02844 0.00580 0.01024 0.01552 0.01994 Eigenvalues --- 0.02293 0.03758 0.04903 0.05025 0.05314 Eigenvalues --- 0.05929 0.05948 0.06116 0.06132 0.06947 Eigenvalues --- 0.06952 0.08012 0.08114 0.08159 0.08267 Eigenvalues --- 0.08860 0.09148 0.11178 0.14857 0.15487 Eigenvalues --- 0.15494 0.18842 0.22126 0.36029 0.36030 Eigenvalues --- 0.36030 0.36039 0.36058 0.36058 0.36058 Eigenvalues --- 0.36103 0.36369 0.36372 0.39725 0.41227 Eigenvalues --- 0.41731 0.440321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 A16 1 0.63847 -0.62094 -0.12316 0.12316 0.11811 A10 A25 A1 D4 D42 1 0.11811 -0.11557 -0.11557 -0.11446 0.11446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04675 -0.07741 -0.00004 -0.02844 2 R2 -0.62087 0.63847 0.00000 0.00580 3 R3 0.00302 -0.00017 -0.00471 0.01024 4 R4 0.00251 -0.00052 0.00000 0.01552 5 R5 -0.04677 0.06939 0.00000 0.01994 6 R6 0.00000 -0.00256 0.00040 0.02293 7 R7 0.62058 -0.62094 0.00000 0.03758 8 R8 -0.00301 0.00189 -0.00009 0.04903 9 R9 -0.00250 -0.00001 0.00000 0.05025 10 R10 -0.04677 0.06939 0.00020 0.05314 11 R11 -0.00250 -0.00001 0.00000 0.05929 12 R12 -0.00301 0.00189 0.00283 0.05948 13 R13 0.04675 -0.07741 0.00000 0.06116 14 R14 0.00000 -0.00256 0.00083 0.06132 15 R15 0.00251 -0.00052 -0.00078 0.06947 16 R16 0.00302 -0.00017 0.00000 0.06952 17 A1 0.11688 -0.11557 0.00000 0.08012 18 A2 -0.01795 0.01619 0.00089 0.08114 19 A3 -0.00995 0.01503 -0.00016 0.08159 20 A4 -0.00225 0.01209 0.00000 0.08267 21 A5 0.00730 -0.00691 0.00000 0.08860 22 A6 -0.01250 0.00546 -0.00003 0.09148 23 A7 -0.00001 0.00985 0.00209 0.11178 24 A8 -0.00752 0.00046 0.00000 0.14857 25 A9 0.00752 -0.01182 0.00000 0.15487 26 A10 -0.11680 0.11811 -0.00009 0.15494 27 A11 0.01820 -0.01701 0.00000 0.18842 28 A12 0.01002 -0.01409 -0.00045 0.22126 29 A13 0.00232 -0.02448 -0.00007 0.36029 30 A14 -0.00745 -0.00026 0.00000 0.36030 31 A15 0.01255 -0.00044 0.00000 0.36030 32 A16 -0.11680 0.11811 -0.00028 0.36039 33 A17 -0.00745 -0.00026 0.00013 0.36058 34 A18 0.00232 -0.02448 0.00000 0.36058 35 A19 0.01002 -0.01409 0.00000 0.36058 36 A20 0.01820 -0.01701 0.00045 0.36103 37 A21 0.01255 -0.00044 0.00000 0.36369 38 A22 -0.00001 0.00985 0.00004 0.36372 39 A23 0.00752 -0.01182 0.00000 0.39725 40 A24 -0.00752 0.00046 0.00016 0.41227 41 A25 0.11688 -0.11557 0.00000 0.41731 42 A26 0.00730 -0.00691 0.00119 0.44032 43 A27 -0.00225 0.01209 0.000001000.00000 44 A28 -0.00995 0.01503 0.000001000.00000 45 A29 -0.01795 0.01619 0.000001000.00000 46 A30 -0.01250 0.00546 0.000001000.00000 47 D1 0.05908 -0.06574 0.000001000.00000 48 D2 0.05810 -0.05704 0.000001000.00000 49 D3 0.12876 -0.12316 0.000001000.00000 50 D4 0.12777 -0.11446 0.000001000.00000 51 D5 -0.01744 0.00848 0.000001000.00000 52 D6 -0.01842 0.01718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00196 -0.00726 0.000001000.00000 55 D9 0.01363 -0.01216 0.000001000.00000 56 D10 -0.01363 0.01216 0.000001000.00000 57 D11 -0.01167 0.00490 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00196 0.00726 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01167 -0.00490 0.000001000.00000 62 D16 0.05923 -0.05257 0.000001000.00000 63 D17 0.12899 -0.09661 0.000001000.00000 64 D18 -0.01731 0.01484 0.000001000.00000 65 D19 0.05815 -0.05958 0.000001000.00000 66 D20 0.12791 -0.10362 0.000001000.00000 67 D21 -0.01839 0.00782 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00200 -0.00743 0.000001000.00000 70 D24 0.01369 -0.00863 0.000001000.00000 71 D25 -0.01369 0.00863 0.000001000.00000 72 D26 -0.01169 0.00120 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00200 0.00743 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01169 -0.00120 0.000001000.00000 77 D31 -0.05923 0.05257 0.000001000.00000 78 D32 -0.05815 0.05958 0.000001000.00000 79 D33 0.01731 -0.01484 0.000001000.00000 80 D34 0.01839 -0.00782 0.000001000.00000 81 D35 -0.12899 0.09661 0.000001000.00000 82 D36 -0.12791 0.10362 0.000001000.00000 83 D37 -0.05908 0.06574 0.000001000.00000 84 D38 0.01744 -0.00848 0.000001000.00000 85 D39 -0.12876 0.12316 0.000001000.00000 86 D40 -0.05810 0.05704 0.000001000.00000 87 D41 0.01842 -0.01718 0.000001000.00000 88 D42 -0.12777 0.11446 0.000001000.00000 RFO step: Lambda0=5.607156107D-08 Lambda=-2.01696281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03461786 RMS(Int)= 0.00112596 Iteration 2 RMS(Cart)= 0.00140478 RMS(Int)= 0.00048742 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00048742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048742 ClnCor: largest displacement from symmetrization is 7.66D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62648 0.00061 0.00000 0.00422 0.00423 2.63071 R2 4.49358 -0.00079 0.00000 -0.15504 -0.15501 4.33856 R3 2.04917 0.00026 0.00000 0.00119 0.00119 2.05037 R4 2.05157 -0.00007 0.00000 -0.00074 -0.00074 2.05083 R5 2.62637 0.00068 0.00000 0.00522 0.00521 2.63158 R6 2.06010 0.00005 0.00000 0.00025 0.00025 2.06035 R7 4.49339 -0.00087 0.00000 -0.16525 -0.16527 4.32812 R8 2.04919 0.00027 0.00000 0.00107 0.00107 2.05026 R9 2.05162 -0.00004 0.00000 -0.00082 -0.00082 2.05080 R10 2.62637 0.00068 0.00000 0.00522 0.00521 2.63158 R11 2.05162 -0.00004 0.00000 -0.00082 -0.00082 2.05080 R12 2.04919 0.00027 0.00000 0.00107 0.00107 2.05026 R13 2.62648 0.00061 0.00000 0.00422 0.00423 2.63071 R14 2.06010 0.00005 0.00000 0.00025 0.00025 2.06035 R15 2.05157 -0.00007 0.00000 -0.00074 -0.00074 2.05083 R16 2.04917 0.00026 0.00000 0.00119 0.00119 2.05037 A1 1.74054 0.00069 0.00000 0.03986 0.03948 1.78002 A2 2.11240 -0.00030 0.00000 -0.00556 -0.00748 2.10492 A3 2.10210 -0.00022 0.00000 -0.00874 -0.00930 2.09280 A4 1.71199 0.00114 0.00000 0.03842 0.03838 1.75037 A5 1.53429 -0.00006 0.00000 -0.00679 -0.00643 1.52786 A6 2.02360 -0.00006 0.00000 -0.00929 -0.00988 2.01372 A7 2.15980 -0.00032 0.00000 -0.00819 -0.00853 2.15127 A8 2.04716 0.00014 0.00000 0.00028 0.00012 2.04728 A9 2.04800 0.00005 0.00000 -0.00036 -0.00051 2.04748 A10 1.74058 0.00070 0.00000 0.04177 0.04139 1.78198 A11 2.11379 -0.00038 0.00000 -0.00679 -0.00830 2.10549 A12 2.10154 -0.00020 0.00000 -0.00776 -0.00828 2.09326 A13 1.71408 0.00110 0.00000 0.02812 0.02819 1.74228 A14 1.53441 -0.00008 0.00000 -0.00513 -0.00481 1.52960 A15 2.02198 0.00002 0.00000 -0.00702 -0.00751 2.01447 A16 1.74058 0.00070 0.00000 0.04177 0.04139 1.78198 A17 1.53441 -0.00008 0.00000 -0.00513 -0.00481 1.52960 A18 1.71408 0.00110 0.00000 0.02812 0.02819 1.74228 A19 2.10154 -0.00020 0.00000 -0.00776 -0.00828 2.09326 A20 2.11379 -0.00038 0.00000 -0.00679 -0.00830 2.10549 A21 2.02198 0.00002 0.00000 -0.00702 -0.00751 2.01447 A22 2.15980 -0.00032 0.00000 -0.00819 -0.00853 2.15127 A23 2.04800 0.00005 0.00000 -0.00036 -0.00051 2.04748 A24 2.04716 0.00014 0.00000 0.00028 0.00012 2.04728 A25 1.74054 0.00069 0.00000 0.03986 0.03948 1.78002 A26 1.53429 -0.00006 0.00000 -0.00679 -0.00643 1.52786 A27 1.71199 0.00114 0.00000 0.03842 0.03838 1.75037 A28 2.10210 -0.00022 0.00000 -0.00874 -0.00930 2.09280 A29 2.11240 -0.00030 0.00000 -0.00556 -0.00748 2.10492 A30 2.02360 -0.00006 0.00000 -0.00929 -0.00988 2.01372 D1 1.24434 -0.00128 0.00000 -0.08012 -0.08018 1.16416 D2 -1.63701 -0.00072 0.00000 -0.04275 -0.04275 -1.67976 D3 3.08825 0.00047 0.00000 -0.00846 -0.00879 3.07946 D4 0.20691 0.00103 0.00000 0.02891 0.02864 0.23554 D5 -0.38425 -0.00158 0.00000 -0.09419 -0.09396 -0.47821 D6 3.01758 -0.00102 0.00000 -0.05681 -0.05653 2.96106 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10381 0.00019 0.00000 0.00774 0.00816 -2.09565 D9 2.15633 0.00023 0.00000 0.01699 0.01792 2.17425 D10 -2.15633 -0.00023 0.00000 -0.01699 -0.01792 -2.17425 D11 2.02305 -0.00003 0.00000 -0.00925 -0.00976 2.01329 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10381 -0.00019 0.00000 -0.00774 -0.00816 2.09565 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02305 0.00003 0.00000 0.00925 0.00976 -2.01329 D16 -1.24436 0.00128 0.00000 0.07916 0.07923 -1.16514 D17 -3.09134 -0.00040 0.00000 0.01902 0.01933 -3.07201 D18 0.38429 0.00156 0.00000 0.09649 0.09628 0.48057 D19 1.63687 0.00072 0.00000 0.04185 0.04188 1.67875 D20 -0.21011 -0.00096 0.00000 -0.01828 -0.01802 -0.22812 D21 -3.01766 0.00101 0.00000 0.05919 0.05894 -2.95873 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10326 -0.00017 0.00000 -0.00634 -0.00662 2.09665 D24 -2.15844 -0.00013 0.00000 -0.01334 -0.01405 -2.17249 D25 2.15844 0.00013 0.00000 0.01334 0.01405 2.17249 D26 -2.02148 -0.00004 0.00000 0.00700 0.00743 -2.01405 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10326 0.00017 0.00000 0.00634 0.00662 -2.09665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02148 0.00004 0.00000 -0.00700 -0.00743 2.01405 D31 1.24436 -0.00128 0.00000 -0.07916 -0.07923 1.16514 D32 -1.63687 -0.00072 0.00000 -0.04185 -0.04188 -1.67875 D33 -0.38429 -0.00156 0.00000 -0.09649 -0.09628 -0.48057 D34 3.01766 -0.00101 0.00000 -0.05919 -0.05894 2.95873 D35 3.09134 0.00040 0.00000 -0.01902 -0.01933 3.07201 D36 0.21011 0.00096 0.00000 0.01828 0.01802 0.22812 D37 -1.24434 0.00128 0.00000 0.08012 0.08018 -1.16416 D38 0.38425 0.00158 0.00000 0.09419 0.09396 0.47821 D39 -3.08825 -0.00047 0.00000 0.00846 0.00879 -3.07946 D40 1.63701 0.00072 0.00000 0.04275 0.04275 1.67976 D41 -3.01758 0.00102 0.00000 0.05681 0.05653 -2.96106 D42 -0.20691 -0.00103 0.00000 -0.02891 -0.02864 -0.23554 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.122362 0.001800 NO RMS Displacement 0.034531 0.001200 NO Predicted change in Energy=-1.151933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584213 2.527024 -0.274052 2 6 0 1.345415 1.361563 -0.289824 3 6 0 0.862141 0.139929 -0.751683 4 6 0 -0.742305 -0.360835 0.804161 5 6 0 -0.668003 0.733155 1.662603 6 6 0 -1.024106 2.025051 1.285548 7 1 0 0.984705 3.442667 0.148376 8 1 0 2.244442 1.343080 0.326730 9 1 0 -0.058885 0.624188 2.560285 10 1 0 -1.762256 2.176761 0.504596 11 1 0 -0.895132 2.855951 1.971269 12 1 0 -0.219201 2.658365 -0.991717 13 1 0 1.470413 -0.756019 -0.685317 14 1 0 0.078277 0.116308 -1.501841 15 1 0 -1.463549 -0.364911 -0.006720 16 1 0 -0.393420 -1.337740 1.122056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392112 0.000000 3 C 2.450224 1.392572 0.000000 4 C 3.355879 2.919252 2.290341 0.000000 5 C 2.921753 2.874146 2.919252 1.392572 0.000000 6 C 2.295870 2.921753 3.355879 2.450224 1.392112 7 H 1.085007 2.157110 3.425377 4.228386 3.516502 8 H 2.125799 1.090290 2.126336 3.471589 3.261732 9 H 3.473877 3.261732 3.471589 2.126336 1.090290 10 H 2.496977 3.309573 3.551674 2.751261 2.149970 11 H 2.708896 3.516502 4.228386 3.425377 2.157110 12 H 1.085250 2.149970 2.751261 3.551674 3.309573 13 H 3.425327 2.157821 1.084952 2.696449 3.507590 14 H 2.752270 2.150647 1.085236 2.493726 3.309250 15 H 3.553602 3.309250 2.493726 1.085236 2.150647 16 H 4.223895 3.507590 2.696449 1.084952 2.157821 6 7 8 9 10 6 C 0.000000 7 H 2.708896 0.000000 8 H 3.473877 2.454997 0.000000 9 H 2.125799 3.853597 3.287991 0.000000 10 H 1.085250 3.045522 4.096376 3.088335 0.000000 11 H 1.085007 2.683461 3.853597 2.454997 1.834211 12 H 2.496977 1.834211 3.088335 4.096376 2.202706 13 H 4.223895 4.308123 2.455520 3.844172 4.524074 14 H 3.553602 3.822236 3.088837 4.096050 3.414502 15 H 2.752270 4.529421 4.096050 3.088837 2.609745 16 H 3.425327 5.069475 3.844172 2.455520 3.821870 11 12 13 14 15 11 H 0.000000 12 H 3.045522 0.000000 13 H 5.069475 3.821870 0.000000 14 H 4.529421 2.609745 1.834587 0.000000 15 H 3.822236 3.414502 3.036707 2.200951 0.000000 16 H 4.308123 4.524074 2.660614 3.036707 1.834587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696150 1.024023 1.147935 2 6 0 -0.373461 0.181225 1.437073 3 6 0 -0.373461 -1.180410 1.145171 4 6 0 -0.373461 -1.180410 -1.145171 5 6 0 -0.373461 0.181225 -1.437073 6 6 0 0.696150 1.024023 -1.147935 7 1 0 0.627981 2.089404 1.341731 8 1 0 -1.336565 0.648500 1.643996 9 1 0 -1.336565 0.648500 -1.643996 10 1 0 1.703619 0.623269 -1.101353 11 1 0 0.627981 2.089404 -1.341731 12 1 0 1.703619 0.623269 1.101353 13 1 0 -1.254756 -1.785527 1.330307 14 1 0 0.564361 -1.724680 1.100476 15 1 0 0.564361 -1.724680 -1.100476 16 1 0 -1.254756 -1.785527 -1.330307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4088121 3.4330251 2.2184616 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4095572974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005422 Ang= -0.62 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492590301 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001829669 -0.000409531 0.001806273 2 6 0.001751208 0.000475202 -0.000888883 3 6 -0.002244366 -0.001006255 0.002356265 4 6 0.002509236 0.000477393 -0.002253340 5 6 -0.000959120 -0.000370719 0.001739344 6 6 0.001810671 0.000726656 -0.001723794 7 1 0.000497466 0.000384271 -0.000524430 8 1 -0.000044666 -0.000067678 0.000214651 9 1 0.000224198 0.000016237 -0.000046068 10 1 -0.001302128 -0.000105948 0.000796066 11 1 -0.000607623 0.000039362 0.000547183 12 1 0.000765987 0.000539532 -0.001209402 13 1 0.000786232 0.000091944 -0.000973195 14 1 0.000929397 0.000183399 -0.001374343 15 1 -0.001346989 -0.000527084 0.000833087 16 1 -0.000939835 -0.000446780 0.000700586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509236 RMS 0.001115901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168745 RMS 0.000496622 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 --- -0.02855 0.00582 0.01002 0.01471 0.02011 Eigenvalues --- 0.02306 0.03867 0.04774 0.05068 0.05212 Eigenvalues --- 0.05974 0.06172 0.06246 0.06258 0.06657 Eigenvalues --- 0.06662 0.07876 0.08086 0.08195 0.08358 Eigenvalues --- 0.08863 0.09547 0.11533 0.15339 0.15343 Eigenvalues --- 0.15489 0.19146 0.22078 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36058 0.36058 0.36058 Eigenvalues --- 0.36103 0.36369 0.36372 0.39675 0.41194 Eigenvalues --- 0.41731 0.440311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 A16 1 0.63898 -0.62241 -0.12187 0.12187 0.11746 A10 A25 A1 D4 D42 1 0.11746 -0.11574 -0.11574 -0.11250 0.11250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04639 -0.07732 0.00001 -0.02855 2 R2 -0.62154 0.63898 0.00000 0.00582 3 R3 0.00302 -0.00017 -0.00130 0.01002 4 R4 0.00251 -0.00051 0.00000 0.01471 5 R5 -0.04640 0.06940 0.00000 0.02011 6 R6 0.00001 -0.00257 0.00034 0.02306 7 R7 0.62089 -0.62241 0.00000 0.03867 8 R8 -0.00301 0.00189 -0.00075 0.04774 9 R9 -0.00250 -0.00001 0.00000 0.05068 10 R10 -0.04640 0.06940 0.00096 0.05212 11 R11 -0.00250 -0.00001 0.00340 0.05974 12 R12 -0.00301 0.00189 0.00047 0.06172 13 R13 0.04639 -0.07732 0.00000 0.06246 14 R14 0.00001 -0.00257 0.00000 0.06258 15 R15 0.00251 -0.00051 0.00138 0.06657 16 R16 0.00302 -0.00017 0.00000 0.06662 17 A1 0.11702 -0.11574 0.00000 0.07876 18 A2 -0.02391 0.02018 0.00085 0.08086 19 A3 -0.01291 0.01779 -0.00021 0.08195 20 A4 -0.00167 0.01274 0.00000 0.08358 21 A5 0.00776 -0.00692 0.00000 0.08863 22 A6 -0.01446 0.00806 -0.00001 0.09547 23 A7 0.00001 0.01036 -0.00041 0.11533 24 A8 -0.00691 -0.00004 -0.00007 0.15339 25 A9 0.00688 -0.01217 0.00000 0.15343 26 A10 -0.11687 0.11746 0.00000 0.15489 27 A11 0.02335 -0.02007 0.00000 0.19146 28 A12 0.01304 -0.01659 -0.00012 0.22078 29 A13 0.00156 -0.02334 0.00020 0.36029 30 A14 -0.00787 -0.00008 0.00000 0.36030 31 A15 0.01430 -0.00245 0.00000 0.36030 32 A16 -0.11687 0.11746 0.00023 0.36040 33 A17 -0.00787 -0.00008 0.00012 0.36058 34 A18 0.00156 -0.02334 0.00000 0.36058 35 A19 0.01304 -0.01659 0.00000 0.36058 36 A20 0.02335 -0.02007 0.00078 0.36103 37 A21 0.01430 -0.00245 0.00000 0.36369 38 A22 0.00001 0.01036 0.00012 0.36372 39 A23 0.00688 -0.01217 0.00000 0.39675 40 A24 -0.00691 -0.00004 0.00023 0.41194 41 A25 0.11702 -0.11574 0.00000 0.41731 42 A26 0.00776 -0.00692 0.00173 0.44031 43 A27 -0.00167 0.01274 0.000001000.00000 44 A28 -0.01291 0.01779 0.000001000.00000 45 A29 -0.02391 0.02018 0.000001000.00000 46 A30 -0.01446 0.00806 0.000001000.00000 47 D1 0.05783 -0.06497 0.000001000.00000 48 D2 0.05684 -0.05559 0.000001000.00000 49 D3 0.12775 -0.12187 0.000001000.00000 50 D4 0.12675 -0.11250 0.000001000.00000 51 D5 -0.01732 0.00719 0.000001000.00000 52 D6 -0.01831 0.01657 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00295 -0.00822 0.000001000.00000 55 D9 0.01631 -0.01566 0.000001000.00000 56 D10 -0.01631 0.01566 0.000001000.00000 57 D11 -0.01337 0.00744 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00295 0.00822 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01337 -0.00744 0.000001000.00000 62 D16 0.05820 -0.05071 0.000001000.00000 63 D17 0.12820 -0.09553 0.000001000.00000 64 D18 -0.01710 0.01462 0.000001000.00000 65 D19 0.05701 -0.05817 0.000001000.00000 66 D20 0.12701 -0.10299 0.000001000.00000 67 D21 -0.01829 0.00717 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00264 -0.00802 0.000001000.00000 70 D24 0.01587 -0.01138 0.000001000.00000 71 D25 -0.01587 0.01138 0.000001000.00000 72 D26 -0.01323 0.00336 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00264 0.00802 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01323 -0.00336 0.000001000.00000 77 D31 -0.05820 0.05071 0.000001000.00000 78 D32 -0.05701 0.05817 0.000001000.00000 79 D33 0.01710 -0.01462 0.000001000.00000 80 D34 0.01829 -0.00717 0.000001000.00000 81 D35 -0.12820 0.09553 0.000001000.00000 82 D36 -0.12701 0.10299 0.000001000.00000 83 D37 -0.05783 0.06497 0.000001000.00000 84 D38 0.01732 -0.00719 0.000001000.00000 85 D39 -0.12775 0.12187 0.000001000.00000 86 D40 -0.05684 0.05559 0.000001000.00000 87 D41 0.01831 -0.01657 0.000001000.00000 88 D42 -0.12675 0.11250 0.000001000.00000 RFO step: Lambda0=3.794078862D-09 Lambda=-4.40237517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00759533 RMS(Int)= 0.00019456 Iteration 2 RMS(Cart)= 0.00012909 RMS(Int)= 0.00014839 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014839 ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 0.00083 0.00000 0.00290 0.00290 2.63361 R2 4.33856 0.00041 0.00000 -0.03875 -0.03874 4.29982 R3 2.05037 0.00030 0.00000 0.00121 0.00121 2.05158 R4 2.05083 0.00030 0.00000 0.00097 0.00097 2.05180 R5 2.63158 0.00092 0.00000 0.00352 0.00352 2.63509 R6 2.06035 0.00009 0.00000 0.00023 0.00023 2.06058 R7 4.32812 0.00046 0.00000 -0.03783 -0.03784 4.29028 R8 2.05026 0.00031 0.00000 0.00125 0.00125 2.05152 R9 2.05080 0.00028 0.00000 0.00093 0.00093 2.05173 R10 2.63158 0.00092 0.00000 0.00352 0.00352 2.63509 R11 2.05080 0.00028 0.00000 0.00093 0.00093 2.05173 R12 2.05026 0.00031 0.00000 0.00125 0.00125 2.05152 R13 2.63071 0.00083 0.00000 0.00290 0.00290 2.63361 R14 2.06035 0.00009 0.00000 0.00023 0.00023 2.06058 R15 2.05083 0.00030 0.00000 0.00097 0.00097 2.05180 R16 2.05037 0.00030 0.00000 0.00121 0.00121 2.05158 A1 1.78002 -0.00011 0.00000 0.00736 0.00736 1.78738 A2 2.10492 -0.00015 0.00000 -0.00552 -0.00578 2.09914 A3 2.09280 -0.00019 0.00000 -0.00471 -0.00501 2.08780 A4 1.75037 0.00029 0.00000 0.01466 0.01470 1.76508 A5 1.52786 0.00108 0.00000 0.01977 0.01979 1.54765 A6 2.01372 -0.00015 0.00000 -0.00641 -0.00681 2.00691 A7 2.15127 -0.00007 0.00000 -0.00172 -0.00177 2.14951 A8 2.04728 0.00006 0.00000 -0.00066 -0.00068 2.04660 A9 2.04748 -0.00001 0.00000 -0.00118 -0.00120 2.04629 A10 1.78198 -0.00013 0.00000 0.00713 0.00713 1.78911 A11 2.10549 -0.00024 0.00000 -0.00646 -0.00680 2.09868 A12 2.09326 -0.00023 0.00000 -0.00542 -0.00578 2.08747 A13 1.74228 0.00057 0.00000 0.01898 0.01904 1.76132 A14 1.52960 0.00117 0.00000 0.02196 0.02199 1.55159 A15 2.01447 -0.00015 0.00000 -0.00702 -0.00757 2.00690 A16 1.78198 -0.00013 0.00000 0.00713 0.00713 1.78911 A17 1.52960 0.00117 0.00000 0.02196 0.02199 1.55159 A18 1.74228 0.00057 0.00000 0.01898 0.01904 1.76132 A19 2.09326 -0.00023 0.00000 -0.00542 -0.00578 2.08747 A20 2.10549 -0.00024 0.00000 -0.00646 -0.00680 2.09868 A21 2.01447 -0.00015 0.00000 -0.00702 -0.00757 2.00690 A22 2.15127 -0.00007 0.00000 -0.00172 -0.00177 2.14951 A23 2.04748 -0.00001 0.00000 -0.00118 -0.00120 2.04629 A24 2.04728 0.00006 0.00000 -0.00066 -0.00068 2.04660 A25 1.78002 -0.00011 0.00000 0.00736 0.00736 1.78738 A26 1.52786 0.00108 0.00000 0.01977 0.01979 1.54765 A27 1.75037 0.00029 0.00000 0.01466 0.01470 1.76508 A28 2.09280 -0.00019 0.00000 -0.00471 -0.00501 2.08780 A29 2.10492 -0.00015 0.00000 -0.00552 -0.00578 2.09914 A30 2.01372 -0.00015 0.00000 -0.00641 -0.00681 2.00691 D1 1.16416 0.00029 0.00000 -0.01433 -0.01435 1.14982 D2 -1.67976 0.00036 0.00000 -0.00025 -0.00026 -1.68001 D3 3.07946 0.00051 0.00000 0.00663 0.00655 3.08601 D4 0.23554 0.00057 0.00000 0.02072 0.02064 0.25619 D5 -0.47821 -0.00088 0.00000 -0.04085 -0.04078 -0.51899 D6 2.96106 -0.00081 0.00000 -0.02677 -0.02669 2.93437 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09565 -0.00004 0.00000 -0.00007 -0.00006 -2.09571 D9 2.17425 -0.00009 0.00000 0.00232 0.00227 2.17652 D10 -2.17425 0.00009 0.00000 -0.00232 -0.00227 -2.17652 D11 2.01329 0.00006 0.00000 -0.00239 -0.00234 2.01095 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09565 0.00004 0.00000 0.00007 0.00006 2.09571 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01329 -0.00006 0.00000 0.00239 0.00234 -2.01095 D16 -1.16514 -0.00028 0.00000 0.01445 0.01447 -1.15067 D17 -3.07201 -0.00080 0.00000 -0.01130 -0.01119 -3.08321 D18 0.48057 0.00097 0.00000 0.04326 0.04316 0.52373 D19 1.67875 -0.00034 0.00000 0.00045 0.00046 1.67921 D20 -0.22812 -0.00085 0.00000 -0.02530 -0.02520 -0.25333 D21 -2.95873 0.00091 0.00000 0.02926 0.02915 -2.92957 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09665 0.00002 0.00000 -0.00009 -0.00013 2.09652 D24 -2.17249 0.00009 0.00000 -0.00274 -0.00269 -2.17518 D25 2.17249 -0.00009 0.00000 0.00274 0.00269 2.17518 D26 -2.01405 -0.00007 0.00000 0.00265 0.00256 -2.01149 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09665 -0.00002 0.00000 0.00009 0.00013 -2.09652 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01405 0.00007 0.00000 -0.00265 -0.00256 2.01149 D31 1.16514 0.00028 0.00000 -0.01445 -0.01447 1.15067 D32 -1.67875 0.00034 0.00000 -0.00045 -0.00046 -1.67921 D33 -0.48057 -0.00097 0.00000 -0.04326 -0.04316 -0.52373 D34 2.95873 -0.00091 0.00000 -0.02926 -0.02915 2.92957 D35 3.07201 0.00080 0.00000 0.01130 0.01119 3.08321 D36 0.22812 0.00085 0.00000 0.02530 0.02520 0.25333 D37 -1.16416 -0.00029 0.00000 0.01433 0.01435 -1.14982 D38 0.47821 0.00088 0.00000 0.04085 0.04078 0.51899 D39 -3.07946 -0.00051 0.00000 -0.00663 -0.00655 -3.08601 D40 1.67976 -0.00036 0.00000 0.00025 0.00026 1.68001 D41 -2.96106 0.00081 0.00000 0.02677 0.02669 -2.93437 D42 -0.23554 -0.00057 0.00000 -0.02072 -0.02064 -0.25619 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.019743 0.001800 NO RMS Displacement 0.007622 0.001200 NO Predicted change in Energy=-2.220344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577923 2.525485 -0.265943 2 6 0 1.344391 1.361803 -0.290945 3 6 0 0.856318 0.136664 -0.744000 4 6 0 -0.734101 -0.359722 0.798241 5 6 0 -0.669163 0.733353 1.661614 6 6 0 -1.016034 2.027995 1.279729 7 1 0 0.988816 3.442742 0.144470 8 1 0 2.245548 1.344002 0.322733 9 1 0 -0.062951 0.623495 2.561303 10 1 0 -1.770234 2.177496 0.513102 11 1 0 -0.898796 2.853599 1.974902 12 1 0 -0.211479 2.664000 -0.998436 13 1 0 1.477362 -0.752264 -0.692308 14 1 0 0.088724 0.115852 -1.511577 15 1 0 -1.472482 -0.371416 0.002337 16 1 0 -0.401095 -1.338549 1.129247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.452041 1.394432 0.000000 4 C 3.343398 2.910345 2.270318 0.000000 5 C 2.912462 2.874341 2.910345 1.394432 0.000000 6 C 2.275367 2.912462 3.343398 2.452041 1.393648 7 H 1.085649 2.155534 3.425944 4.225470 3.520143 8 H 2.126832 1.090413 2.127333 3.465125 3.265123 9 H 3.467218 3.265123 3.465125 2.127333 1.090413 10 H 2.498369 3.318544 3.555851 2.755422 2.148718 11 H 2.703654 3.520143 4.225470 3.425944 2.155534 12 H 1.085765 2.148718 2.755422 3.555851 3.318544 13 H 3.425553 2.155934 1.085615 2.695626 3.515050 14 H 2.756310 2.149194 1.085728 2.497694 3.320367 15 H 3.559237 3.320367 2.497694 1.085728 2.149194 16 H 4.223244 3.515050 2.695626 1.085615 2.155934 6 7 8 9 10 6 C 0.000000 7 H 2.703654 0.000000 8 H 3.467218 2.452726 0.000000 9 H 2.126832 3.859462 3.295374 0.000000 10 H 1.085765 3.057629 4.105783 3.086237 0.000000 11 H 1.085649 2.694559 3.859462 2.452726 1.831224 12 H 2.498369 1.831224 3.086237 4.105783 2.225118 13 H 4.223244 4.305456 2.452498 3.853733 4.536892 14 H 3.559237 3.823723 3.086249 4.107196 3.435903 15 H 2.756310 4.541585 4.107196 3.086249 2.616580 16 H 3.425553 5.075666 3.853733 2.452498 3.823186 11 12 13 14 15 11 H 0.000000 12 H 3.057629 0.000000 13 H 5.075666 3.823186 0.000000 14 H 4.541585 2.616580 1.831159 0.000000 15 H 3.823723 3.435903 3.054367 2.228617 0.000000 16 H 4.305456 4.536892 2.681491 3.054367 1.831159 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693078 1.026896 1.137683 2 6 0 -0.372179 0.179672 1.437171 3 6 0 -0.372179 -1.181662 1.135159 4 6 0 -0.372179 -1.181662 -1.135159 5 6 0 -0.372179 0.179672 -1.437171 6 6 0 0.693078 1.026896 -1.137683 7 1 0 0.622655 2.089790 1.347280 8 1 0 -1.335939 0.644269 1.647687 9 1 0 -1.335939 0.644269 -1.647687 10 1 0 1.703519 0.630331 -1.112559 11 1 0 0.622655 2.089790 -1.347280 12 1 0 1.703519 0.630331 1.112559 13 1 0 -1.249318 -1.787402 1.340746 14 1 0 0.566762 -1.726420 1.114308 15 1 0 0.566762 -1.726420 -1.114308 16 1 0 -1.249318 -1.787402 -1.340746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4070145 3.4554199 2.2258990 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5568696002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001176 Ang= -0.13 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492855346 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000545440 -0.000179393 0.000217490 2 6 0.001017653 0.000189956 -0.000008813 3 6 -0.000971856 -0.000276007 0.000775478 4 6 0.000804604 0.000278444 -0.000947170 5 6 -0.000047726 -0.000142560 0.001024294 6 6 0.000251845 0.000069448 -0.000555644 7 1 0.000090851 0.000108288 0.000053731 8 1 -0.000185817 -0.000094284 0.000428133 9 1 0.000432914 0.000098828 -0.000171855 10 1 -0.000391066 0.000051000 -0.000054462 11 1 0.000019650 0.000086065 0.000122776 12 1 -0.000074701 0.000149741 -0.000361244 13 1 0.000232230 -0.000052036 -0.000173619 14 1 -0.000096537 -0.000012812 -0.000413705 15 1 -0.000391605 -0.000104905 -0.000127575 16 1 -0.000144999 -0.000169773 0.000192183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024294 RMS 0.000395091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538560 RMS 0.000185893 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 --- -0.02869 0.00585 0.00876 0.01454 0.02018 Eigenvalues --- 0.02324 0.03923 0.04686 0.05149 0.05151 Eigenvalues --- 0.05969 0.06238 0.06350 0.06370 0.06555 Eigenvalues --- 0.06577 0.07830 0.08051 0.08164 0.08333 Eigenvalues --- 0.08828 0.09650 0.11642 0.15278 0.15286 Eigenvalues --- 0.15609 0.19205 0.22072 0.36028 0.36030 Eigenvalues --- 0.36030 0.36037 0.36058 0.36058 0.36058 Eigenvalues --- 0.36094 0.36369 0.36371 0.39651 0.41188 Eigenvalues --- 0.41723 0.440081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A16 A10 D39 1 0.64176 -0.61945 -0.12054 -0.12054 -0.12031 D3 A25 A1 D20 D36 1 0.12031 0.11230 0.11230 0.10891 -0.10891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04625 0.07654 -0.00029 -0.02869 2 R2 -0.62197 -0.61945 0.00000 0.00585 3 R3 0.00302 -0.00015 -0.00053 0.00876 4 R4 0.00251 0.00015 0.00000 0.01454 5 R5 -0.04627 -0.07025 0.00000 0.02018 6 R6 0.00001 0.00249 0.00038 0.02324 7 R7 0.62094 0.64176 0.00000 0.03923 8 R8 -0.00301 -0.00224 -0.00045 0.04686 9 R9 -0.00250 -0.00040 0.00000 0.05149 10 R10 -0.04627 -0.07025 0.00047 0.05151 11 R11 -0.00250 -0.00040 0.00031 0.05969 12 R12 -0.00301 -0.00224 -0.00029 0.06238 13 R13 0.04625 0.07654 0.00000 0.06350 14 R14 0.00001 0.00249 0.00000 0.06370 15 R15 0.00251 0.00015 0.00052 0.06555 16 R16 0.00302 -0.00015 0.00000 0.06577 17 A1 0.11705 0.11230 0.00000 0.07830 18 A2 -0.02613 -0.02009 -0.00004 0.08051 19 A3 -0.01565 -0.01829 -0.00001 0.08164 20 A4 -0.00114 -0.01711 0.00000 0.08333 21 A5 0.00800 0.00270 0.00000 0.08828 22 A6 -0.01560 -0.00745 0.00005 0.09650 23 A7 0.00001 -0.00929 -0.00045 0.11642 24 A8 -0.00669 0.00033 -0.00001 0.15278 25 A9 0.00665 0.01244 0.00000 0.15286 26 A10 -0.11678 -0.12054 0.00000 0.15609 27 A11 0.02601 0.02395 0.00000 0.19205 28 A12 0.01608 0.02006 -0.00059 0.22072 29 A13 0.00093 0.01802 0.00026 0.36028 30 A14 -0.00829 -0.00441 0.00000 0.36030 31 A15 0.01563 0.00601 0.00000 0.36030 32 A16 -0.11678 -0.12054 0.00046 0.36037 33 A17 -0.00829 -0.00441 0.00001 0.36058 34 A18 0.00093 0.01802 0.00000 0.36058 35 A19 0.01608 0.02006 0.00000 0.36058 36 A20 0.02601 0.02395 0.00050 0.36094 37 A21 0.01563 0.00601 0.00000 0.36369 38 A22 0.00001 -0.00929 0.00013 0.36371 39 A23 0.00665 0.01244 0.00000 0.39651 40 A24 -0.00669 0.00033 0.00013 0.41188 41 A25 0.11705 0.11230 0.00000 0.41723 42 A26 0.00800 0.00270 0.00073 0.44008 43 A27 -0.00114 -0.01711 0.000001000.00000 44 A28 -0.01565 -0.01829 0.000001000.00000 45 A29 -0.02613 -0.02009 0.000001000.00000 46 A30 -0.01560 -0.00745 0.000001000.00000 47 D1 0.05746 0.07120 0.000001000.00000 48 D2 0.05650 0.05595 0.000001000.00000 49 D3 0.12706 0.12031 0.000001000.00000 50 D4 0.12610 0.10506 0.000001000.00000 51 D5 -0.01709 0.00648 0.000001000.00000 52 D6 -0.01804 -0.00877 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00238 0.00686 0.000001000.00000 55 D9 0.01675 0.01506 0.000001000.00000 56 D10 -0.01675 -0.01506 0.000001000.00000 57 D11 -0.01436 -0.00820 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00238 -0.00686 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01436 0.00820 0.000001000.00000 62 D16 0.05806 0.04381 0.000001000.00000 63 D17 0.12761 0.09568 0.000001000.00000 64 D18 -0.01662 -0.02739 0.000001000.00000 65 D19 0.05680 0.05705 0.000001000.00000 66 D20 0.12635 0.10891 0.000001000.00000 67 D21 -0.01788 -0.01415 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00208 0.00674 0.000001000.00000 70 D24 0.01641 0.01323 0.000001000.00000 71 D25 -0.01641 -0.01323 0.000001000.00000 72 D26 -0.01432 -0.00649 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00208 -0.00674 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01432 0.00649 0.000001000.00000 77 D31 -0.05806 -0.04381 0.000001000.00000 78 D32 -0.05680 -0.05705 0.000001000.00000 79 D33 0.01662 0.02739 0.000001000.00000 80 D34 0.01788 0.01415 0.000001000.00000 81 D35 -0.12761 -0.09568 0.000001000.00000 82 D36 -0.12635 -0.10891 0.000001000.00000 83 D37 -0.05746 -0.07120 0.000001000.00000 84 D38 0.01709 -0.00648 0.000001000.00000 85 D39 -0.12706 -0.12031 0.000001000.00000 86 D40 -0.05650 -0.05595 0.000001000.00000 87 D41 0.01804 0.00877 0.000001000.00000 88 D42 -0.12610 -0.10506 0.000001000.00000 RFO step: Lambda0=2.886291191D-06 Lambda=-5.97726111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491302 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00001889 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00031 0.00000 0.00218 0.00218 2.63579 R2 4.29982 -0.00022 0.00000 -0.03713 -0.03713 4.26269 R3 2.05158 0.00015 0.00000 0.00080 0.00080 2.05238 R4 2.05180 0.00032 0.00000 0.00131 0.00131 2.05311 R5 2.63509 0.00041 0.00000 0.00081 0.00081 2.63590 R6 2.06058 0.00009 0.00000 0.00029 0.00029 2.06087 R7 4.29028 -0.00054 0.00000 -0.02023 -0.02022 4.27005 R8 2.05152 0.00017 0.00000 0.00091 0.00091 2.05243 R9 2.05173 0.00036 0.00000 0.00153 0.00153 2.05325 R10 2.63509 0.00041 0.00000 0.00081 0.00081 2.63590 R11 2.05173 0.00036 0.00000 0.00153 0.00153 2.05325 R12 2.05152 0.00017 0.00000 0.00091 0.00091 2.05243 R13 2.63361 0.00031 0.00000 0.00218 0.00218 2.63579 R14 2.06058 0.00009 0.00000 0.00029 0.00029 2.06087 R15 2.05180 0.00032 0.00000 0.00131 0.00131 2.05311 R16 2.05158 0.00015 0.00000 0.00080 0.00080 2.05238 A1 1.78738 -0.00005 0.00000 0.00432 0.00433 1.79171 A2 2.09914 -0.00003 0.00000 -0.00338 -0.00341 2.09573 A3 2.08780 0.00001 0.00000 -0.00097 -0.00102 2.08678 A4 1.76508 -0.00011 0.00000 0.00276 0.00277 1.76785 A5 1.54765 0.00030 0.00000 0.00804 0.00803 1.55569 A6 2.00691 -0.00003 0.00000 -0.00228 -0.00232 2.00459 A7 2.14951 -0.00031 0.00000 -0.00233 -0.00235 2.14716 A8 2.04660 0.00015 0.00000 -0.00054 -0.00056 2.04604 A9 2.04629 0.00014 0.00000 -0.00037 -0.00040 2.04589 A10 1.78911 0.00000 0.00000 0.00115 0.00116 1.79027 A11 2.09868 -0.00008 0.00000 -0.00304 -0.00307 2.09561 A12 2.08747 0.00000 0.00000 -0.00081 -0.00084 2.08663 A13 1.76132 -0.00001 0.00000 0.00568 0.00568 1.76700 A14 1.55159 0.00029 0.00000 0.00787 0.00787 1.55946 A15 2.00690 -0.00003 0.00000 -0.00257 -0.00262 2.00428 A16 1.78911 0.00000 0.00000 0.00115 0.00116 1.79027 A17 1.55159 0.00029 0.00000 0.00787 0.00787 1.55946 A18 1.76132 -0.00001 0.00000 0.00568 0.00568 1.76700 A19 2.08747 0.00000 0.00000 -0.00081 -0.00084 2.08663 A20 2.09868 -0.00008 0.00000 -0.00304 -0.00307 2.09561 A21 2.00690 -0.00003 0.00000 -0.00257 -0.00262 2.00428 A22 2.14951 -0.00031 0.00000 -0.00233 -0.00235 2.14716 A23 2.04629 0.00014 0.00000 -0.00037 -0.00040 2.04589 A24 2.04660 0.00015 0.00000 -0.00054 -0.00056 2.04604 A25 1.78738 -0.00005 0.00000 0.00432 0.00433 1.79171 A26 1.54765 0.00030 0.00000 0.00804 0.00803 1.55569 A27 1.76508 -0.00011 0.00000 0.00276 0.00277 1.76785 A28 2.08780 0.00001 0.00000 -0.00097 -0.00102 2.08678 A29 2.09914 -0.00003 0.00000 -0.00338 -0.00341 2.09573 A30 2.00691 -0.00003 0.00000 -0.00228 -0.00232 2.00459 D1 1.14982 0.00021 0.00000 -0.00378 -0.00378 1.14604 D2 -1.68001 0.00029 0.00000 0.00833 0.00833 -1.67168 D3 3.08601 0.00003 0.00000 0.00118 0.00117 3.08718 D4 0.25619 0.00010 0.00000 0.01328 0.01327 0.26946 D5 -0.51899 -0.00011 0.00000 -0.01558 -0.01557 -0.53456 D6 2.93437 -0.00004 0.00000 -0.00348 -0.00347 2.93090 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09571 -0.00007 0.00000 -0.00138 -0.00139 -2.09710 D9 2.17652 -0.00010 0.00000 -0.00090 -0.00091 2.17562 D10 -2.17652 0.00010 0.00000 0.00090 0.00091 -2.17562 D11 2.01095 0.00002 0.00000 -0.00048 -0.00048 2.01047 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09571 0.00007 0.00000 0.00138 0.00139 2.09710 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01095 -0.00002 0.00000 0.00048 0.00048 -2.01047 D16 -1.15067 -0.00024 0.00000 0.00535 0.00534 -1.14533 D17 -3.08321 -0.00019 0.00000 -0.00114 -0.00113 -3.08434 D18 0.52373 0.00010 0.00000 0.01512 0.01511 0.53884 D19 1.67921 -0.00032 0.00000 -0.00679 -0.00679 1.67242 D20 -0.25333 -0.00026 0.00000 -0.01327 -0.01326 -0.26659 D21 -2.92957 0.00003 0.00000 0.00299 0.00298 -2.92659 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09652 0.00007 0.00000 0.00122 0.00121 2.09773 D24 -2.17518 0.00009 0.00000 0.00060 0.00061 -2.17457 D25 2.17518 -0.00009 0.00000 -0.00060 -0.00061 2.17457 D26 -2.01149 -0.00002 0.00000 0.00062 0.00060 -2.01089 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09652 -0.00007 0.00000 -0.00122 -0.00121 -2.09773 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01149 0.00002 0.00000 -0.00062 -0.00060 2.01089 D31 1.15067 0.00024 0.00000 -0.00535 -0.00534 1.14533 D32 -1.67921 0.00032 0.00000 0.00679 0.00679 -1.67242 D33 -0.52373 -0.00010 0.00000 -0.01512 -0.01511 -0.53884 D34 2.92957 -0.00003 0.00000 -0.00299 -0.00298 2.92659 D35 3.08321 0.00019 0.00000 0.00114 0.00113 3.08434 D36 0.25333 0.00026 0.00000 0.01327 0.01326 0.26659 D37 -1.14982 -0.00021 0.00000 0.00378 0.00378 -1.14604 D38 0.51899 0.00011 0.00000 0.01558 0.01557 0.53456 D39 -3.08601 -0.00003 0.00000 -0.00118 -0.00117 -3.08718 D40 1.68001 -0.00029 0.00000 -0.00833 -0.00833 1.67168 D41 -2.93437 0.00004 0.00000 0.00348 0.00347 -2.93090 D42 -0.25619 -0.00010 0.00000 -0.01328 -0.01327 -0.26946 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.014267 0.001800 NO RMS Displacement 0.004910 0.001200 NO Predicted change in Energy=-2.861278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570995 2.523127 -0.259383 2 6 0 1.341782 1.361014 -0.288467 3 6 0 0.852528 0.135452 -0.740421 4 6 0 -0.730393 -0.358594 0.794551 5 6 0 -0.666610 0.734175 1.659087 6 6 0 -1.009196 2.029933 1.272941 7 1 0 0.984535 3.440464 0.149319 8 1 0 2.239691 1.342176 0.330192 9 1 0 -0.055402 0.625854 2.555762 10 1 0 -1.770195 2.178982 0.511980 11 1 0 -0.893562 2.854290 1.970525 12 1 0 -0.213000 2.664998 -0.998044 13 1 0 1.477922 -0.751226 -0.692568 14 1 0 0.090482 0.115204 -1.514653 15 1 0 -1.475179 -0.373455 0.003581 16 1 0 -0.401650 -1.337860 1.130068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394799 0.000000 3 C 2.451866 1.394860 0.000000 4 C 3.332972 2.902394 2.259615 0.000000 5 C 2.900439 2.866973 2.902394 1.394860 0.000000 6 C 2.255718 2.900439 3.332972 2.451866 1.394799 7 H 1.086075 2.154853 3.425224 4.217836 3.511365 8 H 2.127626 1.090566 2.127584 3.453933 3.253032 9 H 3.452109 3.253032 3.453933 2.127584 1.090566 10 H 2.488897 3.315748 3.552914 2.756868 2.149703 11 H 2.688324 3.511365 4.217836 3.425224 2.154853 12 H 1.086460 2.149703 2.756868 3.552914 3.315748 13 H 3.425136 2.154853 1.086097 2.691160 3.512224 14 H 2.757660 2.149727 1.086536 2.496146 3.320985 15 H 3.556145 3.320985 2.496146 1.086536 2.149727 16 H 4.217088 3.512224 2.691160 1.086097 2.154853 6 7 8 9 10 6 C 0.000000 7 H 2.688324 0.000000 8 H 3.452109 2.451723 0.000000 9 H 2.127626 3.846357 3.276237 0.000000 10 H 1.086460 3.051458 4.100302 3.087032 0.000000 11 H 1.086075 2.680977 3.846357 2.451723 1.830813 12 H 2.488897 1.830813 3.087032 4.100302 2.222890 13 H 4.217088 4.303774 2.451257 3.846957 4.537325 14 H 3.556145 3.824328 3.086748 4.104915 3.439265 15 H 2.757660 4.540639 4.104915 3.086748 2.619244 16 H 3.425136 5.071070 3.846957 2.451257 3.824019 11 12 13 14 15 11 H 0.000000 12 H 3.051458 0.000000 13 H 5.071070 3.824019 0.000000 14 H 4.540639 2.619244 1.830714 0.000000 15 H 3.824328 3.439265 3.057473 2.234976 0.000000 16 H 4.303774 4.537325 2.683083 3.057473 1.830714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693055 1.026723 1.127859 2 6 0 -0.372155 0.179737 1.433487 3 6 0 -0.372155 -1.181664 1.129808 4 6 0 -0.372155 -1.181664 -1.129808 5 6 0 -0.372155 0.179737 -1.433487 6 6 0 0.693055 1.026723 -1.127859 7 1 0 0.621803 2.089394 1.340489 8 1 0 -1.336937 0.645199 1.638119 9 1 0 -1.336937 0.645199 -1.638119 10 1 0 1.704803 0.631132 -1.111445 11 1 0 0.621803 2.089394 -1.340489 12 1 0 1.704803 0.631132 1.111445 13 1 0 -1.249077 -1.786464 1.341542 14 1 0 0.566935 -1.728032 1.117488 15 1 0 0.566935 -1.728032 -1.117488 16 1 0 -1.249077 -1.786464 -1.341542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067315 3.4827396 2.2374905 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8343687009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492889244 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000369556 0.000141974 0.000012347 2 6 0.000560037 -0.000156755 -0.000125626 3 6 -0.000113702 0.000023372 -0.000126762 4 6 -0.000129911 0.000018313 -0.000111044 5 6 -0.000061172 -0.000350640 0.000476765 6 6 -0.000038585 0.000245273 -0.000308598 7 1 -0.000089827 -0.000002899 0.000047254 8 1 -0.000158005 -0.000041335 0.000215307 9 1 0.000214653 0.000074975 -0.000146062 10 1 -0.000120716 -0.000094713 0.000195741 11 1 0.000044198 0.000038931 -0.000082711 12 1 0.000213073 0.000009466 -0.000127937 13 1 -0.000082794 -0.000019926 0.000042040 14 1 -0.000039303 0.000021111 0.000141027 15 1 0.000127027 0.000073025 -0.000020264 16 1 0.000044582 0.000019829 -0.000081477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560037 RMS 0.000172786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299712 RMS 0.000107068 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 --- -0.02848 0.00587 0.00807 0.01449 0.02026 Eigenvalues --- 0.02212 0.03951 0.04552 0.05127 0.05182 Eigenvalues --- 0.05934 0.06260 0.06382 0.06394 0.06513 Eigenvalues --- 0.06555 0.07819 0.08039 0.08167 0.08323 Eigenvalues --- 0.08811 0.09682 0.11635 0.15223 0.15234 Eigenvalues --- 0.15659 0.19227 0.22030 0.36027 0.36030 Eigenvalues --- 0.36030 0.36036 0.36058 0.36058 0.36058 Eigenvalues --- 0.36091 0.36369 0.36371 0.39626 0.41188 Eigenvalues --- 0.41708 0.439641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A10 A16 D39 1 0.64750 -0.61213 -0.12110 -0.12110 -0.11882 D3 D36 D20 A1 A25 1 0.11882 -0.11188 0.11188 0.11123 0.11123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04623 0.07706 -0.00004 -0.02848 2 R2 -0.62094 -0.61213 0.00000 0.00587 3 R3 0.00301 -0.00030 -0.00020 0.00807 4 R4 0.00250 -0.00015 0.00000 0.01449 5 R5 -0.04620 -0.07043 0.00000 0.02026 6 R6 -0.00001 0.00246 0.00029 0.02212 7 R7 0.62210 0.64750 0.00000 0.03951 8 R8 -0.00302 -0.00244 -0.00020 0.04552 9 R9 -0.00251 -0.00073 -0.00007 0.05127 10 R10 -0.04620 -0.07043 0.00000 0.05182 11 R11 -0.00251 -0.00073 0.00007 0.05934 12 R12 -0.00302 -0.00244 0.00008 0.06260 13 R13 0.04623 0.07706 0.00000 0.06382 14 R14 -0.00001 0.00246 0.00000 0.06394 15 R15 0.00250 -0.00015 -0.00029 0.06513 16 R16 0.00301 -0.00030 0.00000 0.06555 17 A1 0.11672 0.11123 0.00000 0.07819 18 A2 -0.02682 -0.01921 -0.00004 0.08039 19 A3 -0.01681 -0.01935 0.00015 0.08167 20 A4 -0.00074 -0.01989 0.00000 0.08323 21 A5 0.00840 0.00308 0.00000 0.08811 22 A6 -0.01600 -0.00731 0.00011 0.09682 23 A7 0.00002 -0.01076 -0.00052 0.11635 24 A8 -0.00652 0.00130 -0.00002 0.15223 25 A9 0.00655 0.01348 0.00000 0.15234 26 A10 -0.11706 -0.12110 0.00000 0.15659 27 A11 0.02669 0.02606 0.00000 0.19227 28 A12 0.01702 0.02121 -0.00051 0.22030 29 A13 0.00082 0.01416 -0.00007 0.36027 30 A14 -0.00805 -0.00711 0.00000 0.36030 31 A15 0.01605 0.00772 0.00000 0.36030 32 A16 -0.11706 -0.12110 -0.00009 0.36036 33 A17 -0.00805 -0.00711 0.00001 0.36058 34 A18 0.00082 0.01416 0.00000 0.36058 35 A19 0.01702 0.02121 0.00000 0.36058 36 A20 0.02669 0.02606 -0.00009 0.36091 37 A21 0.01605 0.00772 0.00000 0.36369 38 A22 0.00002 -0.01076 -0.00001 0.36371 39 A23 0.00655 0.01348 0.00000 0.39626 40 A24 -0.00652 0.00130 -0.00023 0.41188 41 A25 0.11672 0.11123 0.00000 0.41708 42 A26 0.00840 0.00308 0.00032 0.43964 43 A27 -0.00074 -0.01989 0.000001000.00000 44 A28 -0.01681 -0.01935 0.000001000.00000 45 A29 -0.02682 -0.01921 0.000001000.00000 46 A30 -0.01600 -0.00731 0.000001000.00000 47 D1 0.05815 0.07374 0.000001000.00000 48 D2 0.05684 0.05679 0.000001000.00000 49 D3 0.12742 0.11882 0.000001000.00000 50 D4 0.12611 0.10187 0.000001000.00000 51 D5 -0.01646 0.00944 0.000001000.00000 52 D6 -0.01777 -0.00751 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00203 0.00661 0.000001000.00000 55 D9 0.01666 0.01497 0.000001000.00000 56 D10 -0.01666 -0.01497 0.000001000.00000 57 D11 -0.01462 -0.00836 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00203 -0.00661 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01462 0.00836 0.000001000.00000 62 D16 0.05743 0.04113 0.000001000.00000 63 D17 0.12679 0.09703 0.000001000.00000 64 D18 -0.01697 -0.03335 0.000001000.00000 65 D19 0.05648 0.05598 0.000001000.00000 66 D20 0.12584 0.11188 0.000001000.00000 67 D21 -0.01792 -0.01850 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00187 0.00596 0.000001000.00000 70 D24 0.01663 0.01348 0.000001000.00000 71 D25 -0.01663 -0.01348 0.000001000.00000 72 D26 -0.01476 -0.00752 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00187 -0.00596 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01476 0.00752 0.000001000.00000 77 D31 -0.05743 -0.04113 0.000001000.00000 78 D32 -0.05648 -0.05598 0.000001000.00000 79 D33 0.01697 0.03335 0.000001000.00000 80 D34 0.01792 0.01850 0.000001000.00000 81 D35 -0.12679 -0.09703 0.000001000.00000 82 D36 -0.12584 -0.11188 0.000001000.00000 83 D37 -0.05815 -0.07374 0.000001000.00000 84 D38 0.01646 -0.00944 0.000001000.00000 85 D39 -0.12742 -0.11882 0.000001000.00000 86 D40 -0.05684 -0.05679 0.000001000.00000 87 D41 0.01777 0.00751 0.000001000.00000 88 D42 -0.12611 -0.10187 0.000001000.00000 RFO step: Lambda0=4.850452363D-08 Lambda=-1.53021061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274920 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63579 0.00026 0.00000 0.00109 0.00109 2.63688 R2 4.26269 0.00001 0.00000 -0.00917 -0.00917 4.25352 R3 2.05238 -0.00002 0.00000 0.00005 0.00005 2.05244 R4 2.05311 -0.00007 0.00000 -0.00010 -0.00010 2.05301 R5 2.63590 0.00002 0.00000 0.00002 0.00002 2.63593 R6 2.06087 -0.00001 0.00000 -0.00001 -0.00001 2.06086 R7 4.27005 -0.00012 0.00000 -0.00643 -0.00643 4.26362 R8 2.05243 -0.00003 0.00000 0.00003 0.00003 2.05246 R9 2.05325 -0.00007 0.00000 -0.00009 -0.00009 2.05316 R10 2.63590 0.00002 0.00000 0.00002 0.00002 2.63593 R11 2.05325 -0.00007 0.00000 -0.00009 -0.00009 2.05316 R12 2.05243 -0.00003 0.00000 0.00003 0.00003 2.05246 R13 2.63579 0.00026 0.00000 0.00109 0.00109 2.63688 R14 2.06087 -0.00001 0.00000 -0.00001 -0.00001 2.06086 R15 2.05311 -0.00007 0.00000 -0.00010 -0.00010 2.05301 R16 2.05238 -0.00002 0.00000 0.00005 0.00005 2.05244 A1 1.79171 0.00000 0.00000 0.00131 0.00131 1.79302 A2 2.09573 0.00007 0.00000 -0.00051 -0.00051 2.09523 A3 2.08678 -0.00009 0.00000 -0.00127 -0.00128 2.08550 A4 1.76785 -0.00015 0.00000 -0.00096 -0.00096 1.76689 A5 1.55569 0.00023 0.00000 0.00573 0.00573 1.56142 A6 2.00459 -0.00002 0.00000 -0.00097 -0.00098 2.00361 A7 2.14716 -0.00030 0.00000 -0.00216 -0.00216 2.14499 A8 2.04604 0.00014 0.00000 -0.00019 -0.00020 2.04584 A9 2.04589 0.00013 0.00000 0.00003 0.00002 2.04591 A10 1.79027 0.00004 0.00000 0.00087 0.00087 1.79114 A11 2.09561 0.00005 0.00000 0.00003 0.00003 2.09565 A12 2.08663 -0.00002 0.00000 -0.00040 -0.00040 2.08623 A13 1.76700 -0.00017 0.00000 -0.00052 -0.00052 1.76648 A14 1.55946 0.00002 0.00000 0.00124 0.00124 1.56070 A15 2.00428 0.00001 0.00000 -0.00038 -0.00038 2.00390 A16 1.79027 0.00004 0.00000 0.00087 0.00087 1.79114 A17 1.55946 0.00002 0.00000 0.00124 0.00124 1.56070 A18 1.76700 -0.00017 0.00000 -0.00052 -0.00052 1.76648 A19 2.08663 -0.00002 0.00000 -0.00040 -0.00040 2.08623 A20 2.09561 0.00005 0.00000 0.00003 0.00003 2.09565 A21 2.00428 0.00001 0.00000 -0.00038 -0.00038 2.00390 A22 2.14716 -0.00030 0.00000 -0.00216 -0.00216 2.14499 A23 2.04589 0.00013 0.00000 0.00003 0.00002 2.04591 A24 2.04604 0.00014 0.00000 -0.00019 -0.00020 2.04584 A25 1.79171 0.00000 0.00000 0.00131 0.00131 1.79302 A26 1.55569 0.00023 0.00000 0.00573 0.00573 1.56142 A27 1.76785 -0.00015 0.00000 -0.00096 -0.00096 1.76689 A28 2.08678 -0.00009 0.00000 -0.00127 -0.00128 2.08550 A29 2.09573 0.00007 0.00000 -0.00051 -0.00051 2.09523 A30 2.00459 -0.00002 0.00000 -0.00097 -0.00098 2.00361 D1 1.14604 0.00011 0.00000 -0.00104 -0.00103 1.14501 D2 -1.67168 0.00018 0.00000 0.00718 0.00718 -1.66450 D3 3.08718 -0.00004 0.00000 -0.00154 -0.00154 3.08565 D4 0.26946 0.00003 0.00000 0.00668 0.00668 0.27613 D5 -0.53456 -0.00014 0.00000 -0.00824 -0.00823 -0.54280 D6 2.93090 -0.00007 0.00000 -0.00002 -0.00002 2.93088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09710 0.00004 0.00000 -0.00028 -0.00028 -2.09738 D9 2.17562 0.00001 0.00000 -0.00043 -0.00043 2.17518 D10 -2.17562 -0.00001 0.00000 0.00043 0.00043 -2.17518 D11 2.01047 0.00002 0.00000 0.00015 0.00015 2.01062 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09710 -0.00004 0.00000 0.00028 0.00028 2.09738 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01047 -0.00002 0.00000 -0.00015 -0.00015 -2.01062 D16 -1.14533 -0.00013 0.00000 0.00125 0.00125 -1.14407 D17 -3.08434 0.00003 0.00000 0.00128 0.00127 -3.08307 D18 0.53884 -0.00009 0.00000 0.00313 0.00313 0.54197 D19 1.67242 -0.00020 0.00000 -0.00700 -0.00700 1.66542 D20 -0.26659 -0.00004 0.00000 -0.00698 -0.00698 -0.27357 D21 -2.92659 -0.00016 0.00000 -0.00513 -0.00513 -2.93172 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09773 -0.00001 0.00000 0.00000 0.00000 2.09773 D24 -2.17457 -0.00001 0.00000 -0.00017 -0.00017 -2.17473 D25 2.17457 0.00001 0.00000 0.00017 0.00017 2.17473 D26 -2.01089 0.00000 0.00000 0.00017 0.00017 -2.01072 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09773 0.00001 0.00000 0.00000 0.00000 -2.09773 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01089 0.00000 0.00000 -0.00017 -0.00017 2.01072 D31 1.14533 0.00013 0.00000 -0.00125 -0.00125 1.14407 D32 -1.67242 0.00020 0.00000 0.00700 0.00700 -1.66542 D33 -0.53884 0.00009 0.00000 -0.00313 -0.00313 -0.54197 D34 2.92659 0.00016 0.00000 0.00513 0.00513 2.93172 D35 3.08434 -0.00003 0.00000 -0.00128 -0.00127 3.08307 D36 0.26659 0.00004 0.00000 0.00698 0.00698 0.27357 D37 -1.14604 -0.00011 0.00000 0.00104 0.00103 -1.14501 D38 0.53456 0.00014 0.00000 0.00824 0.00823 0.54280 D39 -3.08718 0.00004 0.00000 0.00154 0.00154 -3.08565 D40 1.67168 -0.00018 0.00000 -0.00718 -0.00718 1.66450 D41 -2.93090 0.00007 0.00000 0.00002 0.00002 -2.93088 D42 -0.26946 -0.00003 0.00000 -0.00668 -0.00668 -0.27613 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.011218 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-7.619382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569077 2.522182 -0.258095 2 6 0 1.341873 1.360723 -0.287710 3 6 0 0.851221 0.135547 -0.739234 4 6 0 -0.729317 -0.357755 0.793426 5 6 0 -0.665799 0.734108 1.659146 6 6 0 -1.007716 2.030048 1.270934 7 1 0 0.981730 3.439670 0.151235 8 1 0 2.236241 1.340652 0.336006 9 1 0 -0.049465 0.627259 2.552474 10 1 0 -1.773058 2.177238 0.514056 11 1 0 -0.891548 2.855001 1.967768 12 1 0 -0.210544 2.664914 -1.001127 13 1 0 1.475792 -0.751745 -0.691611 14 1 0 0.090022 0.116295 -1.514255 15 1 0 -1.475142 -0.372209 0.003497 16 1 0 -0.400620 -1.337392 1.127960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395377 0.000000 3 C 2.450944 1.394873 0.000000 4 C 3.329498 2.900318 2.256212 0.000000 5 C 2.897920 2.865944 2.900318 1.394873 0.000000 6 C 2.250868 2.897920 3.329498 2.450944 1.395377 7 H 1.086103 2.155087 3.424500 4.214325 3.508307 8 H 2.128005 1.090559 2.127604 3.447949 3.246603 9 H 3.445667 3.246603 3.447949 2.127604 1.090559 10 H 2.490141 3.318482 3.553319 2.755655 2.149390 11 H 2.683032 3.508307 4.214325 3.424500 2.155087 12 H 1.086406 2.149390 2.755655 3.553319 3.318482 13 H 3.424714 2.154899 1.086114 2.687576 3.510018 14 H 2.756034 2.149453 1.086486 2.494279 3.320155 15 H 3.553134 3.320155 2.494279 1.086486 2.149453 16 H 4.213997 3.510018 2.687576 1.086114 2.154899 6 7 8 9 10 6 C 0.000000 7 H 2.683032 0.000000 8 H 3.445667 2.452309 0.000000 9 H 2.128005 3.839136 3.262838 0.000000 10 H 1.086406 3.051923 4.099520 3.086803 0.000000 11 H 1.086103 2.674098 3.839136 2.452309 1.830219 12 H 2.490141 1.830219 3.086803 4.099520 2.230485 13 H 4.213997 4.303771 2.452020 3.840853 4.537356 14 H 3.553134 3.822804 3.086871 4.101076 3.439854 15 H 2.756034 4.537452 4.101076 3.086871 2.617079 16 H 3.424714 5.068058 3.840853 2.452020 3.822707 11 12 13 14 15 11 H 0.000000 12 H 3.051923 0.000000 13 H 5.068058 3.822707 0.000000 14 H 4.537452 2.617079 1.830463 0.000000 15 H 3.822804 3.439854 3.055361 2.234266 0.000000 16 H 4.303771 4.537356 2.678571 3.055361 1.830463 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693926 1.025701 1.125434 2 6 0 -0.372614 0.180130 1.432972 3 6 0 -0.372614 -1.181019 1.128106 4 6 0 -0.372614 -1.181019 -1.128106 5 6 0 -0.372614 0.180130 -1.432972 6 6 0 0.693926 1.025701 -1.125434 7 1 0 0.623712 2.088672 1.337049 8 1 0 -1.338044 0.646910 1.631419 9 1 0 -1.338044 0.646910 -1.631419 10 1 0 1.705243 0.628948 -1.115242 11 1 0 0.623712 2.088672 -1.337049 12 1 0 1.705243 0.628948 1.115242 13 1 0 -1.249540 -1.786037 1.339286 14 1 0 0.566444 -1.727371 1.117133 15 1 0 0.566444 -1.727371 -1.117133 16 1 0 -1.249540 -1.786037 -1.339286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4081916 3.4897253 2.2413003 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9251225865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000352 Ang= 0.04 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492898644 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000188592 0.000172645 0.000060945 2 6 0.000062416 -0.000261179 0.000187757 3 6 0.000256345 0.000070752 -0.000296003 4 6 -0.000298645 -0.000102466 0.000242174 5 6 0.000259860 -0.000199555 -0.000003705 6 6 0.000001625 0.000232013 -0.000123510 7 1 -0.000063614 0.000002543 0.000057982 8 1 -0.000021722 -0.000003556 0.000025507 9 1 0.000024963 0.000011015 -0.000019764 10 1 -0.000072896 -0.000035949 -0.000012796 11 1 0.000053227 0.000039011 -0.000055319 12 1 -0.000002516 -0.000013982 -0.000081044 13 1 -0.000077111 -0.000029227 0.000062677 14 1 -0.000068242 0.000029845 0.000082095 15 1 0.000067727 0.000072282 -0.000049756 16 1 0.000067177 0.000015807 -0.000077241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298645 RMS 0.000124687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229431 RMS 0.000063294 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 --- -0.03108 0.00587 0.01126 0.01448 0.01868 Eigenvalues --- 0.02031 0.03968 0.04372 0.05122 0.05191 Eigenvalues --- 0.05989 0.06302 0.06386 0.06389 0.06397 Eigenvalues --- 0.06551 0.07825 0.08042 0.08157 0.08319 Eigenvalues --- 0.08799 0.09676 0.11342 0.15183 0.15196 Eigenvalues --- 0.15678 0.19227 0.21887 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36058 0.36058 0.36058 Eigenvalues --- 0.36089 0.36369 0.36371 0.39620 0.41165 Eigenvalues --- 0.41703 0.438791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.68637 -0.55935 0.13895 -0.13895 -0.11955 A25 A10 A16 D3 D39 1 -0.11955 0.10960 0.10960 -0.10416 0.10416 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04623 -0.08404 -0.00026 -0.03108 2 R2 -0.62068 0.68637 0.00000 0.00587 3 R3 0.00300 -0.00059 0.00004 0.01126 4 R4 0.00249 -0.00155 0.00000 0.01448 5 R5 -0.04619 0.06827 -0.00011 0.01868 6 R6 -0.00002 -0.00232 0.00000 0.02031 7 R7 0.62227 -0.55935 0.00000 0.03968 8 R8 -0.00302 0.00188 -0.00017 0.04372 9 R9 -0.00251 0.00039 -0.00001 0.05122 10 R10 -0.04619 0.06827 0.00000 0.05191 11 R11 -0.00251 0.00039 -0.00008 0.05989 12 R12 -0.00302 0.00188 -0.00008 0.06302 13 R13 0.04623 -0.08404 -0.00013 0.06386 14 R14 -0.00002 -0.00232 0.00000 0.06389 15 R15 0.00249 -0.00155 0.00000 0.06397 16 R16 0.00300 -0.00059 0.00000 0.06551 17 A1 0.11665 -0.11955 0.00000 0.07825 18 A2 -0.02693 0.02303 0.00000 0.08042 19 A3 -0.01741 0.02786 0.00004 0.08157 20 A4 -0.00070 0.02242 0.00000 0.08319 21 A5 0.00860 -0.03774 0.00000 0.08799 22 A6 -0.01616 0.01420 0.00005 0.09676 23 A7 0.00002 0.02211 -0.00030 0.11342 24 A8 -0.00646 0.00085 -0.00001 0.15183 25 A9 0.00651 -0.01218 0.00000 0.15196 26 A10 -0.11709 0.10960 0.00000 0.15678 27 A11 0.02671 -0.02587 0.00000 0.19227 28 A12 0.01718 -0.01516 -0.00013 0.21887 29 A13 0.00090 -0.01555 0.00000 0.36030 30 A14 -0.00810 -0.00185 0.00000 0.36030 31 A15 0.01610 -0.00369 0.00008 0.36030 32 A16 -0.11709 0.10960 0.00002 0.36035 33 A17 -0.00810 -0.00185 0.00001 0.36058 34 A18 0.00090 -0.01555 0.00000 0.36058 35 A19 0.01718 -0.01516 0.00000 0.36058 36 A20 0.02671 -0.02587 -0.00002 0.36089 37 A21 0.01610 -0.00369 0.00000 0.36369 38 A22 0.00002 0.02211 0.00000 0.36371 39 A23 0.00651 -0.01218 0.00000 0.39620 40 A24 -0.00646 0.00085 -0.00022 0.41165 41 A25 0.11665 -0.11955 0.00000 0.41703 42 A26 0.00860 -0.03774 0.00021 0.43879 43 A27 -0.00070 0.02242 0.000001000.00000 44 A28 -0.01741 0.02786 0.000001000.00000 45 A29 -0.02693 0.02303 0.000001000.00000 46 A30 -0.01616 0.01420 0.000001000.00000 47 D1 0.05837 -0.05819 0.000001000.00000 48 D2 0.05697 -0.09298 0.000001000.00000 49 D3 0.12751 -0.10416 0.000001000.00000 50 D4 0.12612 -0.13895 0.000001000.00000 51 D5 -0.01624 0.04962 0.000001000.00000 52 D6 -0.01763 0.01483 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00171 -0.00469 0.000001000.00000 55 D9 0.01646 -0.01296 0.000001000.00000 56 D10 -0.01646 0.01296 0.000001000.00000 57 D11 -0.01474 0.00827 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00171 0.00469 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01474 -0.00827 0.000001000.00000 62 D16 0.05743 -0.05536 0.000001000.00000 63 D17 0.12671 -0.10150 0.000001000.00000 64 D18 -0.01699 0.00339 0.000001000.00000 65 D19 0.05652 -0.01826 0.000001000.00000 66 D20 0.12580 -0.06440 0.000001000.00000 67 D21 -0.01790 0.04049 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00178 -0.00311 0.000001000.00000 70 D24 0.01658 -0.00855 0.000001000.00000 71 D25 -0.01658 0.00855 0.000001000.00000 72 D26 -0.01480 0.00544 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00178 0.00311 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01480 -0.00544 0.000001000.00000 77 D31 -0.05743 0.05536 0.000001000.00000 78 D32 -0.05652 0.01826 0.000001000.00000 79 D33 0.01699 -0.00339 0.000001000.00000 80 D34 0.01790 -0.04049 0.000001000.00000 81 D35 -0.12671 0.10150 0.000001000.00000 82 D36 -0.12580 0.06440 0.000001000.00000 83 D37 -0.05837 0.05819 0.000001000.00000 84 D38 0.01624 -0.04962 0.000001000.00000 85 D39 -0.12751 0.10416 0.000001000.00000 86 D40 -0.05697 0.09298 0.000001000.00000 87 D41 0.01763 -0.01483 0.000001000.00000 88 D42 -0.12612 0.13895 0.000001000.00000 RFO step: Lambda0=2.191642380D-06 Lambda=-3.04786242D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148309 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 7.73D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 0.00023 0.00000 -0.00036 -0.00036 2.63652 R2 4.25352 -0.00021 0.00000 0.00666 0.00666 4.26018 R3 2.05244 0.00000 0.00000 -0.00002 -0.00002 2.05242 R4 2.05301 0.00005 0.00000 0.00012 0.00012 2.05313 R5 2.63593 -0.00004 0.00000 0.00038 0.00038 2.63631 R6 2.06086 0.00000 0.00000 -0.00005 -0.00005 2.06080 R7 4.26362 0.00006 0.00000 -0.00388 -0.00388 4.25974 R8 2.05246 -0.00002 0.00000 -0.00004 -0.00004 2.05242 R9 2.05316 -0.00001 0.00000 -0.00003 -0.00003 2.05313 R10 2.63593 -0.00004 0.00000 0.00038 0.00038 2.63631 R11 2.05316 -0.00001 0.00000 -0.00003 -0.00003 2.05313 R12 2.05246 -0.00002 0.00000 -0.00004 -0.00004 2.05242 R13 2.63688 0.00023 0.00000 -0.00036 -0.00036 2.63652 R14 2.06086 0.00000 0.00000 -0.00005 -0.00005 2.06080 R15 2.05301 0.00005 0.00000 0.00012 0.00012 2.05313 R16 2.05244 0.00000 0.00000 -0.00002 -0.00002 2.05242 A1 1.79302 -0.00001 0.00000 -0.00186 -0.00186 1.79116 A2 2.09523 0.00005 0.00000 0.00057 0.00057 2.09579 A3 2.08550 -0.00004 0.00000 0.00018 0.00018 2.08568 A4 1.76689 -0.00010 0.00000 -0.00130 -0.00130 1.76559 A5 1.56142 0.00009 0.00000 0.00083 0.00083 1.56224 A6 2.00361 0.00000 0.00000 0.00040 0.00040 2.00401 A7 2.14499 -0.00008 0.00000 0.00004 0.00004 2.14503 A8 2.04584 0.00005 0.00000 0.00007 0.00007 2.04590 A9 2.04591 0.00004 0.00000 0.00001 0.00001 2.04593 A10 1.79114 -0.00004 0.00000 0.00012 0.00012 1.79126 A11 2.09565 0.00006 0.00000 0.00052 0.00052 2.09617 A12 2.08623 -0.00002 0.00000 -0.00025 -0.00025 2.08598 A13 1.76648 -0.00009 0.00000 -0.00110 -0.00110 1.76538 A14 1.56070 0.00000 0.00000 -0.00034 -0.00034 1.56036 A15 2.00390 0.00001 0.00000 0.00031 0.00031 2.00421 A16 1.79114 -0.00004 0.00000 0.00012 0.00012 1.79126 A17 1.56070 0.00000 0.00000 -0.00034 -0.00034 1.56036 A18 1.76648 -0.00009 0.00000 -0.00110 -0.00110 1.76538 A19 2.08623 -0.00002 0.00000 -0.00025 -0.00025 2.08598 A20 2.09565 0.00006 0.00000 0.00052 0.00052 2.09617 A21 2.00390 0.00001 0.00000 0.00031 0.00031 2.00421 A22 2.14499 -0.00008 0.00000 0.00004 0.00004 2.14503 A23 2.04591 0.00004 0.00000 0.00001 0.00001 2.04593 A24 2.04584 0.00005 0.00000 0.00007 0.00007 2.04590 A25 1.79302 -0.00001 0.00000 -0.00186 -0.00186 1.79116 A26 1.56142 0.00009 0.00000 0.00083 0.00083 1.56224 A27 1.76689 -0.00010 0.00000 -0.00130 -0.00130 1.76559 A28 2.08550 -0.00004 0.00000 0.00018 0.00018 2.08568 A29 2.09523 0.00005 0.00000 0.00057 0.00057 2.09579 A30 2.00361 0.00000 0.00000 0.00040 0.00040 2.00401 D1 1.14501 0.00010 0.00000 0.00133 0.00133 1.14634 D2 -1.66450 0.00007 0.00000 0.00091 0.00091 -1.66359 D3 3.08565 -0.00001 0.00000 -0.00134 -0.00134 3.08430 D4 0.27613 -0.00004 0.00000 -0.00176 -0.00176 0.27437 D5 -0.54280 0.00001 0.00000 0.00141 0.00141 -0.54139 D6 2.93088 -0.00002 0.00000 0.00099 0.00099 2.93187 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09738 0.00002 0.00000 -0.00017 -0.00017 -2.09756 D9 2.17518 0.00001 0.00000 -0.00065 -0.00065 2.17454 D10 -2.17518 -0.00001 0.00000 0.00065 0.00065 -2.17454 D11 2.01062 0.00001 0.00000 0.00048 0.00048 2.01109 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09738 -0.00002 0.00000 0.00017 0.00017 2.09756 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01062 -0.00001 0.00000 -0.00048 -0.00048 -2.01109 D16 -1.14407 -0.00008 0.00000 -0.00231 -0.00231 -1.14639 D17 -3.08307 0.00003 0.00000 -0.00127 -0.00127 -3.08434 D18 0.54197 -0.00011 0.00000 -0.00272 -0.00272 0.53925 D19 1.66542 -0.00005 0.00000 -0.00188 -0.00188 1.66354 D20 -0.27357 0.00006 0.00000 -0.00084 -0.00084 -0.27441 D21 -2.93172 -0.00008 0.00000 -0.00229 -0.00229 -2.93401 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09773 -0.00002 0.00000 -0.00033 -0.00033 2.09740 D24 -2.17473 -0.00002 0.00000 -0.00017 -0.00017 -2.17491 D25 2.17473 0.00002 0.00000 0.00017 0.00017 2.17491 D26 -2.01072 0.00000 0.00000 -0.00016 -0.00016 -2.01088 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09773 0.00002 0.00000 0.00033 0.00033 -2.09740 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01072 0.00000 0.00000 0.00016 0.00016 2.01088 D31 1.14407 0.00008 0.00000 0.00231 0.00231 1.14639 D32 -1.66542 0.00005 0.00000 0.00188 0.00188 -1.66354 D33 -0.54197 0.00011 0.00000 0.00272 0.00272 -0.53925 D34 2.93172 0.00008 0.00000 0.00229 0.00229 2.93401 D35 3.08307 -0.00003 0.00000 0.00127 0.00127 3.08434 D36 0.27357 -0.00006 0.00000 0.00084 0.00084 0.27441 D37 -1.14501 -0.00010 0.00000 -0.00133 -0.00133 -1.14634 D38 0.54280 -0.00001 0.00000 -0.00141 -0.00141 0.54139 D39 -3.08565 0.00001 0.00000 0.00134 0.00134 -3.08430 D40 1.66450 -0.00007 0.00000 -0.00091 -0.00091 1.66359 D41 -2.93088 0.00002 0.00000 -0.00099 -0.00099 -2.93187 D42 -0.27613 0.00004 0.00000 0.00176 0.00176 -0.27437 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004315 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-4.283548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570064 2.522610 -0.259533 2 6 0 1.341603 1.360490 -0.286861 3 6 0 0.850519 0.135308 -0.738523 4 6 0 -0.728580 -0.357545 0.792742 5 6 0 -0.664925 0.734232 1.658885 6 6 0 -1.009197 2.029706 1.271890 7 1 0 0.981922 3.439923 0.150961 8 1 0 2.234969 1.340013 0.338224 9 1 0 -0.047182 0.627730 2.551244 10 1 0 -1.775200 2.176371 0.515486 11 1 0 -0.891883 2.855090 1.968004 12 1 0 -0.208957 2.665211 -1.003312 13 1 0 1.474097 -0.752628 -0.690400 14 1 0 0.088967 0.116615 -1.513186 15 1 0 -1.474242 -0.371279 0.002671 16 1 0 -0.399228 -1.337312 1.126178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395185 0.000000 3 C 2.450979 1.395074 0.000000 4 C 3.330022 2.898766 2.254158 0.000000 5 C 2.898934 2.864311 2.898766 1.395074 0.000000 6 C 2.254390 2.898934 3.330022 2.450979 1.395185 7 H 1.086092 2.155250 3.424752 4.214079 3.508091 8 H 2.127853 1.090530 2.127769 3.445419 3.243532 9 H 3.445581 3.243532 3.445419 2.127769 1.090530 10 H 2.494153 3.320223 3.554276 2.755542 2.149380 11 H 2.685098 3.508091 4.214079 3.424752 2.155250 12 H 1.086470 2.149380 2.755542 3.554276 3.320223 13 H 3.424924 2.155380 1.086092 2.684695 3.507892 14 H 2.755342 2.149463 1.086468 2.492090 3.318408 15 H 3.552820 3.318408 2.492090 1.086468 2.149463 16 H 4.214109 3.507892 2.684695 1.086092 2.155380 6 7 8 9 10 6 C 0.000000 7 H 2.685098 0.000000 8 H 3.445581 2.452513 0.000000 9 H 2.127853 3.837817 3.257763 0.000000 10 H 1.086470 3.054695 4.100289 3.086850 0.000000 11 H 1.086092 2.674850 3.837817 2.452513 1.830496 12 H 2.494153 1.830496 3.086850 4.100289 2.235807 13 H 4.214109 4.304371 2.452782 3.837700 4.537745 14 H 3.552820 3.822451 3.087029 4.098703 3.439945 15 H 2.755342 4.536517 4.098703 3.087029 2.616118 16 H 3.424924 5.067603 3.837700 2.452782 3.822592 11 12 13 14 15 11 H 0.000000 12 H 3.054695 0.000000 13 H 5.067603 3.822592 0.000000 14 H 4.536517 2.616118 1.830613 0.000000 15 H 3.822451 3.439945 3.052618 2.231476 0.000000 16 H 4.304371 4.537745 2.674166 3.052618 1.830613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694547 1.025378 1.127195 2 6 0 -0.372938 0.180383 1.432156 3 6 0 -0.372938 -1.180925 1.127079 4 6 0 -0.372938 -1.180925 -1.127079 5 6 0 -0.372938 0.180383 -1.432156 6 6 0 0.694547 1.025378 -1.127195 7 1 0 0.624439 2.088620 1.337425 8 1 0 -1.338506 0.647537 1.628881 9 1 0 -1.338506 0.647537 -1.628881 10 1 0 1.705696 0.628000 -1.117903 11 1 0 0.624439 2.088620 -1.337425 12 1 0 1.705696 0.628000 1.117903 13 1 0 -1.249932 -1.786215 1.337083 14 1 0 0.566283 -1.726954 1.115738 15 1 0 0.566283 -1.726954 -1.115738 16 1 0 -1.249932 -1.786215 -1.337083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074432 3.4902099 2.2416488 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9267872441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492898930 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010278 0.000030033 -0.000051003 2 6 0.000066122 -0.000015775 0.000083649 3 6 0.000015679 -0.000013024 -0.000085791 4 6 -0.000077371 -0.000042066 0.000004440 5 6 0.000085670 -0.000009674 0.000064694 6 6 -0.000057932 0.000015160 -0.000004792 7 1 -0.000045124 -0.000011560 0.000034063 8 1 0.000007057 -0.000004817 0.000011731 9 1 0.000012771 -0.000003033 0.000006190 10 1 0.000036985 -0.000003232 -0.000060018 11 1 0.000035125 0.000013487 -0.000043755 12 1 -0.000055447 -0.000032081 0.000029614 13 1 -0.000033017 0.000005643 0.000024269 14 1 0.000039560 0.000036758 -0.000031552 15 1 -0.000040557 0.000011753 0.000046138 16 1 0.000020758 0.000022427 -0.000027877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085791 RMS 0.000039342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110523 RMS 0.000034146 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 --- -0.02674 0.00587 0.00749 0.01449 0.01470 Eigenvalues --- 0.02031 0.03967 0.04415 0.05133 0.05191 Eigenvalues --- 0.05963 0.06207 0.06386 0.06390 0.06555 Eigenvalues --- 0.06838 0.07829 0.08048 0.08317 0.08343 Eigenvalues --- 0.08795 0.09668 0.10882 0.15187 0.15198 Eigenvalues --- 0.15665 0.19220 0.21863 0.36028 0.36030 Eigenvalues --- 0.36030 0.36036 0.36058 0.36058 0.36058 Eigenvalues --- 0.36091 0.36369 0.36373 0.39618 0.41170 Eigenvalues --- 0.41702 0.438151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A10 1 0.63755 -0.57855 0.14424 -0.14424 0.11881 A16 D40 D2 D3 D39 1 0.11881 0.10955 -0.10955 -0.10800 0.10800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04622 -0.08550 -0.00009 -0.02674 2 R2 -0.62147 0.63755 0.00000 0.00587 3 R3 0.00301 -0.00170 0.00007 0.00749 4 R4 0.00250 -0.00089 0.00000 0.01449 5 R5 -0.04622 0.07162 -0.00004 0.01470 6 R6 0.00000 -0.00046 0.00000 0.02031 7 R7 0.62144 -0.57855 0.00000 0.03967 8 R8 -0.00301 0.00021 -0.00001 0.04415 9 R9 -0.00250 0.00066 0.00002 0.05133 10 R10 -0.04622 0.07162 0.00000 0.05191 11 R11 -0.00250 0.00066 -0.00001 0.05963 12 R12 -0.00301 0.00021 -0.00006 0.06207 13 R13 0.04622 -0.08550 0.00000 0.06386 14 R14 0.00000 -0.00046 0.00000 0.06390 15 R15 0.00250 -0.00089 0.00000 0.06555 16 R16 0.00301 -0.00170 0.00010 0.06838 17 A1 0.11686 -0.10419 0.00000 0.07829 18 A2 -0.02669 0.02521 0.00001 0.08048 19 A3 -0.01731 0.02926 0.00000 0.08317 20 A4 -0.00082 0.02191 -0.00009 0.08343 21 A5 0.00838 -0.06450 0.00000 0.08795 22 A6 -0.01611 0.01482 0.00000 0.09668 23 A7 -0.00001 0.00474 -0.00016 0.10882 24 A8 -0.00650 0.00971 -0.00001 0.15187 25 A9 0.00650 -0.00382 0.00000 0.15198 26 A10 -0.11685 0.11881 0.00000 0.15665 27 A11 0.02664 -0.03136 0.00000 0.19220 28 A12 0.01714 -0.02706 -0.00019 0.21863 29 A13 0.00086 -0.00597 0.00002 0.36028 30 A14 -0.00838 0.03097 0.00000 0.36030 31 A15 0.01605 -0.00982 0.00000 0.36030 32 A16 -0.11685 0.11881 0.00001 0.36036 33 A17 -0.00838 0.03097 0.00000 0.36058 34 A18 0.00086 -0.00597 0.00000 0.36058 35 A19 0.01714 -0.02706 0.00000 0.36058 36 A20 0.02664 -0.03136 -0.00004 0.36091 37 A21 0.01605 -0.00982 0.00000 0.36369 38 A22 -0.00001 0.00474 0.00002 0.36373 39 A23 0.00650 -0.00382 0.00000 0.39618 40 A24 -0.00650 0.00971 0.00001 0.41170 41 A25 0.11686 -0.10419 0.00000 0.41702 42 A26 0.00838 -0.06450 0.00004 0.43815 43 A27 -0.00082 0.02191 0.000001000.00000 44 A28 -0.01731 0.02926 0.000001000.00000 45 A29 -0.02669 0.02521 0.000001000.00000 46 A30 -0.01611 0.01482 0.000001000.00000 47 D1 0.05792 -0.07331 0.000001000.00000 48 D2 0.05678 -0.10955 0.000001000.00000 49 D3 0.12714 -0.10800 0.000001000.00000 50 D4 0.12599 -0.14424 0.000001000.00000 51 D5 -0.01660 0.05671 0.000001000.00000 52 D6 -0.01775 0.02047 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00167 -0.00126 0.000001000.00000 55 D9 0.01642 -0.00444 0.000001000.00000 56 D10 -0.01642 0.00444 0.000001000.00000 57 D11 -0.01475 0.00318 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00167 0.00126 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01475 -0.00318 0.000001000.00000 62 D16 0.05795 -0.03725 0.000001000.00000 63 D17 0.12718 -0.09934 0.000001000.00000 64 D18 -0.01661 0.06237 0.000001000.00000 65 D19 0.05679 0.00138 0.000001000.00000 66 D20 0.12602 -0.06070 0.000001000.00000 67 D21 -0.01777 0.10101 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00174 -0.00603 0.000001000.00000 70 D24 0.01645 -0.00996 0.000001000.00000 71 D25 -0.01645 0.00996 0.000001000.00000 72 D26 -0.01470 0.00393 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00174 0.00603 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01470 -0.00393 0.000001000.00000 77 D31 -0.05795 0.03725 0.000001000.00000 78 D32 -0.05679 -0.00138 0.000001000.00000 79 D33 0.01661 -0.06237 0.000001000.00000 80 D34 0.01777 -0.10101 0.000001000.00000 81 D35 -0.12718 0.09934 0.000001000.00000 82 D36 -0.12602 0.06070 0.000001000.00000 83 D37 -0.05792 0.07331 0.000001000.00000 84 D38 0.01660 -0.05671 0.000001000.00000 85 D39 -0.12714 0.10800 0.000001000.00000 86 D40 -0.05678 0.10955 0.000001000.00000 87 D41 0.01775 -0.02047 0.000001000.00000 88 D42 -0.12599 0.14424 0.000001000.00000 RFO step: Lambda0=3.272636442D-07 Lambda=-1.44023729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090624 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63652 0.00003 0.00000 -0.00039 -0.00039 2.63612 R2 4.26018 -0.00009 0.00000 0.00525 0.00525 4.26543 R3 2.05242 -0.00001 0.00000 -0.00009 -0.00009 2.05232 R4 2.05313 0.00001 0.00000 0.00003 0.00003 2.05316 R5 2.63631 0.00001 0.00000 0.00016 0.00016 2.63646 R6 2.06080 0.00001 0.00000 0.00003 0.00003 2.06083 R7 4.25974 0.00007 0.00000 0.00133 0.00133 4.26107 R8 2.05242 -0.00002 0.00000 -0.00012 -0.00012 2.05230 R9 2.05313 -0.00001 0.00000 -0.00004 -0.00004 2.05308 R10 2.63631 0.00001 0.00000 0.00016 0.00016 2.63646 R11 2.05313 -0.00001 0.00000 -0.00004 -0.00004 2.05308 R12 2.05242 -0.00002 0.00000 -0.00012 -0.00012 2.05230 R13 2.63652 0.00003 0.00000 -0.00039 -0.00039 2.63612 R14 2.06080 0.00001 0.00000 0.00003 0.00003 2.06083 R15 2.05313 0.00001 0.00000 0.00003 0.00003 2.05316 R16 2.05242 -0.00001 0.00000 -0.00009 -0.00009 2.05232 A1 1.79116 0.00003 0.00000 -0.00105 -0.00106 1.79010 A2 2.09579 0.00002 0.00000 0.00066 0.00065 2.09645 A3 2.08568 0.00000 0.00000 0.00041 0.00040 2.08608 A4 1.76559 -0.00007 0.00000 -0.00164 -0.00164 1.76395 A5 1.56224 -0.00002 0.00000 -0.00090 -0.00090 1.56135 A6 2.00401 0.00001 0.00000 0.00062 0.00061 2.00462 A7 2.14503 -0.00011 0.00000 -0.00043 -0.00043 2.14460 A8 2.04590 0.00005 0.00000 0.00028 0.00028 2.04619 A9 2.04593 0.00006 0.00000 0.00025 0.00025 2.04618 A10 1.79126 0.00000 0.00000 -0.00034 -0.00034 1.79092 A11 2.09617 0.00002 0.00000 0.00036 0.00036 2.09653 A12 2.08598 -0.00003 0.00000 -0.00035 -0.00035 2.08563 A13 1.76538 -0.00004 0.00000 -0.00099 -0.00099 1.76439 A14 1.56036 0.00005 0.00000 0.00077 0.00077 1.56113 A15 2.00421 0.00000 0.00000 0.00026 0.00026 2.00447 A16 1.79126 0.00000 0.00000 -0.00034 -0.00034 1.79092 A17 1.56036 0.00005 0.00000 0.00077 0.00077 1.56113 A18 1.76538 -0.00004 0.00000 -0.00099 -0.00099 1.76439 A19 2.08598 -0.00003 0.00000 -0.00035 -0.00035 2.08563 A20 2.09617 0.00002 0.00000 0.00036 0.00036 2.09653 A21 2.00421 0.00000 0.00000 0.00026 0.00026 2.00447 A22 2.14503 -0.00011 0.00000 -0.00043 -0.00043 2.14460 A23 2.04593 0.00006 0.00000 0.00025 0.00025 2.04618 A24 2.04590 0.00005 0.00000 0.00028 0.00028 2.04619 A25 1.79116 0.00003 0.00000 -0.00105 -0.00106 1.79010 A26 1.56224 -0.00002 0.00000 -0.00090 -0.00090 1.56135 A27 1.76559 -0.00007 0.00000 -0.00164 -0.00164 1.76395 A28 2.08568 0.00000 0.00000 0.00041 0.00040 2.08608 A29 2.09579 0.00002 0.00000 0.00066 0.00065 2.09645 A30 2.00401 0.00001 0.00000 0.00062 0.00061 2.00462 D1 1.14634 0.00004 0.00000 0.00153 0.00153 1.14787 D2 -1.66359 0.00003 0.00000 0.00113 0.00113 -1.66246 D3 3.08430 -0.00001 0.00000 -0.00095 -0.00095 3.08336 D4 0.27437 -0.00002 0.00000 -0.00135 -0.00135 0.27302 D5 -0.54139 0.00005 0.00000 0.00311 0.00311 -0.53828 D6 2.93187 0.00005 0.00000 0.00271 0.00271 2.93457 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09756 0.00001 0.00000 -0.00006 -0.00006 -2.09762 D9 2.17454 0.00001 0.00000 -0.00036 -0.00036 2.17417 D10 -2.17454 -0.00001 0.00000 0.00036 0.00036 -2.17417 D11 2.01109 0.00000 0.00000 0.00030 0.00030 2.01140 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09756 -0.00001 0.00000 0.00006 0.00006 2.09762 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01109 0.00000 0.00000 -0.00030 -0.00030 -2.01140 D16 -1.14639 -0.00003 0.00000 -0.00189 -0.00189 -1.14828 D17 -3.08434 0.00001 0.00000 -0.00058 -0.00058 -3.08492 D18 0.53925 0.00002 0.00000 -0.00128 -0.00128 0.53797 D19 1.66354 -0.00002 0.00000 -0.00148 -0.00148 1.66206 D20 -0.27441 0.00002 0.00000 -0.00017 -0.00017 -0.27458 D21 -2.93401 0.00003 0.00000 -0.00087 -0.00087 -2.93488 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09740 -0.00002 0.00000 -0.00020 -0.00020 2.09720 D24 -2.17491 -0.00001 0.00000 0.00014 0.00014 -2.17476 D25 2.17491 0.00001 0.00000 -0.00014 -0.00014 2.17476 D26 -2.01088 -0.00001 0.00000 -0.00035 -0.00035 -2.01123 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09740 0.00002 0.00000 0.00020 0.00020 -2.09720 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01088 0.00001 0.00000 0.00035 0.00035 2.01123 D31 1.14639 0.00003 0.00000 0.00189 0.00189 1.14828 D32 -1.66354 0.00002 0.00000 0.00148 0.00148 -1.66206 D33 -0.53925 -0.00002 0.00000 0.00128 0.00128 -0.53797 D34 2.93401 -0.00003 0.00000 0.00087 0.00087 2.93488 D35 3.08434 -0.00001 0.00000 0.00058 0.00058 3.08492 D36 0.27441 -0.00002 0.00000 0.00017 0.00017 0.27458 D37 -1.14634 -0.00004 0.00000 -0.00153 -0.00153 -1.14787 D38 0.54139 -0.00005 0.00000 -0.00311 -0.00311 0.53828 D39 -3.08430 0.00001 0.00000 0.00095 0.00095 -3.08336 D40 1.66359 -0.00003 0.00000 -0.00113 -0.00113 1.66246 D41 -2.93187 -0.00005 0.00000 -0.00271 -0.00271 -2.93457 D42 -0.27437 0.00002 0.00000 0.00135 0.00135 -0.27302 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003290 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-5.568834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570912 2.522687 -0.260678 2 6 0 1.341952 1.360448 -0.286377 3 6 0 0.850663 0.135542 -0.738818 4 6 0 -0.728929 -0.357465 0.792926 5 6 0 -0.664445 0.734232 1.659242 6 6 0 -1.010296 2.029176 1.272631 7 1 0 0.981432 3.440001 0.151020 8 1 0 2.234467 1.339627 0.339939 9 1 0 -0.045440 0.628045 2.550783 10 1 0 -1.775581 2.175471 0.515411 11 1 0 -0.891859 2.855328 1.967565 12 1 0 -0.208759 2.664492 -1.003948 13 1 0 1.473336 -0.752926 -0.690223 14 1 0 0.089577 0.117794 -1.513927 15 1 0 -1.475298 -0.370619 0.003544 16 1 0 -0.398982 -1.337296 1.125379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394977 0.000000 3 C 2.450579 1.395157 0.000000 4 C 3.330907 2.899081 2.254863 0.000000 5 C 2.900133 2.864124 2.899081 1.395157 0.000000 6 C 2.257168 2.900133 3.330907 2.450579 1.394977 7 H 1.086042 2.155418 3.424669 4.214039 3.507824 8 H 2.127860 1.090545 2.128015 3.444856 3.242029 9 H 3.445849 3.242029 3.444856 2.128015 1.090545 10 H 2.495777 3.320563 3.554090 2.754679 2.149452 11 H 2.686153 3.507824 4.214039 3.424669 2.155418 12 H 1.086483 2.149452 2.754679 3.554090 3.320563 13 H 3.424692 2.155622 1.086029 2.684417 3.507382 14 H 2.754238 2.149305 1.086445 2.493471 3.319269 15 H 3.553591 3.319269 2.493471 1.086445 2.149305 16 H 4.214417 3.507382 2.684417 1.086029 2.155622 6 7 8 9 10 6 C 0.000000 7 H 2.686153 0.000000 8 H 3.445849 2.453030 0.000000 9 H 2.127860 3.836721 3.254560 0.000000 10 H 1.086483 3.054985 4.099989 3.087176 0.000000 11 H 1.086042 2.674117 3.836721 2.453030 1.830825 12 H 2.495777 1.830825 3.087176 4.099989 2.236632 13 H 4.214417 4.304683 2.453433 3.836390 4.537017 14 H 3.553591 3.821585 3.087111 4.098836 3.439631 15 H 2.754238 4.536309 4.098836 3.087111 2.614336 16 H 3.424692 5.067295 3.836390 2.453433 3.821860 11 12 13 14 15 11 H 0.000000 12 H 3.054985 0.000000 13 H 5.067295 3.821860 0.000000 14 H 4.536309 2.614336 1.830692 0.000000 15 H 3.821585 3.439631 3.053181 2.233853 0.000000 16 H 4.304683 4.537017 2.672728 3.053181 1.830692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695221 1.024695 1.128584 2 6 0 -0.373314 0.180837 1.432062 3 6 0 -0.373314 -1.180656 1.127432 4 6 0 -0.373314 -1.180656 -1.127432 5 6 0 -0.373314 0.180837 -1.432062 6 6 0 0.695221 1.024695 -1.128584 7 1 0 0.625911 2.088284 1.337058 8 1 0 -1.338902 0.648617 1.627280 9 1 0 -1.338902 0.648617 -1.627280 10 1 0 1.705948 0.626233 -1.118316 11 1 0 0.625911 2.088284 -1.337058 12 1 0 1.705948 0.626233 1.118316 13 1 0 -1.250515 -1.785903 1.336364 14 1 0 0.566006 -1.726486 1.116926 15 1 0 0.566006 -1.726486 -1.116926 16 1 0 -1.250515 -1.785903 -1.336364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077936 3.4878070 2.2411669 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9076456745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000267 Ang= 0.03 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492899599 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000052145 -0.000006886 -0.000019214 2 6 -0.000000694 0.000088872 0.000057679 3 6 -0.000108852 -0.000089094 0.000053764 4 6 0.000076446 -0.000031261 -0.000125920 5 6 0.000027659 0.000097721 0.000030185 6 6 -0.000015212 -0.000027909 0.000046103 7 1 -0.000012844 0.000006582 -0.000008997 8 1 0.000006287 0.000006221 -0.000025984 9 1 -0.000026519 -0.000004018 0.000005828 10 1 0.000039236 -0.000005863 -0.000018123 11 1 -0.000010817 0.000007214 -0.000010963 12 1 -0.000014726 -0.000022705 0.000034204 13 1 0.000003593 -0.000006920 0.000004425 14 1 0.000024869 0.000008257 -0.000047178 15 1 -0.000046970 -0.000014165 0.000022485 16 1 0.000006398 -0.000006045 0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125920 RMS 0.000042316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087950 RMS 0.000020267 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 --- -0.03402 0.00587 0.01051 0.01451 0.01774 Eigenvalues --- 0.02031 0.03967 0.04504 0.05190 0.05201 Eigenvalues --- 0.05931 0.06192 0.06382 0.06384 0.06557 Eigenvalues --- 0.06794 0.07834 0.08052 0.08311 0.08315 Eigenvalues --- 0.08793 0.09663 0.10817 0.15189 0.15198 Eigenvalues --- 0.15654 0.19210 0.21859 0.36030 0.36030 Eigenvalues --- 0.36035 0.36042 0.36058 0.36058 0.36058 Eigenvalues --- 0.36092 0.36369 0.36375 0.39619 0.41199 Eigenvalues --- 0.41700 0.438151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 A1 1 0.62952 -0.57602 -0.12536 0.12536 -0.11075 A25 D3 D39 A10 A16 1 -0.11075 -0.11064 0.11064 0.10896 0.10896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04623 -0.09142 0.00008 -0.03402 2 R2 -0.62178 0.62952 0.00000 0.00587 3 R3 0.00302 -0.00250 -0.00001 0.01051 4 R4 0.00251 -0.00260 0.00000 0.01451 5 R5 -0.04624 0.08057 -0.00002 0.01774 6 R6 0.00001 -0.00155 0.00000 0.02031 7 R7 0.62106 -0.57602 0.00000 0.03967 8 R8 -0.00301 0.00063 0.00001 0.04504 9 R9 -0.00250 0.00319 0.00000 0.05190 10 R10 -0.04624 0.08057 0.00006 0.05201 11 R11 -0.00250 0.00319 -0.00004 0.05931 12 R12 -0.00301 0.00063 -0.00002 0.06192 13 R13 0.04623 -0.09142 0.00000 0.06382 14 R14 0.00001 -0.00155 0.00000 0.06384 15 R15 0.00251 -0.00260 0.00000 0.06557 16 R16 0.00302 -0.00250 0.00005 0.06794 17 A1 0.11694 -0.11075 0.00000 0.07834 18 A2 -0.02645 0.03358 0.00000 0.08052 19 A3 -0.01711 0.02899 -0.00004 0.08311 20 A4 -0.00094 0.00255 0.00000 0.08315 21 A5 0.00830 -0.06869 0.00000 0.08793 22 A6 -0.01602 0.01993 -0.00001 0.09663 23 A7 -0.00001 -0.00294 -0.00004 0.10817 24 A8 -0.00654 0.00921 -0.00001 0.15189 25 A9 0.00652 -0.00196 0.00000 0.15198 26 A10 -0.11674 0.10896 0.00000 0.15654 27 A11 0.02656 -0.02882 0.00000 0.19210 28 A12 0.01716 -0.03461 -0.00002 0.21859 29 A13 0.00087 -0.01372 0.00000 0.36030 30 A14 -0.00854 0.06036 0.00000 0.36030 31 A15 0.01604 -0.00955 0.00003 0.36035 32 A16 -0.11674 0.10896 -0.00001 0.36042 33 A17 -0.00854 0.06036 -0.00001 0.36058 34 A18 0.00087 -0.01372 0.00000 0.36058 35 A19 0.01716 -0.03461 0.00000 0.36058 36 A20 0.02656 -0.02882 0.00001 0.36092 37 A21 0.01604 -0.00955 0.00000 0.36369 38 A22 -0.00001 -0.00294 -0.00001 0.36375 39 A23 0.00652 -0.00196 0.00000 0.39619 40 A24 -0.00654 0.00921 0.00012 0.41199 41 A25 0.11694 -0.11075 0.00000 0.41700 42 A26 0.00830 -0.06869 0.00005 0.43815 43 A27 -0.00094 0.00255 0.000001000.00000 44 A28 -0.01711 0.02899 0.000001000.00000 45 A29 -0.02645 0.03358 0.000001000.00000 46 A30 -0.01602 0.01993 0.000001000.00000 47 D1 0.05780 -0.05106 0.000001000.00000 48 D2 0.05675 -0.06578 0.000001000.00000 49 D3 0.12703 -0.11064 0.000001000.00000 50 D4 0.12598 -0.12536 0.000001000.00000 51 D5 -0.01677 0.08795 0.000001000.00000 52 D6 -0.01781 0.07322 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00167 0.00058 0.000001000.00000 55 D9 0.01636 -0.00546 0.000001000.00000 56 D10 -0.01636 0.00546 0.000001000.00000 57 D11 -0.01469 0.00604 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00167 -0.00058 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01469 -0.00604 0.000001000.00000 62 D16 0.05822 -0.05801 0.000001000.00000 63 D17 0.12741 -0.10465 0.000001000.00000 64 D18 -0.01643 0.06834 0.000001000.00000 65 D19 0.05695 -0.04131 0.000001000.00000 66 D20 0.12614 -0.08795 0.000001000.00000 67 D21 -0.01770 0.08504 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00167 -0.00748 0.000001000.00000 70 D24 0.01633 -0.00556 0.000001000.00000 71 D25 -0.01633 0.00556 0.000001000.00000 72 D26 -0.01465 -0.00192 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00167 0.00748 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01465 0.00192 0.000001000.00000 77 D31 -0.05822 0.05801 0.000001000.00000 78 D32 -0.05695 0.04131 0.000001000.00000 79 D33 0.01643 -0.06834 0.000001000.00000 80 D34 0.01770 -0.08504 0.000001000.00000 81 D35 -0.12741 0.10465 0.000001000.00000 82 D36 -0.12614 0.08795 0.000001000.00000 83 D37 -0.05780 0.05106 0.000001000.00000 84 D38 0.01677 -0.08795 0.000001000.00000 85 D39 -0.12703 0.11064 0.000001000.00000 86 D40 -0.05675 0.06578 0.000001000.00000 87 D41 0.01781 -0.07322 0.000001000.00000 88 D42 -0.12598 0.12536 0.000001000.00000 RFO step: Lambda0=1.998673231D-07 Lambda=-2.52143024D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034837 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.75D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63612 -0.00003 0.00000 0.00018 0.00018 2.63631 R2 4.26543 -0.00001 0.00000 -0.00270 -0.00270 4.26273 R3 2.05232 0.00000 0.00000 0.00002 0.00002 2.05234 R4 2.05316 -0.00002 0.00000 -0.00003 -0.00003 2.05312 R5 2.63646 0.00009 0.00000 -0.00001 -0.00001 2.63645 R6 2.06083 -0.00001 0.00000 -0.00002 -0.00002 2.06081 R7 4.26107 -0.00007 0.00000 0.00035 0.00035 4.26143 R8 2.05230 0.00001 0.00000 0.00003 0.00003 2.05233 R9 2.05308 0.00002 0.00000 0.00004 0.00004 2.05312 R10 2.63646 0.00009 0.00000 -0.00001 -0.00001 2.63645 R11 2.05308 0.00002 0.00000 0.00004 0.00004 2.05312 R12 2.05230 0.00001 0.00000 0.00003 0.00003 2.05233 R13 2.63612 -0.00003 0.00000 0.00018 0.00018 2.63631 R14 2.06083 -0.00001 0.00000 -0.00002 -0.00002 2.06081 R15 2.05316 -0.00002 0.00000 -0.00003 -0.00003 2.05312 R16 2.05232 0.00000 0.00000 0.00002 0.00002 2.05234 A1 1.79010 0.00000 0.00000 0.00040 0.00040 1.79050 A2 2.09645 0.00001 0.00000 0.00001 0.00001 2.09646 A3 2.08608 0.00000 0.00000 -0.00022 -0.00022 2.08586 A4 1.76395 0.00000 0.00000 0.00025 0.00025 1.76420 A5 1.56135 -0.00002 0.00000 -0.00002 -0.00002 1.56133 A6 2.00462 0.00000 0.00000 -0.00010 -0.00010 2.00452 A7 2.14460 -0.00001 0.00000 -0.00003 -0.00003 2.14456 A8 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 A9 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A10 1.79092 0.00000 0.00000 -0.00018 -0.00018 1.79074 A11 2.09653 0.00000 0.00000 -0.00002 -0.00002 2.09651 A12 2.08563 -0.00001 0.00000 0.00002 0.00002 2.08564 A13 1.76439 0.00000 0.00000 0.00014 0.00014 1.76453 A14 1.56113 0.00003 0.00000 0.00016 0.00016 1.56128 A15 2.00447 0.00000 0.00000 -0.00005 -0.00005 2.00442 A16 1.79092 0.00000 0.00000 -0.00018 -0.00018 1.79074 A17 1.56113 0.00003 0.00000 0.00016 0.00016 1.56128 A18 1.76439 0.00000 0.00000 0.00014 0.00014 1.76453 A19 2.08563 -0.00001 0.00000 0.00002 0.00002 2.08564 A20 2.09653 0.00000 0.00000 -0.00002 -0.00002 2.09651 A21 2.00447 0.00000 0.00000 -0.00005 -0.00005 2.00442 A22 2.14460 -0.00001 0.00000 -0.00003 -0.00003 2.14456 A23 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A24 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 A25 1.79010 0.00000 0.00000 0.00040 0.00040 1.79050 A26 1.56135 -0.00002 0.00000 -0.00002 -0.00002 1.56133 A27 1.76395 0.00000 0.00000 0.00025 0.00025 1.76420 A28 2.08608 0.00000 0.00000 -0.00022 -0.00022 2.08586 A29 2.09645 0.00001 0.00000 0.00001 0.00001 2.09646 A30 2.00462 0.00000 0.00000 -0.00010 -0.00010 2.00452 D1 1.14787 0.00000 0.00000 -0.00008 -0.00008 1.14779 D2 -1.66246 -0.00001 0.00000 -0.00010 -0.00010 -1.66256 D3 3.08336 0.00001 0.00000 0.00052 0.00052 3.08388 D4 0.27302 0.00000 0.00000 0.00050 0.00050 0.27352 D5 -0.53828 0.00003 0.00000 -0.00023 -0.00023 -0.53851 D6 2.93457 0.00002 0.00000 -0.00025 -0.00025 2.93432 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09762 0.00001 0.00000 0.00018 0.00018 -2.09744 D9 2.17417 0.00001 0.00000 0.00027 0.00027 2.17444 D10 -2.17417 -0.00001 0.00000 -0.00027 -0.00027 -2.17444 D11 2.01140 0.00000 0.00000 -0.00009 -0.00009 2.01131 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09762 -0.00001 0.00000 -0.00018 -0.00018 2.09744 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01140 0.00000 0.00000 0.00009 0.00009 -2.01131 D16 -1.14828 0.00000 0.00000 0.00036 0.00036 -1.14791 D17 -3.08492 0.00000 0.00000 0.00032 0.00032 -3.08460 D18 0.53797 0.00003 0.00000 0.00045 0.00045 0.53842 D19 1.66206 0.00001 0.00000 0.00038 0.00038 1.66244 D20 -0.27458 0.00001 0.00000 0.00033 0.00033 -0.27425 D21 -2.93488 0.00004 0.00000 0.00046 0.00046 -2.93442 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09720 0.00000 0.00000 0.00004 0.00004 2.09723 D24 -2.17476 0.00000 0.00000 0.00003 0.00003 -2.17473 D25 2.17476 0.00000 0.00000 -0.00003 -0.00003 2.17473 D26 -2.01123 0.00000 0.00000 0.00000 0.00000 -2.01122 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09720 0.00000 0.00000 -0.00004 -0.00004 -2.09723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01123 0.00000 0.00000 0.00000 0.00000 2.01122 D31 1.14828 0.00000 0.00000 -0.00036 -0.00036 1.14791 D32 -1.66206 -0.00001 0.00000 -0.00038 -0.00038 -1.66244 D33 -0.53797 -0.00003 0.00000 -0.00045 -0.00045 -0.53842 D34 2.93488 -0.00004 0.00000 -0.00046 -0.00046 2.93442 D35 3.08492 0.00000 0.00000 -0.00032 -0.00032 3.08460 D36 0.27458 -0.00001 0.00000 -0.00033 -0.00033 0.27425 D37 -1.14787 0.00000 0.00000 0.00008 0.00008 -1.14779 D38 0.53828 -0.00003 0.00000 0.00023 0.00023 0.53851 D39 -3.08336 -0.00001 0.00000 -0.00052 -0.00052 -3.08388 D40 1.66246 0.00001 0.00000 0.00010 0.00010 1.66256 D41 -2.93457 -0.00002 0.00000 0.00025 0.00025 -2.93432 D42 -0.27302 0.00000 0.00000 -0.00050 -0.00050 -0.27352 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.614868D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2572 4.0385 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3952 1.5089 1.3161 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0905 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2549 1.5528 4.0385 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.086 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0864 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3952 1.5089 1.3161 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0864 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.086 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.395 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.086 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.5652 58.1984 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1175 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.5235 121.8227 109.9611 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0671 109.4171 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4585 103.0701 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8564 116.3095 107.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8763 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2378 119.6796 115.5066 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2374 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6121 111.3488 58.1984 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.1224 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.4977 109.9611 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0918 108.3445 109.4171 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.446 109.4122 103.0701 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.8476 107.7151 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6121 111.3488 58.1984 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.446 109.4122 103.0701 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0918 108.3445 109.4171 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.4977 109.9611 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.1224 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8476 107.7151 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.8763 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2374 115.5066 119.6796 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2378 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.5652 58.1984 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4585 103.0701 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0671 109.4171 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.5235 121.8227 109.9611 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.1175 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8564 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7682 84.8 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.2522 -94.1182 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6632 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.6429 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.8411 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.1386 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1847 -119.5367 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.5709 116.111 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5709 -116.111 -121.0626 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2445 124.3523 117.1773 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1847 119.5367 121.7602 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2445 -124.3523 -117.1773 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7914 -114.6688 -84.8 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7527 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.8234 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.229 64.2899 94.1182 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.7323 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.1562 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1605 121.7602 119.5367 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.6047 -121.0626 -116.111 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.6047 121.0626 116.111 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2348 -117.1773 -124.3523 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1605 -121.7602 -119.5367 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2348 117.1773 124.3523 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7914 114.6688 84.8 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.229 -64.2899 -94.1182 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.8234 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.1562 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.7527 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.7323 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7682 -84.8 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.8411 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6632 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.2522 94.1182 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.1386 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -15.6429 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570912 2.522687 -0.260678 2 6 0 1.341952 1.360448 -0.286377 3 6 0 0.850663 0.135542 -0.738818 4 6 0 -0.728929 -0.357465 0.792926 5 6 0 -0.664445 0.734232 1.659242 6 6 0 -1.010296 2.029176 1.272631 7 1 0 0.981432 3.440001 0.151020 8 1 0 2.234467 1.339627 0.339939 9 1 0 -0.045440 0.628045 2.550783 10 1 0 -1.775581 2.175471 0.515411 11 1 0 -0.891859 2.855328 1.967565 12 1 0 -0.208759 2.664492 -1.003948 13 1 0 1.473336 -0.752926 -0.690223 14 1 0 0.089577 0.117794 -1.513927 15 1 0 -1.475298 -0.370619 0.003544 16 1 0 -0.398982 -1.337296 1.125379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394977 0.000000 3 C 2.450579 1.395157 0.000000 4 C 3.330907 2.899081 2.254863 0.000000 5 C 2.900133 2.864124 2.899081 1.395157 0.000000 6 C 2.257168 2.900133 3.330907 2.450579 1.394977 7 H 1.086042 2.155418 3.424669 4.214039 3.507824 8 H 2.127860 1.090545 2.128015 3.444856 3.242029 9 H 3.445849 3.242029 3.444856 2.128015 1.090545 10 H 2.495777 3.320563 3.554090 2.754679 2.149452 11 H 2.686153 3.507824 4.214039 3.424669 2.155418 12 H 1.086483 2.149452 2.754679 3.554090 3.320563 13 H 3.424692 2.155622 1.086029 2.684417 3.507382 14 H 2.754238 2.149305 1.086445 2.493471 3.319269 15 H 3.553591 3.319269 2.493471 1.086445 2.149305 16 H 4.214417 3.507382 2.684417 1.086029 2.155622 6 7 8 9 10 6 C 0.000000 7 H 2.686153 0.000000 8 H 3.445849 2.453030 0.000000 9 H 2.127860 3.836721 3.254560 0.000000 10 H 1.086483 3.054985 4.099989 3.087176 0.000000 11 H 1.086042 2.674117 3.836721 2.453030 1.830825 12 H 2.495777 1.830825 3.087176 4.099989 2.236632 13 H 4.214417 4.304683 2.453433 3.836390 4.537017 14 H 3.553591 3.821585 3.087111 4.098836 3.439631 15 H 2.754238 4.536309 4.098836 3.087111 2.614336 16 H 3.424692 5.067295 3.836390 2.453433 3.821860 11 12 13 14 15 11 H 0.000000 12 H 3.054985 0.000000 13 H 5.067295 3.821860 0.000000 14 H 4.536309 2.614336 1.830692 0.000000 15 H 3.821585 3.439631 3.053181 2.233853 0.000000 16 H 4.304683 4.537017 2.672728 3.053181 1.830692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695221 1.024695 1.128584 2 6 0 -0.373314 0.180837 1.432062 3 6 0 -0.373314 -1.180656 1.127432 4 6 0 -0.373314 -1.180656 -1.127432 5 6 0 -0.373314 0.180837 -1.432062 6 6 0 0.695221 1.024695 -1.128584 7 1 0 0.625911 2.088284 1.337058 8 1 0 -1.338902 0.648617 1.627280 9 1 0 -1.338902 0.648617 -1.627280 10 1 0 1.705948 0.626233 -1.118316 11 1 0 0.625911 2.088284 -1.337058 12 1 0 1.705948 0.626233 1.118316 13 1 0 -1.250515 -1.785903 1.336364 14 1 0 0.566006 -1.726486 1.116926 15 1 0 0.566006 -1.726486 -1.116926 16 1 0 -1.250515 -1.785903 -1.336364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077936 3.4878070 2.2411669 ********************************************************************** 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 -- -10.18086 -10.18082 -10.18080 -10.18077 -10.17136 Alpha occ. eigenvalues -- -10.17127 -0.79725 -0.76193 -0.68533 -0.64340 Alpha occ. eigenvalues -- -0.56376 -0.52892 -0.47847 -0.45356 -0.43832 Alpha occ. eigenvalues -- -0.40458 -0.38168 -0.36632 -0.35827 -0.33956 Alpha occ. eigenvalues -- -0.33585 -0.22205 -0.21707 Alpha virt. eigenvalues -- 0.00073 0.00741 0.09643 0.11571 0.12810 Alpha virt. eigenvalues -- 0.13147 0.13928 0.17651 0.18757 0.18862 Alpha virt. eigenvalues -- 0.19425 0.23113 0.23350 0.27299 0.33320 Alpha virt. eigenvalues -- 0.36050 0.40867 0.50314 0.52146 0.55822 Alpha virt. eigenvalues -- 0.57277 0.57888 0.60089 0.63291 0.63955 Alpha virt. eigenvalues -- 0.66448 0.67487 0.69142 0.72054 0.72485 Alpha virt. eigenvalues -- 0.81028 0.81032 0.85729 0.87398 0.87399 Alpha virt. eigenvalues -- 0.90612 0.92069 0.95489 0.95506 0.97084 Alpha virt. eigenvalues -- 0.97688 0.99737 1.00955 1.08895 1.11810 Alpha virt. eigenvalues -- 1.15922 1.25767 1.34764 1.45745 1.67403 Alpha virt. eigenvalues -- 1.77607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074442 0.538193 -0.049776 -0.019622 -0.022323 0.107410 2 C 0.538193 4.799222 0.537620 -0.022433 -0.045235 -0.022323 3 C -0.049776 0.537620 5.074785 0.108091 -0.022433 -0.019622 4 C -0.019622 -0.022433 0.108091 5.074785 0.537620 -0.049776 5 C -0.022323 -0.045235 -0.022433 0.537620 4.799222 0.538193 6 C 0.107410 -0.022323 -0.019622 -0.049776 0.538193 5.074442 7 H 0.364781 -0.026524 0.005106 0.000178 0.000280 -0.006623 8 H -0.051063 0.379421 -0.051083 0.000260 -0.000920 0.000265 9 H 0.000265 -0.000920 0.000260 -0.051083 0.379421 -0.051063 10 H -0.011837 -0.001236 0.000934 -0.008023 -0.041015 0.375172 11 H -0.006623 0.000280 0.000178 0.005106 -0.026524 0.364781 12 H 0.375172 -0.041015 -0.008023 0.000934 -0.001236 -0.011837 13 H 0.005105 -0.026511 0.364768 -0.006695 0.000283 0.000179 14 H -0.008016 -0.041031 0.375168 -0.011960 -0.001234 0.000941 15 H 0.000941 -0.001234 -0.011960 0.375168 -0.041031 -0.008016 16 H 0.000179 0.000283 -0.006695 0.364768 -0.026511 0.005105 7 8 9 10 11 12 1 C 0.364781 -0.051063 0.000265 -0.011837 -0.006623 0.375172 2 C -0.026524 0.379421 -0.000920 -0.001236 0.000280 -0.041015 3 C 0.005106 -0.051083 0.000260 0.000934 0.000178 -0.008023 4 C 0.000178 0.000260 -0.051083 -0.008023 0.005106 0.000934 5 C 0.000280 -0.000920 0.379421 -0.041015 -0.026524 -0.001236 6 C -0.006623 0.000265 -0.051063 0.375172 0.364781 -0.011837 7 H 0.585553 -0.006786 0.000043 0.000695 -0.001339 -0.041677 8 H -0.006786 0.616138 -0.000241 -0.000038 0.000043 0.005330 9 H 0.000043 -0.000241 0.616138 0.005330 -0.006786 -0.000038 10 H 0.000695 -0.000038 0.005330 0.591900 -0.041677 -0.003596 11 H -0.001339 0.000043 -0.006786 -0.041677 0.585553 0.000695 12 H -0.041677 0.005330 -0.000038 -0.003596 0.000695 0.591900 13 H -0.000212 -0.006775 0.000043 -0.000007 -0.000001 0.000000 14 H 0.000000 0.005331 -0.000039 -0.000105 -0.000007 0.004600 15 H -0.000007 -0.000039 0.005331 0.004600 0.000000 -0.000105 16 H -0.000001 0.000043 -0.006775 0.000000 -0.000212 -0.000007 13 14 15 16 1 C 0.005105 -0.008016 0.000941 0.000179 2 C -0.026511 -0.041031 -0.001234 0.000283 3 C 0.364768 0.375168 -0.011960 -0.006695 4 C -0.006695 -0.011960 0.375168 0.364768 5 C 0.000283 -0.001234 -0.041031 -0.026511 6 C 0.000179 0.000941 -0.008016 0.005105 7 H -0.000212 0.000000 -0.000007 -0.000001 8 H -0.006775 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006775 10 H -0.000007 -0.000105 0.004600 0.000000 11 H -0.000001 -0.000007 0.000000 -0.000212 12 H 0.000000 0.004600 -0.000105 -0.000007 13 H 0.585547 -0.041659 0.000703 -0.001350 14 H -0.041659 0.591969 -0.003632 0.000703 15 H 0.000703 -0.003632 0.591969 -0.041659 16 H -0.001350 0.000703 -0.041659 0.585547 Mulliken charges: 1 1 C -0.297230 2 C -0.026557 3 C -0.297317 4 C -0.297317 5 C -0.026557 6 C -0.297230 7 H 0.126534 8 H 0.110114 9 H 0.110114 10 H 0.128904 11 H 0.126534 12 H 0.128904 13 H 0.126582 14 H 0.128970 15 H 0.128970 16 H 0.126582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041792 2 C 0.083557 3 C -0.041765 4 C -0.041765 5 C 0.083557 6 C -0.041792 Electronic spatial extent (au): = 613.6875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0620 Y= -0.0314 Z= 0.0000 Tot= 0.0695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7221 YY= -35.6491 ZZ= -42.7193 XY= 0.0470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3081 YY= 2.3811 ZZ= -4.6891 XY= 0.0470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0822 YYY= 1.3474 ZZZ= 0.0000 XYY= -0.3449 XXY= -1.2203 XXZ= 0.0000 XZZ= -2.3126 YZZ= 1.1182 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5295 YYYY= -279.4233 ZZZZ= -448.6316 XXXY= -45.1918 XXXZ= 0.0000 YYYX= -43.3734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5384 XXZZ= -88.4482 YYZZ= -113.8079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0475 N-N= 2.239076456745D+02 E-N=-9.906875483069D+02 KE= 2.330404495619D+02 Symmetry A' KE= 1.165170225192D+02 Symmetry A" KE= 1.165234270427D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G|C6H10|JAB213|14-Dec-20 15|0||# opt=qst2 freq b3lyp/6-31g geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.5709117728,2.5226868377,-0.2606781 127|C,1.3419518504,1.3604484509,-0.2863770401|C,0.8506633101,0.1355420 341,-0.7388175128|C,-0.7289293984,-0.3574649596,0.7929260784|C,-0.6644 449348,0.7342315521,1.6592418529|C,-1.0102955906,2.0291758937,1.272631 222|H,0.9814319547,3.4400007853,0.1510200145|H,2.2344668752,1.33962686 94,0.3399393218|H,-0.045440359,0.6280445701,2.5507834689|H,-1.77558086 77,2.1754709516,0.5154109797|H,-0.891859151,2.8553275266,1.9675652732| H,-0.2087593813,2.6644919166,-1.0039482558|H,1.4733361893,-0.752925920 7,-0.690223111|H,0.0895765091,0.1177940921,-1.5139273656|H,-1.47529804 09,-0.3706192142,0.0035439104|H,-0.3989824563,-1.3372956646,1.12537914 54||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.4928996|RMSD=9.191e-00 9|RMSF=4.232e-005|Dipole=-0.0192134,0.0011457,-0.0194449|Quadrupole=-0 .8444311,1.5349691,-0.690538,-0.8042808,2.4654815,0.7867251|PG=CS [X(C 6H10)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:21:41 2015. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5709117728,2.5226868377,-0.2606781127 C,0,1.3419518504,1.3604484509,-0.2863770401 C,0,0.8506633101,0.1355420341,-0.7388175128 C,0,-0.7289293984,-0.3574649596,0.7929260784 C,0,-0.6644449348,0.7342315521,1.6592418529 C,0,-1.0102955906,2.0291758937,1.272631222 H,0,0.9814319547,3.4400007853,0.1510200145 H,0,2.2344668752,1.3396268694,0.3399393218 H,0,-0.045440359,0.6280445701,2.5507834689 H,0,-1.7755808677,2.1754709516,0.5154109797 H,0,-0.891859151,2.8553275266,1.9675652732 H,0,-0.2087593813,2.6644919166,-1.0039482558 H,0,1.4733361893,-0.7529259207,-0.690223111 H,0,0.0895765091,0.1177940921,-1.5139273656 H,0,-1.4752980409,-0.3706192142,0.0035439104 H,0,-0.3989824563,-1.3372956646,1.1253791454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2572 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3952 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2549 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.086 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3952 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.395 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.5652 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1175 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.5235 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0671 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 89.4585 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.8564 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.8763 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.2378 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.2374 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.6121 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.1224 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.4977 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0918 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 89.446 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.8476 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.6121 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 89.446 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0918 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.4977 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 120.1224 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.8476 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.8763 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.2374 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.2378 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.5652 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 89.4585 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0671 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.5235 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 120.1175 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.8564 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.7682 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -95.2522 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6632 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 15.6429 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -30.8411 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 168.1386 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.5709 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5709 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2445 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1847 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2445 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -65.7914 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 30.8234 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 95.229 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -15.7323 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -168.1562 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1605 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.6047 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.6047 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2348 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1605 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.2348 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 65.7914 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -95.229 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -30.8234 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 168.1562 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.7527 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 15.7323 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -65.7682 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 30.8411 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6632 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 95.2522 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -168.1386 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -15.6429 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 0.570912 2.522687 -0.260678 2 6 0 1.341952 1.360448 -0.286377 3 6 0 0.850663 0.135542 -0.738818 4 6 0 -0.728929 -0.357465 0.792926 5 6 0 -0.664445 0.734232 1.659242 6 6 0 -1.010296 2.029176 1.272631 7 1 0 0.981432 3.440001 0.151020 8 1 0 2.234467 1.339627 0.339939 9 1 0 -0.045440 0.628045 2.550783 10 1 0 -1.775581 2.175471 0.515411 11 1 0 -0.891859 2.855328 1.967565 12 1 0 -0.208759 2.664492 -1.003948 13 1 0 1.473336 -0.752926 -0.690223 14 1 0 0.089577 0.117794 -1.513927 15 1 0 -1.475298 -0.370619 0.003544 16 1 0 -0.398982 -1.337296 1.125379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394977 0.000000 3 C 2.450579 1.395157 0.000000 4 C 3.330907 2.899081 2.254863 0.000000 5 C 2.900133 2.864124 2.899081 1.395157 0.000000 6 C 2.257168 2.900133 3.330907 2.450579 1.394977 7 H 1.086042 2.155418 3.424669 4.214039 3.507824 8 H 2.127860 1.090545 2.128015 3.444856 3.242029 9 H 3.445849 3.242029 3.444856 2.128015 1.090545 10 H 2.495777 3.320563 3.554090 2.754679 2.149452 11 H 2.686153 3.507824 4.214039 3.424669 2.155418 12 H 1.086483 2.149452 2.754679 3.554090 3.320563 13 H 3.424692 2.155622 1.086029 2.684417 3.507382 14 H 2.754238 2.149305 1.086445 2.493471 3.319269 15 H 3.553591 3.319269 2.493471 1.086445 2.149305 16 H 4.214417 3.507382 2.684417 1.086029 2.155622 6 7 8 9 10 6 C 0.000000 7 H 2.686153 0.000000 8 H 3.445849 2.453030 0.000000 9 H 2.127860 3.836721 3.254560 0.000000 10 H 1.086483 3.054985 4.099989 3.087176 0.000000 11 H 1.086042 2.674117 3.836721 2.453030 1.830825 12 H 2.495777 1.830825 3.087176 4.099989 2.236632 13 H 4.214417 4.304683 2.453433 3.836390 4.537017 14 H 3.553591 3.821585 3.087111 4.098836 3.439631 15 H 2.754238 4.536309 4.098836 3.087111 2.614336 16 H 3.424692 5.067295 3.836390 2.453433 3.821860 11 12 13 14 15 11 H 0.000000 12 H 3.054985 0.000000 13 H 5.067295 3.821860 0.000000 14 H 4.536309 2.614336 1.830692 0.000000 15 H 3.821585 3.439631 3.053181 2.233853 0.000000 16 H 4.304683 4.537017 2.672728 3.053181 1.830692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695221 1.024695 1.128584 2 6 0 -0.373314 0.180837 1.432062 3 6 0 -0.373314 -1.180656 1.127432 4 6 0 -0.373314 -1.180656 -1.127432 5 6 0 -0.373314 0.180837 -1.432062 6 6 0 0.695221 1.024695 -1.128584 7 1 0 0.625911 2.088284 1.337058 8 1 0 -1.338902 0.648617 1.627280 9 1 0 -1.338902 0.648617 -1.627280 10 1 0 1.705948 0.626233 -1.118316 11 1 0 0.625911 2.088284 -1.337058 12 1 0 1.705948 0.626233 1.118316 13 1 0 -1.250515 -1.785903 1.336364 14 1 0 0.566006 -1.726486 1.116926 15 1 0 0.566006 -1.726486 -1.116926 16 1 0 -1.250515 -1.785903 -1.336364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077936 3.4878070 2.2411669 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9076456745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat3_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492899599 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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. 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 symmetry-blocked form, NReq=5790914. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D+02 9.16D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.80D+01 1.09D+00. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.38D-01 1.03D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.12D-03 4.61D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.70D-06 1.93D-04. 16 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.63D-09 6.49D-06. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D-12 1.61D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 8.84D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 69.61 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 -- -10.18086 -10.18082 -10.18080 -10.18077 -10.17136 Alpha occ. eigenvalues -- -10.17127 -0.79725 -0.76193 -0.68533 -0.64340 Alpha occ. eigenvalues -- -0.56376 -0.52892 -0.47847 -0.45356 -0.43832 Alpha occ. eigenvalues -- -0.40458 -0.38168 -0.36632 -0.35827 -0.33956 Alpha occ. eigenvalues -- -0.33585 -0.22205 -0.21707 Alpha virt. eigenvalues -- 0.00073 0.00741 0.09643 0.11571 0.12810 Alpha virt. eigenvalues -- 0.13147 0.13928 0.17651 0.18757 0.18862 Alpha virt. eigenvalues -- 0.19425 0.23113 0.23350 0.27299 0.33320 Alpha virt. eigenvalues -- 0.36050 0.40867 0.50314 0.52146 0.55822 Alpha virt. eigenvalues -- 0.57277 0.57888 0.60089 0.63291 0.63955 Alpha virt. eigenvalues -- 0.66448 0.67487 0.69142 0.72054 0.72485 Alpha virt. eigenvalues -- 0.81028 0.81032 0.85729 0.87398 0.87399 Alpha virt. eigenvalues -- 0.90612 0.92069 0.95489 0.95506 0.97084 Alpha virt. eigenvalues -- 0.97688 0.99737 1.00955 1.08895 1.11810 Alpha virt. eigenvalues -- 1.15922 1.25767 1.34764 1.45745 1.67403 Alpha virt. eigenvalues -- 1.77607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074443 0.538193 -0.049776 -0.019622 -0.022323 0.107410 2 C 0.538193 4.799222 0.537620 -0.022433 -0.045235 -0.022323 3 C -0.049776 0.537620 5.074785 0.108091 -0.022433 -0.019622 4 C -0.019622 -0.022433 0.108091 5.074785 0.537620 -0.049776 5 C -0.022323 -0.045235 -0.022433 0.537620 4.799222 0.538193 6 C 0.107410 -0.022323 -0.019622 -0.049776 0.538193 5.074443 7 H 0.364781 -0.026524 0.005106 0.000178 0.000280 -0.006623 8 H -0.051063 0.379421 -0.051083 0.000260 -0.000920 0.000265 9 H 0.000265 -0.000920 0.000260 -0.051083 0.379421 -0.051063 10 H -0.011837 -0.001236 0.000934 -0.008023 -0.041015 0.375172 11 H -0.006623 0.000280 0.000178 0.005106 -0.026524 0.364781 12 H 0.375172 -0.041015 -0.008023 0.000934 -0.001236 -0.011837 13 H 0.005105 -0.026511 0.364768 -0.006695 0.000283 0.000179 14 H -0.008016 -0.041031 0.375168 -0.011960 -0.001234 0.000941 15 H 0.000941 -0.001234 -0.011960 0.375168 -0.041031 -0.008016 16 H 0.000179 0.000283 -0.006695 0.364768 -0.026511 0.005105 7 8 9 10 11 12 1 C 0.364781 -0.051063 0.000265 -0.011837 -0.006623 0.375172 2 C -0.026524 0.379421 -0.000920 -0.001236 0.000280 -0.041015 3 C 0.005106 -0.051083 0.000260 0.000934 0.000178 -0.008023 4 C 0.000178 0.000260 -0.051083 -0.008023 0.005106 0.000934 5 C 0.000280 -0.000920 0.379421 -0.041015 -0.026524 -0.001236 6 C -0.006623 0.000265 -0.051063 0.375172 0.364781 -0.011837 7 H 0.585553 -0.006786 0.000043 0.000695 -0.001339 -0.041677 8 H -0.006786 0.616138 -0.000241 -0.000038 0.000043 0.005330 9 H 0.000043 -0.000241 0.616138 0.005330 -0.006786 -0.000038 10 H 0.000695 -0.000038 0.005330 0.591900 -0.041677 -0.003596 11 H -0.001339 0.000043 -0.006786 -0.041677 0.585553 0.000695 12 H -0.041677 0.005330 -0.000038 -0.003596 0.000695 0.591900 13 H -0.000212 -0.006775 0.000043 -0.000007 -0.000001 0.000000 14 H 0.000000 0.005331 -0.000039 -0.000105 -0.000007 0.004600 15 H -0.000007 -0.000039 0.005331 0.004600 0.000000 -0.000105 16 H -0.000001 0.000043 -0.006775 0.000000 -0.000212 -0.000007 13 14 15 16 1 C 0.005105 -0.008016 0.000941 0.000179 2 C -0.026511 -0.041031 -0.001234 0.000283 3 C 0.364768 0.375168 -0.011960 -0.006695 4 C -0.006695 -0.011960 0.375168 0.364768 5 C 0.000283 -0.001234 -0.041031 -0.026511 6 C 0.000179 0.000941 -0.008016 0.005105 7 H -0.000212 0.000000 -0.000007 -0.000001 8 H -0.006775 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006775 10 H -0.000007 -0.000105 0.004600 0.000000 11 H -0.000001 -0.000007 0.000000 -0.000212 12 H 0.000000 0.004600 -0.000105 -0.000007 13 H 0.585547 -0.041659 0.000703 -0.001350 14 H -0.041659 0.591969 -0.003632 0.000703 15 H 0.000703 -0.003632 0.591969 -0.041659 16 H -0.001350 0.000703 -0.041659 0.585547 Mulliken charges: 1 1 C -0.297230 2 C -0.026557 3 C -0.297317 4 C -0.297317 5 C -0.026557 6 C -0.297230 7 H 0.126534 8 H 0.110114 9 H 0.110114 10 H 0.128904 11 H 0.126534 12 H 0.128904 13 H 0.126582 14 H 0.128970 15 H 0.128970 16 H 0.126582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041793 2 C 0.083557 3 C -0.041765 4 C -0.041765 5 C 0.083557 6 C -0.041793 APT charges: 1 1 C 0.060812 2 C -0.111300 3 C 0.061084 4 C 0.061084 5 C -0.111300 6 C 0.060812 7 H -0.002009 8 H 0.006793 9 H 0.006793 10 H -0.006572 11 H -0.002009 12 H -0.006572 13 H -0.002143 14 H -0.006664 15 H -0.006664 16 H -0.002143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052231 2 C -0.104507 3 C 0.052276 4 C 0.052276 5 C -0.104507 6 C 0.052231 Electronic spatial extent (au): = 613.6875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0620 Y= -0.0314 Z= 0.0000 Tot= 0.0695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7221 YY= -35.6491 ZZ= -42.7193 XY= 0.0470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3081 YY= 2.3811 ZZ= -4.6891 XY= 0.0470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0822 YYY= 1.3474 ZZZ= 0.0000 XYY= -0.3449 XXY= -1.2203 XXZ= 0.0000 XZZ= -2.3126 YZZ= 1.1182 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5295 YYYY= -279.4233 ZZZZ= -448.6316 XXXY= -45.1918 XXXZ= 0.0000 YYYX= -43.3734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5384 XXZZ= -88.4482 YYZZ= -113.8079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0475 N-N= 2.239076456745D+02 E-N=-9.906875482976D+02 KE= 2.330404495802D+02 Symmetry A' KE= 1.165170225375D+02 Symmetry A" KE= 1.165234270428D+02 Exact polarizability: 59.853 10.495 76.397 0.000 0.000 72.594 Approx polarizability: 90.773 24.846 129.886 0.000 0.000 121.159 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -505.2994 -11.9611 -7.7446 -0.0008 0.0002 0.0006 Low frequencies --- 4.8644 134.7381 259.7241 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6902060 0.9191435 4.5586019 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 -- -505.2993 134.7374 259.7241 Red. masses -- 9.0101 2.2832 6.7601 Frc consts -- 1.3554 0.0244 0.2687 IR Inten -- 1.3259 0.0000 0.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.42 0.13 -0.11 -0.01 0.01 0.00 0.34 2 6 0.02 0.05 0.00 0.02 0.04 0.00 -0.02 0.01 0.16 3 6 0.00 -0.03 -0.42 -0.16 0.03 0.01 0.00 -0.01 0.34 4 6 0.00 -0.03 0.42 0.16 -0.03 0.01 0.00 -0.01 -0.34 5 6 0.02 0.05 0.00 -0.02 -0.04 0.00 -0.02 0.01 -0.16 6 6 -0.02 -0.02 -0.42 -0.13 0.11 -0.01 0.01 0.00 -0.34 7 1 -0.01 0.01 0.22 0.31 -0.11 0.04 0.02 0.01 0.28 8 1 0.00 0.00 0.00 0.08 0.17 0.00 -0.01 0.00 0.21 9 1 0.00 0.00 0.00 -0.08 -0.17 0.00 -0.01 0.00 -0.21 10 1 -0.04 -0.02 0.13 -0.06 0.27 -0.11 0.00 -0.02 -0.13 11 1 -0.01 0.01 -0.22 -0.31 0.11 0.04 0.02 0.01 -0.28 12 1 -0.04 -0.02 -0.13 0.06 -0.27 -0.11 0.00 -0.02 0.13 13 1 0.02 0.00 -0.22 -0.28 0.18 -0.04 0.00 -0.02 0.28 14 1 0.01 -0.04 0.13 -0.25 -0.12 0.11 0.01 0.01 0.13 15 1 0.01 -0.04 -0.13 0.25 0.12 0.11 0.01 0.01 -0.13 16 1 0.02 0.00 0.22 0.28 -0.18 -0.04 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 330.6379 378.5647 399.8383 Red. masses -- 4.3829 2.0375 2.0575 Frc consts -- 0.2823 0.1720 0.1938 IR Inten -- 0.0002 3.8516 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.12 0.20 -0.08 0.03 -0.07 -0.03 0.04 -0.05 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 0.08 -0.04 0.17 3 6 0.03 0.16 -0.20 -0.07 0.04 -0.08 -0.05 0.00 -0.05 4 6 -0.03 -0.16 -0.20 0.07 -0.04 -0.08 -0.05 0.00 0.05 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 0.08 -0.04 -0.17 6 6 -0.11 -0.12 0.20 0.08 -0.03 -0.07 -0.03 0.04 0.05 7 1 0.11 0.12 0.25 -0.04 0.02 -0.01 -0.06 0.02 0.07 8 1 0.07 0.14 -0.01 0.06 -0.03 0.53 0.14 -0.07 0.54 9 1 -0.07 -0.14 -0.01 -0.06 0.03 0.53 0.14 -0.07 -0.54 10 1 -0.11 -0.12 0.22 0.08 -0.04 -0.27 0.00 0.13 0.20 11 1 -0.11 -0.12 0.25 0.04 -0.02 -0.01 -0.06 0.02 -0.07 12 1 0.11 0.12 0.22 -0.08 0.04 -0.27 0.00 0.13 -0.20 13 1 0.02 0.16 -0.25 -0.04 0.02 -0.01 -0.05 0.04 0.07 14 1 0.03 0.16 -0.21 -0.08 0.03 -0.27 -0.10 -0.08 -0.20 15 1 -0.03 -0.16 -0.21 0.08 -0.03 -0.27 -0.10 -0.08 0.20 16 1 -0.02 -0.16 -0.25 0.04 -0.02 -0.01 -0.05 0.04 -0.07 7 8 9 A" A' A' Frequencies -- 418.3178 445.1239 750.5579 Red. masses -- 1.7397 1.8191 1.3877 Frc consts -- 0.1794 0.2124 0.4606 IR Inten -- 3.5542 0.1392 0.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.01 0.01 0.10 0.02 0.00 0.03 0.00 2 6 0.11 -0.05 -0.01 0.09 -0.05 -0.08 0.00 0.00 -0.12 3 6 -0.07 -0.06 0.01 -0.07 -0.07 0.02 -0.02 -0.02 0.00 4 6 0.07 0.06 0.01 -0.07 -0.07 -0.02 -0.02 -0.02 0.00 5 6 -0.11 0.05 -0.01 0.09 -0.05 0.08 0.00 0.00 0.12 6 6 0.00 -0.10 0.01 0.01 0.10 -0.02 0.00 0.03 0.00 7 1 -0.27 0.09 -0.03 -0.26 0.08 0.00 0.12 -0.04 0.39 8 1 0.10 -0.05 -0.05 0.07 -0.03 -0.20 0.05 -0.03 0.21 9 1 -0.10 0.05 -0.05 0.07 -0.03 0.20 0.05 -0.03 -0.21 10 1 -0.11 -0.36 0.06 0.11 0.34 -0.08 -0.04 -0.05 0.21 11 1 0.27 -0.09 -0.03 -0.26 0.08 0.00 0.12 -0.04 -0.39 12 1 0.11 0.36 0.06 0.11 0.34 0.08 -0.04 -0.05 -0.21 13 1 -0.24 0.16 -0.03 -0.23 0.15 0.00 0.10 -0.07 0.39 14 1 -0.22 -0.31 0.06 -0.20 -0.30 0.08 0.02 0.06 -0.21 15 1 0.22 0.31 0.06 -0.20 -0.30 -0.08 0.02 0.06 0.21 16 1 0.24 -0.16 -0.03 -0.23 0.15 0.00 0.10 -0.07 -0.39 10 11 12 A" A' A' Frequencies -- 773.8426 786.8550 844.1486 Red. masses -- 1.4175 1.0928 1.0963 Frc consts -- 0.5001 0.3986 0.4603 IR Inten -- 37.0423 1.8949 14.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.03 0.02 -0.02 -0.03 -0.01 0.00 2 6 0.01 0.00 0.12 0.00 0.00 0.00 0.02 0.04 0.00 3 6 0.03 0.02 -0.03 0.04 -0.01 0.02 0.01 -0.03 0.00 4 6 -0.03 -0.02 -0.03 0.04 -0.01 -0.02 0.01 -0.03 0.00 5 6 -0.01 0.00 0.12 0.00 0.00 0.00 0.02 0.04 0.00 6 6 -0.01 0.03 -0.03 -0.03 0.02 0.02 -0.03 -0.01 0.00 7 1 -0.05 0.04 -0.41 0.19 -0.03 0.30 0.02 0.05 -0.37 8 1 -0.06 0.03 -0.30 -0.02 -0.04 0.00 0.02 0.05 0.00 9 1 0.06 -0.03 -0.30 -0.02 -0.04 0.00 0.02 0.05 0.00 10 1 -0.02 -0.01 0.15 -0.09 -0.13 0.30 -0.05 -0.05 0.32 11 1 0.05 -0.04 -0.41 0.19 -0.03 -0.30 0.02 0.05 0.37 12 1 0.02 0.01 0.15 -0.09 -0.13 -0.30 -0.05 -0.05 -0.32 13 1 -0.06 0.02 -0.41 -0.14 0.13 -0.31 0.03 0.05 0.37 14 1 0.01 -0.02 0.14 -0.05 -0.16 0.30 -0.01 -0.07 0.31 15 1 -0.01 0.02 0.14 -0.05 -0.16 -0.30 -0.01 -0.07 -0.31 16 1 0.06 -0.02 -0.41 -0.14 0.13 0.31 0.03 0.05 -0.37 13 14 15 A" A" A' Frequencies -- 856.3754 975.2481 991.2402 Red. masses -- 1.1408 1.1010 1.2531 Frc consts -- 0.4929 0.6169 0.7254 IR Inten -- 0.0008 0.0005 3.6488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 -0.03 0.03 0.01 0.00 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.08 3 6 0.05 0.00 0.01 0.04 0.00 -0.01 -0.01 -0.02 -0.04 4 6 -0.05 0.00 0.01 -0.04 0.00 -0.01 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 6 6 0.04 -0.04 -0.01 0.03 -0.03 0.01 0.00 0.02 0.05 7 1 0.15 -0.01 0.32 0.25 0.08 -0.17 0.06 -0.04 0.34 8 1 -0.03 -0.07 0.00 -0.10 -0.20 0.00 -0.06 0.03 -0.25 9 1 0.03 0.07 0.00 0.10 0.20 0.00 -0.06 0.03 0.25 10 1 0.09 0.08 -0.32 0.14 0.27 0.17 0.00 -0.02 -0.30 11 1 -0.15 0.01 0.32 -0.25 -0.08 -0.17 0.06 -0.04 -0.34 12 1 -0.09 -0.08 -0.32 -0.14 -0.27 0.17 0.00 -0.02 0.30 13 1 -0.10 0.11 -0.33 -0.09 0.25 0.17 0.07 -0.02 0.34 14 1 -0.01 -0.12 0.32 -0.12 -0.28 -0.17 0.02 0.01 0.30 15 1 0.01 0.12 0.32 0.12 0.28 -0.17 0.02 0.01 -0.30 16 1 0.10 -0.11 -0.33 0.09 -0.25 0.17 0.07 -0.02 -0.34 16 17 18 A' A" A" Frequencies -- 1003.7069 1028.9304 1029.6163 Red. masses -- 1.0965 1.3337 1.3251 Frc consts -- 0.6508 0.8319 0.8277 IR Inten -- 0.2903 1.4294 1.0714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.02 0.02 0.10 0.02 0.03 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.02 0.02 -0.04 3 6 0.04 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.03 0.10 4 6 0.04 0.00 0.01 0.01 0.04 0.00 0.00 0.03 0.10 5 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.02 -0.02 -0.04 6 6 -0.03 0.04 -0.01 -0.02 -0.02 0.10 -0.02 -0.03 -0.01 7 1 0.24 0.08 -0.13 0.06 0.13 -0.48 0.07 0.03 0.01 8 1 -0.11 -0.24 0.00 0.00 -0.01 0.11 0.01 0.00 0.11 9 1 -0.11 -0.24 0.00 0.00 0.01 0.11 -0.01 0.00 0.11 10 1 -0.13 -0.25 -0.23 0.00 -0.01 -0.47 -0.01 0.01 0.08 11 1 0.24 0.08 0.13 -0.06 -0.13 -0.48 -0.07 -0.03 0.01 12 1 -0.13 -0.25 0.23 0.00 0.01 -0.47 0.01 -0.01 0.08 13 1 -0.09 0.24 0.13 0.02 -0.08 -0.01 -0.06 -0.12 -0.48 14 1 -0.12 -0.26 -0.23 0.02 0.00 0.05 -0.01 0.00 -0.46 15 1 -0.12 -0.26 0.23 -0.02 0.00 0.05 0.01 0.00 -0.46 16 1 -0.09 0.24 -0.13 -0.02 0.08 -0.01 0.06 0.12 -0.48 19 20 21 A' A" A" Frequencies -- 1047.4729 1048.1354 1081.8364 Red. masses -- 1.4226 1.3261 1.4508 Frc consts -- 0.9196 0.8583 1.0004 IR Inten -- 0.1013 52.8877 8.1037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 -0.01 -0.07 0.01 -0.04 -0.08 0.04 2 6 0.00 0.00 -0.06 -0.01 0.00 -0.07 0.01 -0.01 0.00 3 6 0.05 0.07 -0.01 0.05 0.05 0.01 0.04 0.08 0.04 4 6 0.05 0.07 0.01 -0.05 -0.05 0.01 -0.04 -0.08 0.04 5 6 0.00 0.00 0.06 0.01 0.00 -0.07 -0.01 0.01 0.00 6 6 -0.03 -0.08 0.01 0.01 0.07 0.01 0.04 0.08 0.04 7 1 -0.28 -0.12 0.09 -0.21 -0.06 -0.15 -0.26 -0.11 0.05 8 1 0.07 -0.03 0.36 0.09 -0.04 0.49 -0.02 0.01 -0.26 9 1 0.07 -0.03 -0.36 -0.09 0.04 0.49 0.02 -0.01 -0.26 10 1 0.04 0.07 -0.25 -0.04 -0.05 0.21 -0.01 -0.10 -0.33 11 1 -0.28 -0.12 -0.09 0.21 0.06 -0.15 0.26 0.11 0.05 12 1 0.04 0.07 0.25 0.04 0.05 0.21 0.01 0.10 -0.33 13 1 -0.08 0.30 0.09 -0.09 0.20 -0.15 -0.08 0.27 0.05 14 1 -0.03 -0.07 0.25 -0.01 -0.06 0.21 -0.07 -0.07 -0.34 15 1 -0.03 -0.07 -0.25 0.01 0.06 0.21 0.07 0.07 -0.34 16 1 -0.08 0.30 -0.09 0.09 -0.20 -0.15 0.08 -0.27 0.05 22 23 24 A' A" A' Frequencies -- 1085.3719 1301.1606 1308.7488 Red. masses -- 1.3823 2.2190 2.0748 Frc consts -- 0.9594 2.2135 2.0938 IR Inten -- 0.1165 0.8529 0.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.01 0.10 -0.01 -0.03 0.09 -0.02 -0.02 2 6 -0.04 0.02 -0.03 -0.16 0.08 0.05 -0.15 0.08 0.04 3 6 -0.03 -0.08 -0.01 0.07 -0.07 -0.03 0.07 -0.07 -0.02 4 6 -0.03 -0.08 0.01 -0.07 0.07 -0.03 0.07 -0.07 0.02 5 6 -0.04 0.02 0.03 0.16 -0.08 0.05 -0.15 0.08 -0.04 6 6 0.04 0.07 0.01 -0.10 0.01 -0.03 0.09 -0.02 0.02 7 1 0.18 0.11 -0.14 -0.02 -0.03 0.11 -0.06 -0.03 0.09 8 1 0.03 -0.01 0.43 -0.16 0.08 0.06 -0.15 0.11 0.04 9 1 0.03 -0.01 -0.43 0.16 -0.08 0.06 -0.15 0.11 -0.04 10 1 0.01 -0.05 -0.28 -0.25 -0.36 -0.05 0.23 0.34 0.14 11 1 0.18 0.11 0.14 0.02 0.03 0.11 -0.06 -0.03 -0.09 12 1 0.01 -0.05 0.28 0.25 0.36 -0.05 0.23 0.34 -0.14 13 1 0.02 -0.21 -0.14 0.01 0.03 0.11 -0.01 0.05 0.08 14 1 0.05 0.02 0.29 -0.13 -0.42 -0.05 -0.13 -0.41 -0.16 15 1 0.05 0.02 -0.29 0.13 0.42 -0.05 -0.13 -0.41 0.16 16 1 0.02 -0.21 0.14 -0.01 -0.03 0.11 -0.01 0.05 -0.08 25 26 27 A' A" A' Frequencies -- 1310.7248 1332.6093 1474.6507 Red. masses -- 1.3925 1.2554 1.3239 Frc consts -- 1.4095 1.3136 1.6963 IR Inten -- 0.3322 0.0000 6.9447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.06 -0.01 0.02 0.02 -0.02 -0.01 2 6 0.04 0.07 0.00 0.02 0.05 0.00 0.05 0.10 0.00 3 6 0.03 -0.06 0.01 0.03 -0.05 -0.01 -0.03 0.01 0.01 4 6 0.03 -0.06 -0.01 -0.03 0.05 -0.01 -0.03 0.01 -0.01 5 6 0.04 0.07 0.00 -0.02 -0.05 0.00 0.05 0.10 0.00 6 6 -0.07 -0.02 0.01 0.06 0.01 0.02 0.02 -0.02 0.01 7 1 -0.08 -0.04 0.06 -0.06 -0.01 -0.01 -0.33 -0.06 0.06 8 1 0.26 0.51 0.00 0.28 0.57 0.00 -0.18 -0.37 0.00 9 1 0.26 0.51 0.00 -0.28 -0.57 0.00 -0.18 -0.37 0.00 10 1 -0.14 -0.17 -0.17 0.13 0.15 0.03 -0.06 -0.20 0.01 11 1 -0.08 -0.04 -0.06 0.06 0.01 -0.01 -0.33 -0.06 -0.06 12 1 -0.14 -0.17 0.17 -0.13 -0.15 0.03 -0.06 -0.20 -0.01 13 1 0.02 -0.09 -0.07 0.03 -0.06 0.01 0.16 -0.30 -0.07 14 1 -0.04 -0.18 -0.16 -0.04 -0.19 -0.03 -0.11 -0.17 0.01 15 1 -0.04 -0.18 0.16 0.04 0.19 -0.03 -0.11 -0.17 -0.01 16 1 0.02 -0.09 0.07 -0.03 0.06 0.01 0.16 -0.30 0.07 28 29 30 A" A" A' Frequencies -- 1483.5096 1552.5999 1565.8047 Red. masses -- 1.1806 1.3064 1.2707 Frc consts -- 1.5308 1.8554 1.8355 IR Inten -- 0.0000 0.0547 7.0923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.07 0.04 -0.01 -0.06 -0.04 0.01 2 6 -0.03 -0.07 0.00 -0.03 0.01 0.02 0.03 -0.01 -0.02 3 6 0.02 -0.02 0.00 0.01 -0.08 -0.01 -0.01 0.07 0.01 4 6 -0.02 0.02 0.00 -0.01 0.08 -0.01 -0.01 0.07 -0.01 5 6 0.03 0.07 0.00 0.03 -0.01 0.02 0.03 -0.01 0.02 6 6 0.03 0.00 0.00 -0.07 -0.04 -0.01 -0.06 -0.04 -0.01 7 1 0.36 0.04 -0.03 -0.37 0.00 0.03 0.36 0.00 -0.02 8 1 0.11 0.22 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 9 1 -0.11 -0.22 0.00 0.04 -0.02 0.00 0.04 -0.01 0.00 10 1 -0.09 -0.26 0.04 0.08 0.31 -0.04 0.08 0.31 -0.06 11 1 -0.36 -0.04 -0.03 0.37 0.00 0.03 0.36 0.00 0.02 12 1 0.09 0.26 0.04 -0.08 -0.31 -0.04 0.08 0.31 0.06 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 0.23 -0.29 -0.02 14 1 0.15 0.24 -0.04 0.20 0.26 -0.04 -0.20 -0.26 0.06 15 1 -0.15 -0.24 -0.04 -0.20 -0.26 -0.04 -0.20 -0.26 -0.06 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 0.23 -0.29 0.02 31 32 33 A' A" A" Frequencies -- 1579.7858 1640.2309 3139.8019 Red. masses -- 1.8575 3.5139 1.0828 Frc consts -- 2.7313 5.5700 6.2896 IR Inten -- 0.0400 0.0000 8.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.01 -0.10 -0.11 0.02 0.00 -0.01 0.00 2 6 0.06 0.13 0.00 0.12 0.24 0.00 -0.05 0.02 0.01 3 6 -0.01 -0.09 0.01 -0.02 -0.15 -0.02 0.01 0.01 0.00 4 6 -0.01 -0.09 -0.01 0.02 0.15 -0.02 -0.01 -0.01 0.00 5 6 0.06 0.13 0.00 -0.12 -0.24 0.00 0.05 -0.02 0.01 6 6 -0.07 -0.07 0.01 0.10 0.11 0.02 0.00 0.01 0.00 7 1 0.26 -0.06 0.04 0.17 -0.10 0.01 -0.01 0.13 0.03 8 1 -0.12 -0.24 0.00 -0.16 -0.32 0.00 0.60 -0.29 -0.12 9 1 -0.12 -0.24 0.00 0.16 0.32 0.00 -0.60 0.29 -0.12 10 1 0.09 0.33 -0.09 -0.05 -0.30 0.02 -0.04 0.02 0.00 11 1 0.26 -0.06 -0.04 -0.17 0.10 0.01 0.01 -0.13 0.03 12 1 0.09 0.33 0.09 0.05 0.30 0.02 0.04 -0.02 0.00 13 1 -0.20 0.16 -0.05 -0.18 0.07 -0.01 -0.11 -0.07 0.03 14 1 0.20 0.27 -0.09 0.20 0.22 -0.02 0.04 -0.02 0.00 15 1 0.20 0.27 0.09 -0.20 -0.22 -0.02 -0.04 0.02 0.00 16 1 -0.20 0.16 0.05 0.18 -0.07 -0.01 0.11 0.07 0.03 34 35 36 A' A" A" Frequencies -- 3143.3896 3152.0022 3155.7402 Red. masses -- 1.0844 1.0588 1.0631 Frc consts -- 6.3130 6.1976 6.2377 IR Inten -- 35.2495 0.0039 14.0518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 2 6 -0.05 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.01 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 4 6 0.01 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 5 6 -0.05 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 7 1 -0.01 0.12 0.02 -0.03 0.31 0.06 0.03 -0.28 -0.05 8 1 0.60 -0.29 -0.13 0.00 0.00 0.00 0.14 -0.07 -0.03 9 1 0.60 -0.29 0.13 0.00 0.00 0.00 -0.14 0.07 -0.03 10 1 0.02 -0.01 0.00 -0.37 0.15 -0.01 0.36 -0.15 0.01 11 1 -0.01 0.12 -0.02 0.03 -0.31 0.06 -0.03 0.28 -0.05 12 1 0.02 -0.01 0.00 0.37 -0.15 -0.01 -0.36 0.15 0.01 13 1 -0.10 -0.07 0.02 0.25 0.16 -0.05 0.24 0.16 -0.05 14 1 0.02 -0.01 0.00 -0.33 0.19 0.01 -0.35 0.20 0.01 15 1 0.02 -0.01 0.00 0.33 -0.19 0.01 0.35 -0.20 0.01 16 1 -0.10 -0.07 -0.02 -0.25 -0.16 -0.05 -0.24 -0.16 -0.05 37 38 39 A' A' A" Frequencies -- 3160.7261 3166.4774 3238.4401 Red. masses -- 1.0555 1.0610 1.1153 Frc consts -- 6.2129 6.2681 6.8914 IR Inten -- 30.1260 5.5926 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.00 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.03 0.31 0.06 0.02 -0.39 -0.07 8 1 0.00 0.00 0.00 -0.12 0.06 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.12 0.06 -0.02 0.00 0.00 0.00 10 1 -0.35 0.15 -0.01 0.34 -0.14 0.01 -0.30 0.11 -0.01 11 1 0.03 -0.33 0.06 -0.03 0.31 -0.06 -0.02 0.39 -0.07 12 1 -0.35 0.15 0.01 0.34 -0.14 -0.01 0.30 -0.11 -0.01 13 1 -0.27 -0.17 0.06 -0.27 -0.18 0.06 -0.31 -0.21 0.07 14 1 0.32 -0.18 -0.01 0.33 -0.18 -0.01 -0.26 0.15 0.01 15 1 0.32 -0.18 0.01 0.33 -0.18 0.01 0.26 -0.15 0.01 16 1 -0.27 -0.17 -0.06 -0.27 -0.18 -0.06 0.31 0.21 0.07 40 41 42 A" A' A' Frequencies -- 3240.9482 3249.8006 3255.2896 Red. masses -- 1.1148 1.1138 1.1137 Frc consts -- 6.8992 6.9308 6.9532 IR Inten -- 1.6306 16.1403 55.3987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 7 1 0.02 -0.37 -0.07 0.02 -0.37 -0.07 -0.02 0.35 0.07 8 1 0.10 -0.05 -0.02 0.00 0.00 0.00 -0.10 0.05 0.02 9 1 -0.10 0.05 -0.02 0.00 0.00 0.00 -0.10 0.05 -0.02 10 1 -0.28 0.10 -0.01 0.32 -0.12 0.01 -0.31 0.11 -0.01 11 1 -0.02 0.37 -0.07 0.02 -0.37 0.07 -0.02 0.35 -0.07 12 1 0.28 -0.10 -0.01 0.32 -0.12 -0.01 -0.31 0.11 0.01 13 1 0.32 0.22 -0.07 -0.29 -0.21 0.07 -0.30 -0.21 0.07 14 1 0.27 -0.16 -0.01 -0.28 0.17 0.01 -0.29 0.18 0.01 15 1 -0.27 0.16 -0.01 -0.28 0.17 -0.01 -0.29 0.18 -0.01 16 1 -0.32 -0.22 -0.07 -0.29 -0.21 -0.07 -0.30 -0.21 -0.07 ------------------- - 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 -- 409.44322 517.44297 805.26854 X 0.00000 0.43603 0.89993 Y 0.00000 0.89993 -0.43603 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21154 0.16739 0.10756 Rotational constants (GHZ): 4.40779 3.48781 2.24117 1 imaginary frequencies ignored. Zero-point vibrational energy 371576.4 (Joules/Mol) 88.80889 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.86 373.68 475.71 544.67 575.28 (Kelvin) 601.87 640.43 1079.88 1113.39 1132.11 1214.54 1232.13 1403.16 1426.17 1444.11 1480.40 1481.39 1507.08 1508.03 1556.52 1561.61 1872.08 1883.00 1885.84 1917.33 2121.69 2134.44 2233.84 2252.84 2272.96 2359.92 4517.47 4522.63 4535.02 4540.40 4547.57 4555.85 4659.39 4663.00 4675.73 4683.63 Zero-point correction= 0.141526 (Hartree/Particle) Thermal correction to Energy= 0.147840 Thermal correction to Enthalpy= 0.148784 Thermal correction to Gibbs Free Energy= 0.112091 Sum of electronic and zero-point Energies= -234.351374 Sum of electronic and thermal Energies= -234.345059 Sum of electronic and thermal Enthalpies= -234.344115 Sum of electronic and thermal Free Energies= -234.380809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.771 24.330 77.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.637 Vibrational 90.994 18.368 11.463 Vibration 1 0.613 1.919 2.877 Vibration 2 0.668 1.746 1.664 Vibration 3 0.713 1.614 1.257 Vibration 4 0.749 1.516 1.045 Vibration 5 0.766 1.470 0.963 Vibration 6 0.781 1.430 0.898 Vibration 7 0.805 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.276691D-51 -51.558005 -118.716694 Total V=0 0.346167D+14 13.539286 31.175358 Vib (Bot) 0.640254D-64 -64.193648 -147.811336 Vib (Bot) 1 0.151123D+01 0.179330 0.412923 Vib (Bot) 2 0.747940D+00 -0.126133 -0.290432 Vib (Bot) 3 0.564887D+00 -0.248039 -0.571130 Vib (Bot) 4 0.478087D+00 -0.320493 -0.737963 Vib (Bot) 5 0.445824D+00 -0.350837 -0.807831 Vib (Bot) 6 0.420290D+00 -0.376451 -0.866810 Vib (Bot) 7 0.386778D+00 -0.412538 -0.949905 Vib (V=0) 0.801020D+01 0.903644 2.080716 Vib (V=0) 1 0.209180D+01 0.320519 0.738023 Vib (V=0) 2 0.139967D+01 0.146027 0.336240 Vib (V=0) 3 0.125439D+01 0.098431 0.226646 Vib (V=0) 4 0.119179D+01 0.076198 0.175453 Vib (V=0) 5 0.116989D+01 0.068147 0.156914 Vib (V=0) 6 0.115318D+01 0.061897 0.142523 Vib (V=0) 7 0.113214D+01 0.053899 0.124107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.147858D+06 5.169845 11.904008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052154 -0.000006894 -0.000019211 2 6 -0.000000691 0.000088862 0.000057678 3 6 -0.000108849 -0.000089100 0.000053772 4 6 0.000076454 -0.000031265 -0.000125919 5 6 0.000027661 0.000097711 0.000030185 6 6 -0.000015206 -0.000027917 0.000046109 7 1 -0.000012842 0.000006589 -0.000008995 8 1 0.000006284 0.000006223 -0.000025987 9 1 -0.000026523 -0.000004016 0.000005826 10 1 0.000039229 -0.000005860 -0.000018131 11 1 -0.000010817 0.000007221 -0.000010958 12 1 -0.000014734 -0.000022703 0.000034198 13 1 0.000003587 -0.000006911 0.000004424 14 1 0.000024869 0.000008258 -0.000047177 15 1 -0.000046969 -0.000014164 0.000022485 16 1 0.000006394 -0.000006035 0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125919 RMS 0.000042316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087944 RMS 0.000020266 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 --- -0.03381 0.00238 0.00790 0.00840 0.01333 Eigenvalues --- 0.01485 0.02449 0.02492 0.02981 0.03077 Eigenvalues --- 0.03760 0.03773 0.04063 0.04897 0.05247 Eigenvalues --- 0.05441 0.05521 0.05597 0.05709 0.05949 Eigenvalues --- 0.06561 0.07027 0.07466 0.10574 0.11084 Eigenvalues --- 0.12663 0.13353 0.18286 0.34887 0.35154 Eigenvalues --- 0.35807 0.35945 0.36179 0.36281 0.36356 Eigenvalues --- 0.36392 0.36456 0.36510 0.38796 0.44049 Eigenvalues --- 0.44146 0.52339 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.57795 0.57616 0.12032 -0.12032 -0.11983 D6 D18 D33 D38 D5 1 0.11983 0.11811 -0.11811 -0.11748 0.11748 Angle between quadratic step and forces= 81.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052188 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63612 -0.00003 0.00000 0.00025 0.00025 2.63638 R2 4.26543 0.00000 0.00000 -0.00419 -0.00419 4.26124 R3 2.05232 0.00000 0.00000 0.00001 0.00001 2.05233 R4 2.05316 -0.00002 0.00000 -0.00003 -0.00003 2.05313 R5 2.63646 0.00009 0.00000 -0.00001 -0.00001 2.63646 R6 2.06083 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R7 4.26107 -0.00007 0.00000 -0.00013 -0.00013 4.26094 R8 2.05230 0.00001 0.00000 0.00003 0.00003 2.05233 R9 2.05308 0.00002 0.00000 0.00006 0.00006 2.05314 R10 2.63646 0.00009 0.00000 -0.00001 -0.00001 2.63646 R11 2.05308 0.00002 0.00000 0.00006 0.00006 2.05314 R12 2.05230 0.00001 0.00000 0.00003 0.00003 2.05233 R13 2.63612 -0.00003 0.00000 0.00025 0.00025 2.63638 R14 2.06083 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R15 2.05316 -0.00002 0.00000 -0.00003 -0.00003 2.05313 R16 2.05232 0.00000 0.00000 0.00001 0.00001 2.05233 A1 1.79010 0.00000 0.00000 0.00071 0.00071 1.79081 A2 2.09645 0.00001 0.00000 0.00004 0.00003 2.09648 A3 2.08608 0.00000 0.00000 -0.00042 -0.00043 2.08565 A4 1.76395 0.00000 0.00000 0.00044 0.00043 1.76439 A5 1.56135 -0.00002 0.00000 0.00007 0.00007 1.56142 A6 2.00462 0.00000 0.00000 -0.00020 -0.00020 2.00442 A7 2.14460 -0.00001 0.00000 -0.00026 -0.00026 2.14434 A8 2.04619 0.00000 0.00000 0.00010 0.00010 2.04629 A9 2.04618 0.00001 0.00000 0.00012 0.00012 2.04629 A10 1.79092 0.00000 0.00000 -0.00006 -0.00006 1.79086 A11 2.09653 0.00000 0.00000 -0.00005 -0.00005 2.09649 A12 2.08563 -0.00001 0.00000 -0.00005 -0.00005 2.08558 A13 1.76439 0.00000 0.00000 0.00003 0.00003 1.76441 A14 1.56113 0.00003 0.00000 0.00041 0.00041 1.56154 A15 2.00447 0.00000 0.00000 -0.00007 -0.00007 2.00440 A16 1.79092 0.00000 0.00000 -0.00006 -0.00006 1.79086 A17 1.56113 0.00003 0.00000 0.00041 0.00041 1.56154 A18 1.76439 0.00000 0.00000 0.00003 0.00003 1.76441 A19 2.08563 -0.00001 0.00000 -0.00005 -0.00005 2.08558 A20 2.09653 0.00000 0.00000 -0.00005 -0.00005 2.09649 A21 2.00447 0.00000 0.00000 -0.00007 -0.00007 2.00440 A22 2.14460 -0.00001 0.00000 -0.00026 -0.00026 2.14434 A23 2.04618 0.00001 0.00000 0.00012 0.00012 2.04629 A24 2.04619 0.00000 0.00000 0.00010 0.00010 2.04629 A25 1.79010 0.00000 0.00000 0.00071 0.00071 1.79081 A26 1.56135 -0.00002 0.00000 0.00007 0.00007 1.56142 A27 1.76395 0.00000 0.00000 0.00044 0.00043 1.76439 A28 2.08608 0.00000 0.00000 -0.00042 -0.00043 2.08565 A29 2.09645 0.00001 0.00000 0.00004 0.00003 2.09648 A30 2.00462 0.00000 0.00000 -0.00020 -0.00020 2.00442 D1 1.14787 0.00000 0.00000 -0.00036 -0.00036 1.14751 D2 -1.66246 -0.00001 0.00000 -0.00025 -0.00025 -1.66271 D3 3.08336 0.00001 0.00000 0.00070 0.00070 3.08405 D4 0.27302 0.00000 0.00000 0.00081 0.00081 0.27383 D5 -0.53828 0.00003 0.00000 -0.00074 -0.00074 -0.53902 D6 2.93457 0.00002 0.00000 -0.00063 -0.00063 2.93394 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09762 0.00001 0.00000 0.00034 0.00034 -2.09728 D9 2.17417 0.00001 0.00000 0.00049 0.00049 2.17466 D10 -2.17417 -0.00001 0.00000 -0.00049 -0.00049 -2.17466 D11 2.01140 0.00000 0.00000 -0.00016 -0.00016 2.01124 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09762 -0.00001 0.00000 -0.00034 -0.00034 2.09728 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01140 0.00000 0.00000 0.00016 0.00016 -2.01124 D16 -1.14828 0.00000 0.00000 0.00074 0.00074 -1.14754 D17 -3.08492 0.00000 0.00000 0.00077 0.00077 -3.08415 D18 0.53797 0.00003 0.00000 0.00118 0.00118 0.53915 D19 1.66206 0.00001 0.00000 0.00063 0.00063 1.66269 D20 -0.27458 0.00001 0.00000 0.00066 0.00066 -0.27392 D21 -2.93488 0.00004 0.00000 0.00106 0.00106 -2.93382 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09720 0.00000 0.00000 0.00004 0.00004 2.09724 D24 -2.17476 0.00000 0.00000 0.00006 0.00006 -2.17470 D25 2.17476 0.00000 0.00000 -0.00006 -0.00006 2.17470 D26 -2.01123 0.00000 0.00000 -0.00002 -0.00002 -2.01124 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09720 0.00000 0.00000 -0.00004 -0.00004 -2.09724 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01123 0.00000 0.00000 0.00002 0.00002 2.01124 D31 1.14828 0.00000 0.00000 -0.00074 -0.00074 1.14754 D32 -1.66206 -0.00001 0.00000 -0.00063 -0.00063 -1.66269 D33 -0.53797 -0.00003 0.00000 -0.00118 -0.00118 -0.53915 D34 2.93488 -0.00004 0.00000 -0.00106 -0.00106 2.93382 D35 3.08492 0.00000 0.00000 -0.00077 -0.00077 3.08415 D36 0.27458 -0.00001 0.00000 -0.00066 -0.00066 0.27392 D37 -1.14787 0.00000 0.00000 0.00036 0.00036 -1.14751 D38 0.53828 -0.00003 0.00000 0.00074 0.00074 0.53902 D39 -3.08336 -0.00001 0.00000 -0.00070 -0.00070 -3.08405 D40 1.66246 0.00001 0.00000 0.00025 0.00025 1.66271 D41 -2.93457 -0.00002 0.00000 0.00063 0.00063 -2.93394 D42 -0.27302 0.00000 0.00000 -0.00081 -0.00081 -0.27383 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-8.572346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2572 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3952 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2549 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0864 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3952 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0864 -DE/DX = 0.0 ! ! R12 R(4,16) 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.395 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(6,11) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.5652 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1175 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.5235 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0671 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4585 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8763 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2378 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2374 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.1224 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.4977 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0918 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.446 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.8476 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.446 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0918 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.4977 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.1224 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8476 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.8763 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2374 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2378 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.5652 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4585 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0671 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.5235 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.1175 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7682 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.2522 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6632 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.6429 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.8411 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.1386 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.5709 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5709 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2445 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2445 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7914 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7527 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.8234 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.229 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.7323 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.1562 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1605 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.6047 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.6047 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2348 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1605 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2348 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7914 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.229 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.8234 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.1562 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.7527 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.7323 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7682 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.8411 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6632 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.2522 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.1386 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -15.6429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G|C6H10|JAB213|14-Dec-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Fr eq||Title Card Required||0,1|C,0.5709117728,2.5226868377,-0.2606781127 |C,1.3419518504,1.3604484509,-0.2863770401|C,0.8506633101,0.1355420341 ,-0.7388175128|C,-0.7289293984,-0.3574649596,0.7929260784|C,-0.6644449 348,0.7342315521,1.6592418529|C,-1.0102955906,2.0291758937,1.272631222 |H,0.9814319547,3.4400007853,0.1510200145|H,2.2344668752,1.3396268694, 0.3399393218|H,-0.045440359,0.6280445701,2.5507834689|H,-1.7755808677, 2.1754709516,0.5154109797|H,-0.891859151,2.8553275266,1.9675652732|H,- 0.2087593813,2.6644919166,-1.0039482558|H,1.4733361893,-0.7529259207,- 0.690223111|H,0.0895765091,0.1177940921,-1.5139273656|H,-1.4752980409, 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:22:36 2015.