Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5788. 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. 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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 09-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_C i_alter.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------- Optimisation of TS of dihexene anit 2 Ci QST2 alterred geomtery --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22732 2.05275 1.77895 C 0.3297 1.11578 1.55837 C 0.51152 -0.04541 0.61216 C -0.57633 0.29367 -0.44303 C -1.1252 1.56923 0.14711 C -1.03242 2.75681 -0.41267 H 1.04237 2.86717 2.45321 H -0.62166 1.15977 2.06113 H -1.60803 1.46723 1.10434 H -0.55809 2.89818 -1.36657 H -1.42825 3.63709 0.05697 H 2.18763 2.04233 1.29667 H 0.31667 -1.00417 1.08244 H 1.50587 -0.08534 0.18049 H -0.15892 0.43368 -1.43442 H -1.32078 -0.49386 -0.5061 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58699 0.29699 -0.45336 C -1.13586 1.57255 0.13678 C -1.04308 2.76013 -0.42301 C 1.21667 2.05607 1.76862 C 0.31904 1.1191 1.54804 C 0.50086 -0.04209 0.60182 H -1.33144 -0.49054 -0.51644 H -1.61868 1.47055 1.094 H -0.63232 1.16309 2.05079 H 1.49522 -0.08202 0.17015 H 0.30602 -1.00085 1.07211 H -0.16957 0.437 -1.44476 H -1.4389 3.64041 0.04663 H -0.56875 2.9015 -1.3769 H 2.17697 2.04565 1.28633 H 1.03171 2.87049 2.44287 Iteration 1 RMS(Cart)= 0.07172294 RMS(Int)= 0.62639263 Iteration 2 RMS(Cart)= 0.04808409 RMS(Int)= 0.62385067 Iteration 3 RMS(Cart)= 0.04612718 RMS(Int)= 0.62421622 Iteration 4 RMS(Cart)= 0.04103286 RMS(Int)= 0.62744368 Iteration 5 RMS(Cart)= 0.03685159 RMS(Int)= 0.63276435 Iteration 6 RMS(Cart)= 0.03350913 RMS(Int)= 0.63901287 Iteration 7 RMS(Cart)= 0.03184132 RMS(Int)= 0.64369664 Iteration 8 RMS(Cart)= 0.00312766 RMS(Int)= 0.64571589 Iteration 9 RMS(Cart)= 0.00124356 RMS(Int)= 0.64647002 Iteration 10 RMS(Cart)= 0.00046968 RMS(Int)= 0.64674952 Iteration 11 RMS(Cart)= 0.00018037 RMS(Int)= 0.64685322 Iteration 12 RMS(Cart)= 0.00007107 RMS(Int)= 0.64689181 Iteration 13 RMS(Cart)= 0.00002900 RMS(Int)= 0.64690622 Iteration 14 RMS(Cart)= 0.00001233 RMS(Int)= 0.64691164 Iteration 15 RMS(Cart)= 0.00000546 RMS(Int)= 0.64691369 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691448 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691478 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691490 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691497 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691497 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691498 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691498 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691498 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691498 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691498 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691498 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1820 0.1773 0.9738 2 6.0958 4.5483 -1.5805 -1.5474 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6736 -0.1821 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9347 4.4822 1.5805 1.5474 0.9791 8 2.0513 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6736 -0.1820 -0.1777 0.9762 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6645 0.1821 0.1773 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1194 1.4263 0.3130 0.3070 0.9808 18 2.1269 2.1096 -0.0796 -0.0174 0.2182 19 2.1262 2.0907 -0.0783 -0.0355 0.4533 20 1.7117 1.7272 0.1145 0.0155 0.1351 21 1.8999 1.9248 0.0301 0.0249 0.8261 22 2.0300 2.0091 -0.0749 -0.0209 0.2785 23 2.1782 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0364 -0.0357 0.9809 25 2.0160 2.0516 0.0364 0.0356 0.9785 26 1.7453 1.4392 -0.3131 -0.3062 0.9778 27 1.9675 2.0947 0.0797 0.1272 1.5954 28 1.9696 2.0757 0.0783 0.1061 1.3543 29 1.9406 1.9078 -0.1147 -0.0329 0.2868 30 1.9603 1.9179 -0.0305 -0.0424 1.3879 31 1.8801 1.9462 0.0749 0.0660 0.8813 32 1.7453 1.4393 -0.3130 -0.3060 0.9777 33 1.9602 1.9182 -0.0301 -0.0420 1.3929 34 1.9406 1.9080 -0.1145 -0.0327 0.2854 35 1.9696 2.0755 0.0783 0.1059 1.3521 36 1.9677 2.0946 0.0796 0.1269 1.5941 37 1.8801 1.9460 0.0749 0.0659 0.8794 38 2.1783 2.1784 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9784 40 2.0887 2.0531 -0.0364 -0.0357 0.9811 41 1.1191 1.4262 0.3131 0.3071 0.9808 42 1.8992 1.9245 0.0305 0.0253 0.8276 43 1.7113 1.7270 0.1147 0.0156 0.1363 44 2.1262 2.0909 -0.0783 -0.0353 0.4513 45 2.1269 2.1096 -0.0797 -0.0173 0.2175 46 2.0300 2.0092 -0.0749 -0.0208 0.2774 47 1.6729 1.8367 0.1642 0.1638 0.9972 48 -1.4495 -1.2931 0.1636 0.1564 0.9564 49 3.1259 -2.7791 -2.6728 -5.9050 2.2093 50 0.0035 0.3743 0.4682 0.3708 0.7921 51 -0.0200 -0.0602 -0.0322 -0.0402 1.2467 52 3.1407 3.0932 -0.0329 -0.0475 1.4448 53 -0.0001 -0.0001 0.0000 0.0000 54 -2.0420 -2.0733 -0.0254 -0.0313 1.2324 55 2.1222 2.0966 -0.0201 -0.0256 1.2713 56 -2.1222 -2.0967 0.0200 0.0255 1.2724 57 2.1191 2.1132 -0.0055 -0.0059 58 0.0001 0.0000 -0.0002 -0.0002 59 2.0416 2.0731 0.0256 0.0315 1.2313 60 -0.0003 -0.0002 0.0001 0.0001 61 -2.1193 -2.1134 0.0054 0.0059 62 -2.0007 -1.8431 0.1637 0.1577 0.9629 63 2.2203 2.5555 -2.6729 0.3352 -0.1254 64 0.0853 0.0523 -0.0333 -0.0330 0.9905 65 1.1224 1.2867 0.1637 0.1643 1.0036 66 -0.9397 -0.5979 0.4686 0.3418 0.7294 67 -3.0747 -3.1011 -0.0334 -0.0264 0.7906 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0610 -0.0256 -0.0317 1.2406 70 -2.0821 -2.0810 -0.0200 0.0012 -0.0583 71 2.0819 2.0809 0.0201 -0.0011 -0.0526 72 -2.1085 -2.1412 -0.0054 -0.0327 73 -0.0002 -0.0001 0.0002 0.0002 74 -2.0928 -2.0612 0.0254 0.0316 1.2426 75 -0.0001 -0.0002 -0.0001 -0.0001 76 2.1082 2.1410 0.0055 0.0328 77 2.0013 1.8432 -0.1642 -0.1581 0.9629 78 -1.1224 -1.2865 -0.1636 -0.1642 1.0036 79 -0.0845 -0.0526 0.0322 0.0320 0.9914 80 3.0749 3.1009 0.0329 0.0259 0.7885 81 -2.2196 -2.5551 2.6728 -0.3354 -0.1255 82 0.9399 0.5984 -0.4682 -0.3415 0.7293 83 -1.6732 -1.8365 -0.1637 -0.1633 0.9972 84 0.0187 0.0600 0.0333 0.0413 1.2394 85 -3.1255 2.7797 2.6729 5.9052 2.2093 86 1.4498 1.2932 -0.1637 -0.1566 0.9565 87 -3.1415 -3.0934 0.0334 0.0480 1.4384 88 -0.0025 -0.3738 -0.4686 -0.3713 0.7923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4069 3.2257 1.553 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0795 1.0734 1.0855 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4148 1.5089 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.3719 1.553 3.2257 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4148 1.5088 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0795 1.0855 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.41 1.3162 1.5089 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.7228 64.1351 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 120.8694 121.8646 112.7413 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 119.7906 121.8244 112.8505 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 98.961 98.0749 111.19 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 110.2828 108.8564 112.3095 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.1149 116.3105 107.7232 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 124.8147 124.8035 124.8064 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.6348 119.6803 115.5097 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.5472 115.5078 119.6761 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.4578 100.0 64.1177 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.0156 112.7305 121.8633 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.9278 112.8512 121.825 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 109.3065 111.1907 98.0515 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 109.8901 112.319 108.819 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 111.5077 107.7234 116.3115 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.4666 100.0 64.1351 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 109.9046 112.3095 108.8564 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 109.3184 111.19 98.0749 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.9175 112.8505 121.8244 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.0132 112.7413 121.8646 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 111.499 107.7232 116.3105 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 124.8154 124.8064 124.8035 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.5499 115.5097 119.6803 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.6314 119.6761 115.5078 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.714 64.1177 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 110.2673 108.819 112.319 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 98.9472 98.0515 111.1907 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 119.8002 121.825 112.8512 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 120.8699 121.8633 112.7305 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.1202 116.3115 107.7234 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 105.2338 95.8509 114.6686 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -74.0877 -83.0514 -64.3072 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -159.2333 179.1002 -127.1747 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 21.4453 0.1978 53.8495 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -3.451 -1.1474 -4.8429 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 177.2276 179.9502 176.1813 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.0032 -0.0049 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.7924 -116.9971 -119.9106 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.1267 121.5932 119.2861 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.1323 -121.5908 -119.2983 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 121.0785 121.417 120.7911 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) -0.0024 0.0073 -0.0122 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.7793 116.9751 119.9057 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) -0.0099 -0.017 -0.0049 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -121.0908 -121.4268 -120.8082 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -105.6001 -114.6338 -95.87 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 146.4208 127.2133 -179.0775 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 2.9985 4.889 1.0716 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 73.7219 64.3096 83.0661 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -34.2572 -53.8433 -0.1414 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -177.6796 -176.1677 -179.9923 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -0.0026 0.0 -0.0049 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 118.0878 119.9057 116.9751 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -119.2315 -119.2983 -121.5908 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 119.2254 119.2861 121.5932 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -122.6842 -120.8082 -121.4268 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -0.0035 -0.0122 0.0073 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.1004 -119.9106 -116.9971 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) -0.01 -0.0049 -0.017 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 122.6707 120.7911 121.417 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 105.6085 114.6686 95.8509 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -73.7133 -64.3072 -83.0514 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -3.011 -4.8429 -1.1474 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 177.6672 176.1813 179.9502 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -146.3938 -127.1747 179.1002 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 34.2844 53.8495 0.1978 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -105.2253 -95.87 -114.6338 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 3.4371 1.0716 4.889 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 159.263 -179.0775 127.2133 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 74.096 83.0661 64.3096 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -177.2416 -179.9923 -176.1677 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -21.4157 -0.1414 -53.8433 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998563 2.252569 1.476521 2 6 0 0.300814 1.027642 1.503584 3 6 0 0.758927 -0.176038 0.917902 4 6 0 -0.902484 0.341761 -0.693734 5 6 0 -1.100632 1.464368 0.144196 6 6 0 -0.687465 2.777997 -0.158790 7 1 0 0.783272 3.028605 2.195299 8 1 0 -0.656114 1.008657 1.997268 9 1 0 -1.594206 1.301031 1.087329 10 1 0 -0.229527 2.989753 -1.113365 11 1 0 -1.138179 3.627384 0.331724 12 1 0 1.980608 2.300787 1.030388 13 1 0 0.525792 -1.123811 1.378966 14 1 0 1.731977 -0.192037 0.450271 15 1 0 -0.444266 0.486368 -1.660634 16 1 0 -1.635678 -0.450115 -0.717869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409977 0.000000 3 C 2.503521 1.414827 0.000000 4 C 3.460517 2.597415 2.371871 0.000000 5 C 2.608251 2.000680 2.597598 1.414792 0.000000 6 C 2.406867 2.608434 3.460873 2.503527 1.410010 7 H 1.079456 2.171426 3.449938 4.290387 3.194207 8 H 2.134585 1.076938 2.137960 2.783332 1.959374 9 H 2.789148 1.959365 2.783464 2.137958 1.076938 10 H 2.959587 3.313543 3.889129 2.764204 2.160343 11 H 2.786816 3.194153 4.290528 3.449990 2.171454 12 H 1.079708 2.160213 2.764022 3.888778 3.313453 13 H 3.410714 2.166770 1.079446 2.912724 3.296754 14 H 2.750852 2.155299 1.079704 2.921313 3.295608 15 H 3.878526 3.295512 2.921525 1.079708 2.155159 16 H 4.365671 3.296759 2.912902 1.079456 2.166720 6 7 8 9 10 6 C 0.000000 7 H 2.787043 0.000000 8 H 2.789289 2.488220 0.000000 9 H 2.134577 3.140782 1.339211 0.000000 10 H 1.079704 3.460424 3.712513 3.091470 0.000000 11 H 1.079446 2.742886 3.140725 2.488135 1.822225 12 H 2.959812 1.822183 3.091401 3.712418 3.155162 13 H 4.365867 4.239723 2.515277 3.234085 4.868637 14 H 3.878886 3.783874 3.088340 3.701160 4.051696 15 H 2.750680 4.778916 3.701069 3.088258 2.571488 16 H 3.410629 5.141922 3.234120 2.515348 3.737161 11 12 13 14 15 11 H 0.000000 12 H 3.460465 0.000000 13 H 5.141922 3.737093 0.000000 14 H 4.779103 2.571483 1.784813 0.000000 15 H 3.783779 4.051386 3.573914 3.106797 0.000000 16 H 4.239711 4.868407 3.085861 3.573829 1.784732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201673 1.248918 -0.199766 2 6 0 1.000336 0.002405 0.427693 3 6 0 1.187702 -1.254558 -0.194138 4 6 0 -1.184166 -1.257656 -0.194205 5 6 0 -1.000342 -0.000243 0.427692 6 6 0 -1.205192 1.245776 -0.199685 7 1 0 1.368666 2.141902 0.383258 8 1 0 0.669599 0.006698 1.452579 9 1 0 -0.669611 0.004966 1.452575 10 1 0 -1.579283 1.281845 -1.211869 11 1 0 -1.374218 2.138324 0.383403 12 1 0 1.575877 1.285784 -1.211884 13 1 0 1.545671 -2.094124 0.382222 14 1 0 1.555105 -1.285614 -1.208935 15 1 0 -1.551689 -1.289493 -1.208939 16 1 0 -1.540188 -2.098137 0.382046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209428 3.9206213 2.3854037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6522860362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.440138328 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0015 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-02 8.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 5.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 3.58D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17381 -11.17357 -11.17310 -11.17242 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11053 -1.01777 -0.92897 -0.88008 Alpha occ. eigenvalues -- -0.81991 -0.71531 -0.66651 -0.61309 -0.60521 Alpha occ. eigenvalues -- -0.56926 -0.54028 -0.53874 -0.51153 -0.49114 Alpha occ. eigenvalues -- -0.45371 -0.27208 -0.24858 Alpha virt. eigenvalues -- 0.10728 0.11268 0.24317 0.29487 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34902 0.35039 0.36258 0.36611 Alpha virt. eigenvalues -- 0.37156 0.39930 0.48481 0.50203 0.54436 Alpha virt. eigenvalues -- 0.58008 0.62539 0.82515 0.85924 0.95221 Alpha virt. eigenvalues -- 0.96849 0.98170 1.02393 1.03007 1.04024 Alpha virt. eigenvalues -- 1.04672 1.07237 1.11019 1.16488 1.23113 Alpha virt. eigenvalues -- 1.23355 1.26075 1.26848 1.31677 1.32259 Alpha virt. eigenvalues -- 1.36000 1.36220 1.36975 1.37550 1.38238 Alpha virt. eigenvalues -- 1.45050 1.45669 1.60617 1.62658 1.73080 Alpha virt. eigenvalues -- 1.77813 1.83158 2.06951 2.13518 2.38667 Alpha virt. eigenvalues -- 3.02354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280812 0.497640 -0.074929 -0.004459 -0.064081 -0.008865 2 C 0.497640 5.854533 0.439616 -0.060046 -0.503162 -0.064066 3 C -0.074929 0.439616 5.259062 0.071812 -0.060027 -0.004453 4 C -0.004459 -0.060046 0.071812 5.259169 0.439578 -0.074926 5 C -0.064081 -0.503162 -0.060027 0.439578 5.854538 0.497670 6 C -0.008865 -0.064066 -0.004453 -0.074926 0.497670 5.280750 7 H 0.391559 -0.049184 0.002066 -0.000028 0.000877 -0.001285 8 H -0.044335 0.420219 -0.044145 0.001355 -0.039470 0.001745 9 H 0.001743 -0.039471 0.001358 -0.044144 0.420218 -0.044340 10 H -0.000456 0.001139 0.000110 0.000306 -0.051933 0.396117 11 H -0.001282 0.000878 -0.000028 0.002065 -0.049184 0.391554 12 H 0.396122 -0.051954 0.000304 0.000110 0.001140 -0.000453 13 H 0.002039 -0.048443 0.390935 -0.002173 0.000394 -0.000015 14 H 0.000061 -0.053767 0.394331 -0.001667 0.001308 0.000177 15 H 0.000178 0.001310 -0.001663 0.394337 -0.053791 0.000059 16 H -0.000015 0.000393 -0.002174 0.390937 -0.048447 0.002040 7 8 9 10 11 12 1 C 0.391559 -0.044335 0.001743 -0.000456 -0.001282 0.396122 2 C -0.049184 0.420219 -0.039471 0.001139 0.000878 -0.051954 3 C 0.002066 -0.044145 0.001358 0.000110 -0.000028 0.000304 4 C -0.000028 0.001355 -0.044144 0.000306 0.002065 0.000110 5 C 0.000877 -0.039470 0.420218 -0.051933 -0.049184 0.001140 6 C -0.001285 0.001745 -0.044340 0.396117 0.391554 -0.000453 7 H 0.464642 -0.000882 0.000127 0.000004 -0.000125 -0.023695 8 H -0.000882 0.481822 -0.020603 -0.000069 0.000126 0.001971 9 H 0.000127 -0.020603 0.481832 0.001970 -0.000880 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465541 -0.023688 -0.000148 11 H -0.000125 0.000126 -0.000880 -0.023688 0.464629 0.000004 12 H -0.023695 0.001971 -0.000069 -0.000148 0.000004 0.465576 13 H -0.000052 -0.001775 0.000101 0.000001 0.000000 -0.000002 14 H 0.000024 0.002176 -0.000072 -0.000016 0.000001 0.001578 15 H 0.000001 -0.000072 0.002177 0.001578 0.000025 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002039 0.000061 0.000178 -0.000015 2 C -0.048443 -0.053767 0.001310 0.000393 3 C 0.390935 0.394331 -0.001663 -0.002174 4 C -0.002173 -0.001667 0.394337 0.390937 5 C 0.000394 0.001308 -0.053791 -0.048447 6 C -0.000015 0.000177 0.000059 0.002040 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001775 0.002176 -0.000072 0.000102 9 H 0.000101 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001578 -0.000002 11 H 0.000000 0.000001 0.000025 -0.000052 12 H -0.000002 0.001578 -0.000016 0.000001 13 H 0.473273 -0.028528 0.000009 -0.000111 14 H -0.028528 0.476637 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476692 -0.028543 16 H -0.000111 0.000009 -0.028543 0.473307 Mulliken charges: 1 1 C -0.371733 2 C -0.345634 3 C -0.372174 4 C -0.372227 5 C -0.345628 6 C -0.371710 7 H 0.215952 8 H 0.241835 9 H 0.241831 10 H 0.209546 11 H 0.215955 12 H 0.209529 13 H 0.214347 14 H 0.207902 15 H 0.207876 16 H 0.214333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053748 2 C -0.103798 3 C 0.050075 4 C 0.049981 5 C -0.103797 6 C 0.053791 APT charges: 1 1 C -0.993706 2 C -0.368030 3 C -1.069089 4 C -1.069275 5 C -0.368017 6 C -0.993525 7 H 0.555483 8 H 0.363871 9 H 0.363866 10 H 0.463746 11 H 0.555417 12 H 0.463728 13 H 0.581576 14 H 0.466197 15 H 0.466170 16 H 0.581587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025505 2 C -0.004158 3 C -0.021316 4 C -0.021517 5 C -0.004151 6 C 0.025638 Electronic spatial extent (au): = 591.8612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1644 Z= 0.3101 Tot= 0.3510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0900 YY= -36.9526 ZZ= -36.6454 XY= -0.0086 XZ= 0.0002 YZ= -0.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1940 YY= 1.9434 ZZ= 2.2506 XY= -0.0086 XZ= 0.0002 YZ= -0.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0101 YYY= 2.4449 ZZZ= -0.1746 XYY= -0.0078 XXY= -2.2171 XXZ= -5.9727 XZZ= 0.0001 YZZ= 0.2192 YYZ= 2.8324 XYZ= -0.0108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4804 YYYY= -330.2710 ZZZZ= -90.9932 XXXY= -0.1155 XXXZ= 0.0055 YYYX= 0.0308 YYYZ= 0.5889 ZZZX= 0.0003 ZZZY= -0.2382 XXYY= -104.4515 XXZZ= -74.8080 YYZZ= -71.6473 XXYZ= -1.2864 YYXZ= -0.0035 ZZXY= -0.0028 N-N= 2.286522860362D+02 E-N=-9.952533528798D+02 KE= 2.310941347844D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.229 -0.057 105.134 0.004 -2.286 48.303 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009057628 -0.056619857 0.015442021 2 6 0.136875221 -0.009880501 0.096252418 3 6 -0.002649586 0.028392838 0.011721534 4 6 -0.002563406 0.028345940 0.011781264 5 6 -0.092092071 0.061532199 -0.125827906 6 6 -0.032139630 -0.049450332 -0.006937739 7 1 -0.009407604 -0.000542364 -0.010154082 8 1 0.042997493 -0.010998512 0.030696078 9 1 -0.031782372 0.012304387 -0.041838979 10 1 0.003172960 -0.003938828 0.005822818 11 1 0.009307825 -0.006376924 0.007997523 12 1 -0.006690666 -0.000852146 -0.003755035 13 1 -0.016074707 0.003765605 -0.009254903 14 1 -0.005432566 0.006055708 -0.004307573 15 1 0.005867958 0.002528641 0.006637369 16 1 0.009668779 -0.004265855 0.015725192 ------------------------------------------------------------------- Cartesian Forces: Max 0.136875221 RMS 0.038827083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105005540 RMS 0.031781667 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13817 -0.04708 -0.03422 -0.02185 0.01250 Eigenvalues --- 0.01551 0.01662 0.02423 0.02506 0.02547 Eigenvalues --- 0.02817 0.02834 0.03175 0.03268 0.03448 Eigenvalues --- 0.05652 0.05921 0.06102 0.06135 0.06157 Eigenvalues --- 0.07090 0.07451 0.07574 0.12968 0.13347 Eigenvalues --- 0.13805 0.13856 0.26682 0.35848 0.36407 Eigenvalues --- 0.37758 0.38019 0.38162 0.38254 0.38495 Eigenvalues --- 0.38752 0.38891 0.38910 0.38943 0.41148 Eigenvalues --- 0.45405 0.685451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57840 -0.57840 -0.16716 0.16711 0.16678 D4 D20 D36 D35 D17 1 -0.16661 -0.16363 0.16347 0.16330 -0.16325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06661 -0.06661 0.01839 -0.13817 2 R2 -0.57840 0.57840 -0.00001 -0.04708 3 R3 0.00421 -0.00421 -0.01744 -0.03422 4 R4 0.00349 -0.00349 0.00000 -0.02185 5 R5 -0.06663 0.06663 0.00001 0.01250 6 R6 0.00000 0.00000 -0.00370 0.01551 7 R7 0.57840 -0.57840 -0.00001 0.01662 8 R8 -0.00420 0.00420 -0.00708 0.02423 9 R9 -0.00349 0.00349 0.00001 0.02506 10 R10 -0.06662 0.06662 0.00000 0.02547 11 R11 -0.00349 0.00349 0.00001 0.02817 12 R12 -0.00421 0.00421 -0.00032 0.02834 13 R13 0.06663 -0.06663 -0.01596 0.03175 14 R14 0.00000 0.00000 -0.00004 0.03268 15 R15 0.00349 -0.00349 -0.00001 0.03448 16 R16 0.00420 -0.00420 -0.00198 0.05652 17 A1 0.11293 -0.11293 0.00001 0.05921 18 A2 -0.01868 0.01868 0.00710 0.06102 19 A3 -0.02508 0.02508 0.00145 0.06135 20 A4 0.03633 -0.03633 -0.00001 0.06157 21 A5 0.00797 -0.00797 0.00104 0.07090 22 A6 -0.02088 0.02088 0.00000 0.07451 23 A7 0.00008 -0.00008 -0.00541 0.07574 24 A8 -0.01329 0.01329 -0.00042 0.12968 25 A9 0.01322 -0.01322 0.00002 0.13347 26 A10 -0.11280 0.11280 -0.01661 0.13805 27 A11 0.03856 -0.03856 0.00002 0.13856 28 A12 0.02993 -0.02993 0.00448 0.26682 29 A13 -0.03854 0.03854 0.00000 0.35848 30 A14 -0.00918 0.00918 0.02489 0.36407 31 A15 0.02870 -0.02870 -0.00006 0.37758 32 A16 -0.11274 0.11274 0.00001 0.38019 33 A17 -0.00904 0.00904 -0.00017 0.38162 34 A18 -0.03847 0.03847 0.00000 0.38254 35 A19 0.02993 -0.02993 -0.00166 0.38495 36 A20 0.03852 -0.03852 0.00000 0.38752 37 A21 0.02868 -0.02868 -0.00178 0.38891 38 A22 0.00006 -0.00006 -0.00010 0.38910 39 A23 0.01322 -0.01322 0.00097 0.38943 40 A24 -0.01328 0.01328 0.00001 0.41148 41 A25 0.11298 -0.11298 -0.02248 0.45405 42 A26 0.00812 -0.00812 0.14142 0.68545 43 A27 0.03640 -0.03640 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01870 0.01870 0.000001000.00000 46 A30 -0.02086 0.02086 0.000001000.00000 47 D1 0.05684 -0.05684 0.000001000.00000 48 D2 0.05629 -0.05629 0.000001000.00000 49 D3 0.16716 -0.16716 0.000001000.00000 50 D4 0.16661 -0.16661 0.000001000.00000 51 D5 -0.01405 0.01405 0.000001000.00000 52 D6 -0.01459 0.01459 0.000001000.00000 53 D7 0.00002 -0.00002 0.000001000.00000 54 D8 -0.01210 0.01210 0.000001000.00000 55 D9 -0.01075 0.01075 0.000001000.00000 56 D10 0.01071 -0.01071 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 -0.00006 0.00006 0.000001000.00000 59 D13 0.01216 -0.01216 0.000001000.00000 60 D14 0.00003 -0.00003 0.000001000.00000 61 D15 0.00139 -0.00139 0.000001000.00000 62 D16 0.05690 -0.05690 0.000001000.00000 63 D17 0.16325 -0.16325 0.000001000.00000 64 D18 -0.01296 0.01296 0.000001000.00000 65 D19 0.05728 -0.05728 0.000001000.00000 66 D20 0.16363 -0.16363 0.000001000.00000 67 D21 -0.01258 0.01258 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 -0.00687 0.00687 0.000001000.00000 70 D24 -0.00220 0.00220 0.000001000.00000 71 D25 0.00225 -0.00225 0.000001000.00000 72 D26 -0.00460 0.00460 0.000001000.00000 73 D27 0.00006 -0.00006 0.000001000.00000 74 D28 0.00681 -0.00681 0.000001000.00000 75 D29 -0.00004 0.00004 0.000001000.00000 76 D30 0.00462 -0.00462 0.000001000.00000 77 D31 -0.05707 0.05707 0.000001000.00000 78 D32 -0.05724 0.05724 0.000001000.00000 79 D33 0.01257 -0.01257 0.000001000.00000 80 D34 0.01240 -0.01240 0.000001000.00000 81 D35 -0.16330 0.16330 0.000001000.00000 82 D36 -0.16347 0.16347 0.000001000.00000 83 D37 -0.05666 0.05666 0.000001000.00000 84 D38 0.01444 -0.01444 0.000001000.00000 85 D39 -0.16711 0.16711 0.000001000.00000 86 D40 -0.05633 0.05633 0.000001000.00000 87 D41 0.01478 -0.01478 0.000001000.00000 88 D42 -0.16678 0.16678 0.000001000.00000 RFO step: Lambda0=2.405208864D-03 Lambda=-5.24386622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.08651136 RMS(Int)= 0.00643624 Iteration 2 RMS(Cart)= 0.00672959 RMS(Int)= 0.00280560 Iteration 3 RMS(Cart)= 0.00007852 RMS(Int)= 0.00280524 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00280524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 -0.07800 0.00000 -0.05085 -0.05352 2.61095 R2 4.54832 0.10501 0.00000 -0.04675 -0.04511 4.50321 R3 2.03988 -0.00527 0.00000 -0.00209 -0.00209 2.03778 R4 2.04035 -0.00457 0.00000 -0.00024 -0.00024 2.04011 R5 2.67364 -0.05025 0.00000 0.00479 0.00041 2.67404 R6 2.03512 -0.02394 0.00000 -0.00972 -0.00972 2.02540 R7 4.48219 0.08138 0.00000 0.00680 0.00515 4.48734 R8 2.03986 -0.00379 0.00000 -0.00443 -0.00443 2.03542 R9 2.04035 -0.00312 0.00000 -0.00025 -0.00025 2.04009 R10 2.67357 -0.05019 0.00000 -0.02704 -0.02233 2.65124 R11 2.04035 -0.00311 0.00000 -0.00629 -0.00629 2.03407 R12 2.03988 -0.00379 0.00000 -0.00176 -0.00176 2.03812 R13 2.66453 -0.07805 0.00000 0.00956 0.01189 2.67642 R14 2.03512 -0.02394 0.00000 0.01183 0.01183 2.04695 R15 2.04035 -0.00457 0.00000 -0.00507 -0.00507 2.03528 R16 2.03986 -0.00527 0.00000 -0.00278 -0.00278 2.03708 A1 1.42633 0.03635 0.00000 -0.06229 -0.06130 1.36503 A2 2.10957 -0.00265 0.00000 0.00926 0.00712 2.11668 A3 2.09074 -0.00642 0.00000 0.01062 0.01241 2.10315 A4 1.72720 0.01320 0.00000 0.01432 0.01338 1.74058 A5 1.92480 -0.04797 0.00000 0.02177 0.02223 1.94703 A6 2.00913 0.00781 0.00000 -0.00829 -0.00856 2.00058 A7 2.17843 0.04630 0.00000 -0.00342 -0.00282 2.17561 A8 2.05311 -0.02358 0.00000 -0.04924 -0.04968 2.00344 A9 2.05159 -0.02298 0.00000 0.05243 0.05203 2.10362 A10 1.43916 0.04238 0.00000 0.03919 0.03697 1.47613 A11 2.09467 -0.00827 0.00000 0.03667 0.03801 2.13268 A12 2.07568 -0.00936 0.00000 -0.05329 -0.05288 2.02280 A13 1.90776 0.00813 0.00000 -0.04778 -0.04673 1.86103 A14 1.91794 -0.04764 0.00000 0.00355 0.00428 1.92222 A15 1.94618 0.01423 0.00000 0.01817 0.01762 1.96380 A16 1.43931 0.04237 0.00000 0.01687 0.02911 1.46842 A17 1.91820 -0.04765 0.00000 -0.08758 -0.09215 1.82605 A18 1.90797 0.00814 0.00000 -0.00088 -0.00409 1.90388 A19 2.07550 -0.00936 0.00000 0.04116 0.03932 2.11482 A20 2.09463 -0.00828 0.00000 -0.02202 -0.02470 2.06993 A21 1.94602 0.01424 0.00000 0.02369 0.02375 1.96977 A22 2.17844 0.04630 0.00000 -0.10432 -0.10773 2.07071 A23 2.05163 -0.02297 0.00000 0.00087 -0.00026 2.05138 A24 2.05305 -0.02359 0.00000 0.10214 0.09907 2.15213 A25 1.42618 0.03636 0.00000 0.13781 0.14611 1.57229 A26 1.92453 -0.04797 0.00000 -0.11003 -0.10901 1.81552 A27 1.72695 0.01320 0.00000 0.00061 -0.00696 1.72000 A28 2.09091 -0.00642 0.00000 -0.02482 -0.02349 2.06741 A29 2.10958 -0.00264 0.00000 -0.00074 -0.00262 2.10696 A30 2.00923 0.00781 0.00000 0.01335 0.01230 2.02153 D1 1.83668 -0.06548 0.00000 -0.00585 -0.00433 1.83235 D2 -1.29307 -0.03886 0.00000 0.01766 0.01853 -1.27455 D3 -2.77914 -0.02851 0.00000 -0.02646 -0.02566 -2.80480 D4 0.37429 -0.00188 0.00000 -0.00296 -0.00280 0.37149 D5 -0.06023 -0.03009 0.00000 0.00320 0.00379 -0.05645 D6 3.09320 -0.00347 0.00000 0.02671 0.02664 3.11984 D7 -0.00006 0.00000 0.00000 0.02380 0.01808 0.01803 D8 -2.07332 -0.00379 0.00000 0.00728 0.00678 -2.06654 D9 2.09661 -0.00015 0.00000 0.03645 0.03533 2.13194 D10 -2.09670 0.00014 0.00000 0.02160 0.01765 -2.07905 D11 2.11322 -0.00365 0.00000 0.00508 0.00635 2.11957 D12 -0.00004 -0.00001 0.00000 0.03424 0.03491 0.03486 D13 2.07309 0.00380 0.00000 0.01466 0.01074 2.08383 D14 -0.00017 0.00000 0.00000 -0.00187 -0.00056 -0.00073 D15 -2.11343 0.00365 0.00000 0.02730 0.02799 -2.08544 D16 -1.84307 0.06269 0.00000 -0.00206 0.00002 -1.84305 D17 2.55553 0.02977 0.00000 0.02928 0.03012 2.58564 D18 0.05233 0.03060 0.00000 0.02064 0.02051 0.07285 D19 1.28669 0.03609 0.00000 -0.02617 -0.02471 1.26198 D20 -0.59790 0.00316 0.00000 0.00517 0.00538 -0.59252 D21 -3.10109 0.00400 0.00000 -0.00347 -0.00422 -3.10532 D22 -0.00005 0.00000 0.00000 -0.11793 -0.11726 -0.11731 D23 2.06102 0.00237 0.00000 -0.07218 -0.07128 1.98975 D24 -2.08098 -0.00547 0.00000 -0.10007 -0.10052 -2.18150 D25 2.08088 0.00547 0.00000 -0.06833 -0.06858 2.01230 D26 -2.14124 0.00784 0.00000 -0.02258 -0.02259 -2.16384 D27 -0.00006 -0.00001 0.00000 -0.05046 -0.05184 -0.05190 D28 -2.06124 -0.00237 0.00000 -0.07466 -0.07411 -2.13535 D29 -0.00017 0.00000 0.00000 -0.02892 -0.02812 -0.02830 D30 2.14101 -0.00784 0.00000 -0.05680 -0.05737 2.08364 D31 1.84322 -0.06270 0.00000 -0.17566 -0.17329 1.66993 D32 -1.28654 -0.03609 0.00000 -0.04193 -0.04645 -1.33299 D33 -0.05255 -0.03060 0.00000 -0.08652 -0.08502 -0.13757 D34 3.10088 -0.00399 0.00000 0.04720 0.04182 -3.14049 D35 -2.55505 -0.02979 0.00000 -0.16822 -0.16343 -2.71848 D36 0.59838 -0.00318 0.00000 -0.03450 -0.03659 0.56179 D37 -1.83653 0.06547 0.00000 0.15913 0.15343 -1.68309 D38 0.05999 0.03010 0.00000 0.10780 0.10775 0.16773 D39 2.77966 0.02849 0.00000 0.07753 0.07494 2.85461 D40 1.29322 0.03885 0.00000 0.02468 0.01808 1.31130 D41 -3.09345 0.00347 0.00000 -0.02665 -0.02761 -3.12106 D42 -0.37377 0.00187 0.00000 -0.05692 -0.06041 -0.43418 Item Value Threshold Converged? Maximum Force 0.105006 0.000450 NO RMS Force 0.031782 0.000300 NO Maximum Displacement 0.385840 0.001800 NO RMS Displacement 0.087515 0.001200 NO Predicted change in Energy=-4.536466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051134 2.259792 1.466765 2 6 0 0.329849 1.082056 1.507437 3 6 0 0.739208 -0.133222 0.909217 4 6 0 -0.923667 0.365514 -0.710911 5 6 0 -1.244584 1.422523 0.154006 6 6 0 -0.689237 2.700343 -0.100302 7 1 0 0.866392 3.054088 2.172313 8 1 0 -0.613467 1.150008 2.011702 9 1 0 -1.798384 1.182952 1.053578 10 1 0 -0.169291 2.858066 -1.030226 11 1 0 -1.102004 3.582163 0.362349 12 1 0 2.023513 2.290943 0.998792 13 1 0 0.484575 -1.092807 1.326953 14 1 0 1.717112 -0.127738 0.451891 15 1 0 -0.374170 0.537106 -1.620420 16 1 0 -1.605580 -0.466866 -0.784087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381655 0.000000 3 C 2.476828 1.415042 0.000000 4 C 3.497199 2.646847 2.374596 0.000000 5 C 2.773928 2.103932 2.631752 1.402974 0.000000 6 C 2.382997 2.498442 3.329967 2.424712 1.416300 7 H 1.078348 2.149152 3.430822 4.329633 3.345413 8 H 2.073516 1.071795 2.166076 2.850311 1.980809 9 H 3.074095 2.178426 2.862259 2.132312 1.083198 10 H 2.842945 3.137369 3.678942 2.623711 2.149288 11 H 2.757608 3.100316 4.182489 3.395662 2.174345 12 H 1.079579 2.142108 2.744821 3.913596 3.485437 13 H 3.403007 2.187817 1.077100 2.874498 3.269967 14 H 2.678394 2.121857 1.079571 2.927306 3.356142 15 H 3.811804 3.252092 2.843943 1.076382 2.165680 16 H 4.422570 3.375814 2.911465 1.078525 2.140123 6 7 8 9 10 6 C 0.000000 7 H 2.776670 0.000000 8 H 2.621038 2.416878 0.000000 9 H 2.205476 3.442928 1.524177 0.000000 10 H 1.077023 3.371546 3.516827 3.130844 0.000000 11 H 1.077974 2.725695 2.978994 2.592095 1.825797 12 H 2.955441 1.816169 3.046536 3.979641 3.040877 13 H 4.219347 4.249372 2.589363 3.235076 4.646852 14 H 3.754128 3.715857 3.081760 3.799822 3.830171 15 H 2.662634 4.717947 3.691236 3.097703 2.403572 16 H 3.367263 5.219968 3.378610 2.477112 3.630245 11 12 13 14 15 11 H 0.000000 12 H 3.441099 0.000000 13 H 5.030213 3.731727 0.000000 14 H 4.660343 2.498600 1.793388 0.000000 15 H 3.705872 3.960443 3.475783 3.018270 0.000000 16 H 4.238223 4.894332 3.035958 3.561311 1.795490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659112 0.617992 -0.199258 2 6 0 0.929862 -0.365742 0.440610 3 6 0 0.552572 -1.597260 -0.145358 4 6 0 -1.609976 -0.622954 -0.258578 5 6 0 -1.023015 0.416130 0.479065 6 6 0 -0.534177 1.549605 -0.215325 7 1 0 2.177581 1.382158 0.357583 8 1 0 0.624453 -0.121412 1.438495 9 1 0 -0.851661 0.245863 1.534985 10 1 0 -0.767326 1.650141 -1.261992 11 1 0 -0.322271 2.467413 0.308845 12 1 0 2.030655 0.460826 -1.200630 13 1 0 0.453601 -2.501075 0.432108 14 1 0 0.929773 -1.781357 -1.139994 15 1 0 -1.805554 -0.517062 -1.311732 16 1 0 -2.315518 -1.272121 0.235396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4844040 3.7931720 2.4119077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8805656494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976655 0.004110 0.016087 0.214173 Ang= 24.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724355. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.482083894 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003291885 -0.028614653 0.003399764 2 6 0.105729235 -0.020954339 0.071953423 3 6 -0.001656441 0.030532216 0.008247503 4 6 -0.011948702 0.012188513 0.021413910 5 6 -0.049337903 0.046763781 -0.110264065 6 6 -0.040155932 -0.036726097 0.006058595 7 1 -0.008794490 -0.000257109 -0.008507871 8 1 0.026610361 -0.011441775 0.020350405 9 1 -0.016870893 0.012372429 -0.029002375 10 1 0.001821558 -0.002610826 0.005052529 11 1 0.008141256 -0.004528871 0.006647230 12 1 -0.005542248 -0.000731722 -0.002874825 13 1 -0.014739552 0.004854119 -0.005797760 14 1 -0.004248001 0.001287495 -0.004114724 15 1 0.003561382 0.004300412 0.006002435 16 1 0.010722254 -0.006433576 0.011435826 ------------------------------------------------------------------- Cartesian Forces: Max 0.110264065 RMS 0.029832773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073227945 RMS 0.023287971 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 --- -0.13656 -0.04023 -0.03231 -0.00363 0.01339 Eigenvalues --- 0.01515 0.01674 0.02412 0.02503 0.02551 Eigenvalues --- 0.02813 0.02826 0.03129 0.03272 0.03620 Eigenvalues --- 0.05647 0.05928 0.06091 0.06130 0.06156 Eigenvalues --- 0.07071 0.07441 0.07583 0.12891 0.13314 Eigenvalues --- 0.13814 0.14367 0.26673 0.35881 0.36394 Eigenvalues --- 0.37822 0.38017 0.38162 0.38258 0.38496 Eigenvalues --- 0.38751 0.38891 0.38922 0.38944 0.41131 Eigenvalues --- 0.45529 0.695361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 1 0.57472 -0.57337 0.17030 0.17008 -0.16951 D4 D39 D20 D3 D36 1 -0.16809 0.16783 -0.16748 -0.16672 0.16589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06079 -0.06079 0.01127 -0.13656 2 R2 -0.57472 0.57472 -0.00617 -0.04023 3 R3 0.00411 -0.00411 0.01688 -0.03231 4 R4 0.00346 -0.00346 0.00041 -0.00363 5 R5 -0.06880 0.06880 0.00098 0.01339 6 R6 -0.00035 0.00035 0.00303 0.01515 7 R7 0.57337 -0.57337 0.00113 0.01674 8 R8 -0.00434 0.00434 0.00654 0.02412 9 R9 -0.00348 0.00348 -0.00004 0.02503 10 R10 -0.06429 0.06429 0.00049 0.02551 11 R11 -0.00370 0.00370 0.00030 0.02813 12 R12 -0.00425 0.00425 0.00041 0.02826 13 R13 0.06973 -0.06973 -0.01311 0.03129 14 R14 0.00043 -0.00043 0.00113 0.03272 15 R15 0.00328 -0.00328 -0.00074 0.03620 16 R16 0.00408 -0.00408 0.00118 0.05647 17 A1 0.10389 -0.10389 0.00086 0.05928 18 A2 -0.01462 0.01462 0.00607 0.06091 19 A3 -0.02190 0.02190 -0.00120 0.06130 20 A4 0.03675 -0.03675 -0.00005 0.06156 21 A5 0.01218 -0.01218 0.00021 0.07071 22 A6 -0.02165 0.02165 0.00040 0.07441 23 A7 -0.00106 0.00106 -0.00358 0.07583 24 A8 -0.01460 0.01460 -0.00031 0.12891 25 A9 0.01560 -0.01560 0.00133 0.13314 26 A10 -0.11431 0.11431 -0.00664 0.13814 27 A11 0.03902 -0.03902 -0.00668 0.14367 28 A12 0.03040 -0.03040 -0.00028 0.26673 29 A13 -0.03438 0.03438 0.00238 0.35881 30 A14 -0.01464 0.01464 0.01882 0.36394 31 A15 0.02886 -0.02886 -0.00286 0.37822 32 A16 -0.10571 0.10571 0.00028 0.38017 33 A17 -0.01308 0.01308 -0.00013 0.38162 34 A18 -0.04208 0.04208 -0.00064 0.38258 35 A19 0.02337 -0.02337 -0.00174 0.38496 36 A20 0.03609 -0.03609 -0.00006 0.38751 37 A21 0.02651 -0.02651 -0.00147 0.38891 38 A22 -0.00185 0.00185 0.00167 0.38922 39 A23 0.01212 -0.01212 0.00028 0.38944 40 A24 -0.01070 0.01070 -0.00140 0.41131 41 A25 0.12208 -0.12208 -0.01343 0.45529 42 A26 0.00704 -0.00704 0.10317 0.69536 43 A27 0.03443 -0.03443 0.000001000.00000 44 A28 -0.02532 0.02532 0.000001000.00000 45 A29 -0.02823 0.02823 0.000001000.00000 46 A30 -0.01933 0.01933 0.000001000.00000 47 D1 0.05925 -0.05925 0.000001000.00000 48 D2 0.06063 -0.06063 0.000001000.00000 49 D3 0.16672 -0.16672 0.000001000.00000 50 D4 0.16809 -0.16809 0.000001000.00000 51 D5 -0.01274 0.01274 0.000001000.00000 52 D6 -0.01137 0.01137 0.000001000.00000 53 D7 -0.00249 0.00249 0.000001000.00000 54 D8 -0.01225 0.01225 0.000001000.00000 55 D9 -0.00642 0.00642 0.000001000.00000 56 D10 0.00970 -0.00970 0.000001000.00000 57 D11 -0.00006 0.00006 0.000001000.00000 58 D12 0.00576 -0.00576 0.000001000.00000 59 D13 0.00860 -0.00860 0.000001000.00000 60 D14 -0.00117 0.00117 0.000001000.00000 61 D15 0.00466 -0.00466 0.000001000.00000 62 D16 0.06028 -0.06028 0.000001000.00000 63 D17 0.16951 -0.16951 0.000001000.00000 64 D18 -0.00886 0.00886 0.000001000.00000 65 D19 0.05825 -0.05825 0.000001000.00000 66 D20 0.16748 -0.16748 0.000001000.00000 67 D21 -0.01089 0.01089 0.000001000.00000 68 D22 -0.00650 0.00650 0.000001000.00000 69 D23 -0.00844 0.00844 0.000001000.00000 70 D24 -0.00616 0.00616 0.000001000.00000 71 D25 -0.00173 0.00173 0.000001000.00000 72 D26 -0.00366 0.00366 0.000001000.00000 73 D27 -0.00139 0.00139 0.000001000.00000 74 D28 0.00335 -0.00335 0.000001000.00000 75 D29 0.00142 -0.00142 0.000001000.00000 76 D30 0.00369 -0.00369 0.000001000.00000 77 D31 -0.06760 0.06760 0.000001000.00000 78 D32 -0.06341 0.06341 0.000001000.00000 79 D33 0.00992 -0.00992 0.000001000.00000 80 D34 0.01411 -0.01411 0.000001000.00000 81 D35 -0.17008 0.17008 0.000001000.00000 82 D36 -0.16589 0.16589 0.000001000.00000 83 D37 -0.05692 0.05692 0.000001000.00000 84 D38 0.01606 -0.01606 0.000001000.00000 85 D39 -0.16783 0.16783 0.000001000.00000 86 D40 -0.05939 0.05939 0.000001000.00000 87 D41 0.01359 -0.01359 0.000001000.00000 88 D42 -0.17030 0.17030 0.000001000.00000 RFO step: Lambda0=9.243810443D-04 Lambda=-4.62968358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.08236312 RMS(Int)= 0.00807152 Iteration 2 RMS(Cart)= 0.00826863 RMS(Int)= 0.00319203 Iteration 3 RMS(Cart)= 0.00015303 RMS(Int)= 0.00319102 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00319102 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00319102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.04846 0.00000 -0.00269 0.00144 2.61239 R2 4.50321 0.07323 0.00000 -0.10595 -0.10603 4.39718 R3 2.03778 -0.00425 0.00000 -0.00134 -0.00134 2.03644 R4 2.04011 -0.00377 0.00000 -0.00473 -0.00473 2.03538 R5 2.67404 -0.04127 0.00000 0.00428 0.00789 2.68194 R6 2.02540 -0.01457 0.00000 0.01253 0.01253 2.03792 R7 4.48734 0.05448 0.00000 -0.08991 -0.08990 4.39743 R8 2.03542 -0.00309 0.00000 -0.00122 -0.00122 2.03420 R9 2.04009 -0.00210 0.00000 -0.00497 -0.00497 2.03512 R10 2.65124 -0.03700 0.00000 -0.00254 -0.00590 2.64534 R11 2.03407 -0.00257 0.00000 -0.00153 -0.00153 2.03254 R12 2.03812 -0.00259 0.00000 -0.00316 -0.00316 2.03495 R13 2.67642 -0.05517 0.00000 -0.01176 -0.01600 2.66042 R14 2.04695 -0.01820 0.00000 -0.00887 -0.00887 2.03808 R15 2.03528 -0.00387 0.00000 -0.00105 -0.00105 2.03422 R16 2.03708 -0.00397 0.00000 -0.00221 -0.00221 2.03486 A1 1.36503 0.02846 0.00000 0.07630 0.09072 1.45575 A2 2.11668 -0.00102 0.00000 -0.00332 -0.00621 2.11047 A3 2.10315 -0.00660 0.00000 -0.00443 -0.00487 2.09829 A4 1.74058 0.00690 0.00000 0.02561 0.01836 1.75894 A5 1.94703 -0.03489 0.00000 -0.09901 -0.10210 1.84493 A6 2.00058 0.00693 0.00000 0.00619 0.00770 2.00828 A7 2.17561 0.03441 0.00000 -0.13403 -0.13955 2.03606 A8 2.00344 -0.01520 0.00000 0.05854 0.05539 2.05883 A9 2.10362 -0.01982 0.00000 0.07051 0.06686 2.17048 A10 1.47613 0.03029 0.00000 0.07632 0.08994 1.56607 A11 2.13268 -0.00728 0.00000 -0.01003 -0.01157 2.12111 A12 2.02280 -0.00449 0.00000 -0.00397 -0.00547 2.01733 A13 1.86103 0.00440 0.00000 -0.00959 -0.01719 1.84384 A14 1.92222 -0.03448 0.00000 -0.07928 -0.08128 1.84094 A15 1.96380 0.01001 0.00000 0.01937 0.01989 1.98369 A16 1.46842 0.03467 0.00000 0.02605 0.02853 1.49696 A17 1.82605 -0.03710 0.00000 -0.01998 -0.02060 1.80545 A18 1.90388 0.00307 0.00000 -0.04459 -0.04593 1.85795 A19 2.11482 -0.00774 0.00000 -0.02531 -0.02427 2.09055 A20 2.06993 -0.00404 0.00000 0.02963 0.02839 2.09832 A21 1.96977 0.01063 0.00000 0.01488 0.01428 1.98406 A22 2.07071 0.03043 0.00000 -0.06233 -0.06424 2.00647 A23 2.05138 -0.01481 0.00000 0.01810 0.01678 2.06816 A24 2.15213 -0.01859 0.00000 0.03109 0.02931 2.18144 A25 1.57229 0.02902 0.00000 0.03282 0.03454 1.60683 A26 1.81552 -0.03768 0.00000 -0.01409 -0.01378 1.80174 A27 1.72000 0.00917 0.00000 -0.00029 -0.00218 1.71782 A28 2.06741 -0.00264 0.00000 -0.02976 -0.02926 2.03815 A29 2.10696 -0.00319 0.00000 0.02436 0.02324 2.13020 A30 2.02153 0.00507 0.00000 -0.00226 -0.00205 2.01948 D1 1.83235 -0.04711 0.00000 -0.18032 -0.17373 1.65862 D2 -1.27455 -0.02629 0.00000 -0.01683 -0.01566 -1.29021 D3 -2.80480 -0.02190 0.00000 -0.10424 -0.09814 -2.90294 D4 0.37149 -0.00108 0.00000 0.05925 0.05993 0.43142 D5 -0.05645 -0.02247 0.00000 -0.10758 -0.10642 -0.16286 D6 3.11984 -0.00165 0.00000 0.05592 0.05165 -3.11169 D7 0.01803 -0.00097 0.00000 -0.06989 -0.06711 -0.04908 D8 -2.06654 -0.00119 0.00000 -0.04635 -0.04444 -2.11097 D9 2.13194 0.00175 0.00000 -0.03939 -0.03722 2.09472 D10 -2.07905 -0.00114 0.00000 -0.06874 -0.06971 -2.14876 D11 2.11957 -0.00136 0.00000 -0.04520 -0.04704 2.07254 D12 0.03486 0.00159 0.00000 -0.03824 -0.03982 -0.00496 D13 2.08383 0.00234 0.00000 -0.04664 -0.04558 2.03826 D14 -0.00073 0.00212 0.00000 -0.02309 -0.02291 -0.02364 D15 -2.08544 0.00507 0.00000 -0.01614 -0.01569 -2.10113 D16 -1.84305 0.04740 0.00000 0.18870 0.18335 -1.65970 D17 2.58564 0.02378 0.00000 0.15297 0.14820 2.73384 D18 0.07285 0.02325 0.00000 0.13685 0.13627 0.20912 D19 1.26198 0.02563 0.00000 0.01583 0.01349 1.27546 D20 -0.59252 0.00201 0.00000 -0.01990 -0.02166 -0.61418 D21 -3.10532 0.00148 0.00000 -0.03601 -0.03359 -3.13891 D22 -0.11731 0.00299 0.00000 0.03798 0.03458 -0.08272 D23 1.98975 0.00207 0.00000 0.01741 0.01543 2.00518 D24 -2.18150 -0.00464 0.00000 0.00086 -0.00079 -2.18229 D25 2.01230 0.00457 0.00000 0.04913 0.04830 2.06059 D26 -2.16384 0.00365 0.00000 0.02855 0.02915 -2.13469 D27 -0.05190 -0.00306 0.00000 0.01201 0.01293 -0.03897 D28 -2.13535 -0.00072 0.00000 0.02025 0.01865 -2.11670 D29 -0.02830 -0.00163 0.00000 -0.00032 -0.00050 -0.02879 D30 2.08364 -0.00835 0.00000 -0.01687 -0.01672 2.06692 D31 1.66993 -0.04859 0.00000 -0.06620 -0.06529 1.60464 D32 -1.33299 -0.02417 0.00000 0.03213 0.03161 -1.30137 D33 -0.13757 -0.02561 0.00000 -0.05738 -0.05685 -0.19442 D34 -3.14049 -0.00119 0.00000 0.04095 0.04005 -3.10043 D35 -2.71848 -0.02665 0.00000 -0.10081 -0.09966 -2.81814 D36 0.56179 -0.00222 0.00000 -0.00247 -0.00275 0.55903 D37 -1.68309 0.05325 0.00000 0.07721 0.07637 -1.60672 D38 0.16773 0.02595 0.00000 0.07487 0.07467 0.24241 D39 2.85461 0.02536 0.00000 0.05515 0.05427 2.90888 D40 1.31130 0.02798 0.00000 -0.02888 -0.02950 1.28180 D41 -3.12106 0.00067 0.00000 -0.03123 -0.03120 3.13093 D42 -0.43418 0.00009 0.00000 -0.05094 -0.05160 -0.48578 Item Value Threshold Converged? Maximum Force 0.073228 0.000450 NO RMS Force 0.023288 0.000300 NO Maximum Displacement 0.362337 0.001800 NO RMS Displacement 0.085569 0.001200 NO Predicted change in Energy=-3.812456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017623 2.219801 1.438273 2 6 0 0.297955 1.058522 1.649440 3 6 0 0.706679 -0.086040 0.916565 4 6 0 -0.891216 0.395387 -0.705158 5 6 0 -1.293626 1.430633 0.146850 6 6 0 -0.674788 2.672161 -0.093239 7 1 0 0.917871 3.061772 2.103432 8 1 0 -0.624599 1.129035 2.203442 9 1 0 -1.849999 1.178605 1.035729 10 1 0 -0.143560 2.777405 -1.023560 11 1 0 -1.040805 3.586698 0.341686 12 1 0 1.929859 2.195838 0.866132 13 1 0 0.483130 -1.082266 1.257609 14 1 0 1.657150 -0.003412 0.416989 15 1 0 -0.302846 0.619453 -1.577208 16 1 0 -1.497426 -0.488670 -0.807927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382419 0.000000 3 C 2.384485 1.419219 0.000000 4 C 3.400949 2.719928 2.327021 0.000000 5 C 2.762685 2.220219 2.625639 1.399853 0.000000 6 C 2.326889 2.566513 3.245894 2.367485 1.407833 7 H 1.077638 2.145558 3.370754 4.274411 3.373358 8 H 2.114745 1.078423 2.214670 3.011525 2.183604 9 H 3.077237 2.237134 2.854844 2.136208 1.078506 10 H 2.778469 3.208493 3.561784 2.516819 2.122806 11 H 2.703337 3.145500 4.107699 3.361953 2.179563 12 H 1.077077 2.137796 2.589532 3.697167 3.390245 13 H 3.349921 2.184215 1.076454 2.815092 3.271897 14 H 2.528773 2.119918 1.076939 2.812904 3.291891 15 H 3.660311 3.311344 2.781324 1.075573 2.147566 16 H 4.325124 3.414066 2.827377 1.076851 2.153337 6 7 8 9 10 6 C 0.000000 7 H 2.741117 0.000000 8 H 2.767399 2.474811 0.000000 9 H 2.210520 3.513889 1.693404 0.000000 10 H 1.076465 3.314451 3.655416 3.115890 0.000000 11 H 1.076804 2.686206 3.111184 2.633515 1.823157 12 H 2.816285 1.817932 3.074366 3.918017 2.864999 13 H 4.154670 4.251761 2.647927 3.256418 4.526978 14 H 3.585660 3.575749 3.111307 3.752346 3.612573 15 H 2.560101 4.582814 3.828383 3.087681 2.233529 16 H 3.343406 5.187997 3.528050 2.510614 3.542131 11 12 13 14 15 11 H 0.000000 12 H 3.321803 0.000000 13 H 4.996050 3.604476 0.000000 14 H 4.491495 2.261150 1.802468 0.000000 15 H 3.609887 3.666043 3.398499 2.864676 0.000000 16 H 4.258960 4.664262 2.922567 3.418662 1.801875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545084 0.722532 -0.245910 2 6 0 1.041324 -0.312513 0.519590 3 6 0 0.666365 -1.492949 -0.173345 4 6 0 -1.530143 -0.729762 -0.262374 5 6 0 -1.081025 0.339412 0.521684 6 6 0 -0.657921 1.470371 -0.202131 7 1 0 2.050116 1.556221 0.213664 8 1 0 0.793727 -0.106234 1.548736 9 1 0 -0.878195 0.162090 1.565998 10 1 0 -0.926218 1.507680 -1.243957 11 1 0 -0.491777 2.422882 0.271816 12 1 0 1.778659 0.564206 -1.285367 13 1 0 0.622242 -2.447114 0.323016 14 1 0 0.991303 -1.553644 -1.198298 15 1 0 -1.702321 -0.585494 -1.314229 16 1 0 -2.139635 -1.503140 0.173533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867095 3.7747199 2.4876012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7005166444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 -0.003761 -0.009203 -0.041610 Ang= -4.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515409348 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015999233 -0.012616910 0.015109865 2 6 0.098412492 -0.018962141 0.026300706 3 6 -0.016629567 0.018455385 0.021598640 4 6 -0.012281522 0.003145401 0.024351367 5 6 -0.018558203 0.034854738 -0.096179067 6 6 -0.035042792 -0.022236216 0.011176097 7 1 -0.007007905 0.001216092 -0.007308716 8 1 0.021587413 -0.010613500 0.010624767 9 1 -0.011654671 0.011237030 -0.020091967 10 1 0.001845302 0.000613712 0.004720097 11 1 0.005552966 -0.004105316 0.005998512 12 1 -0.004509251 -0.000851551 -0.000926431 13 1 -0.011689113 0.002554357 -0.006348231 14 1 -0.003649313 0.000107138 -0.002916517 15 1 0.001532517 0.001887957 0.004092397 16 1 0.008090881 -0.004686175 0.009798480 ------------------------------------------------------------------- Cartesian Forces: Max 0.098412492 RMS 0.024099857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049872458 RMS 0.018411939 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13629 -0.03612 -0.01484 0.00266 0.01362 Eigenvalues --- 0.01614 0.01742 0.02389 0.02499 0.02547 Eigenvalues --- 0.02812 0.02822 0.03067 0.03303 0.03596 Eigenvalues --- 0.05636 0.05926 0.06114 0.06150 0.06189 Eigenvalues --- 0.07063 0.07437 0.07720 0.12520 0.13143 Eigenvalues --- 0.13901 0.16704 0.26624 0.35899 0.36395 Eigenvalues --- 0.37819 0.38016 0.38163 0.38256 0.38508 Eigenvalues --- 0.38750 0.38892 0.38920 0.38943 0.41118 Eigenvalues --- 0.46006 0.695111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 1 0.57223 -0.56656 -0.17525 0.17449 0.17281 D4 D39 D36 D3 D20 1 -0.17109 0.17079 0.16872 -0.16758 -0.16742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06150 -0.06150 0.00732 -0.13629 2 R2 -0.57223 0.57223 0.00385 -0.03612 3 R3 0.00409 -0.00409 0.01647 -0.01484 4 R4 0.00334 -0.00334 -0.00631 0.00266 5 R5 -0.06821 0.06821 0.00033 0.01362 6 R6 0.00007 -0.00007 0.00145 0.01614 7 R7 0.56656 -0.56656 -0.00011 0.01742 8 R8 -0.00430 0.00430 0.00641 0.02389 9 R9 -0.00359 0.00359 -0.00009 0.02499 10 R10 -0.06407 0.06407 0.00037 0.02547 11 R11 -0.00365 0.00365 0.00021 0.02812 12 R12 -0.00429 0.00429 -0.00094 0.02822 13 R13 0.06882 -0.06882 0.01082 0.03067 14 R14 0.00007 -0.00007 -0.00273 0.03303 15 R15 0.00331 -0.00331 -0.00081 0.03596 16 R16 0.00405 -0.00405 0.00051 0.05636 17 A1 0.10504 -0.10504 0.00103 0.05926 18 A2 -0.02209 0.02209 0.00217 0.06114 19 A3 -0.01822 0.01822 -0.00149 0.06150 20 A4 0.03645 -0.03645 0.00407 0.06189 21 A5 0.01391 -0.01391 0.00003 0.07063 22 A6 -0.02030 0.02030 0.00064 0.07437 23 A7 -0.00450 0.00450 -0.00239 0.07720 24 A8 -0.01403 0.01403 -0.00017 0.12520 25 A9 0.01748 -0.01748 -0.00024 0.13143 26 A10 -0.10926 0.10926 0.00181 0.13901 27 A11 0.04120 -0.04120 -0.00149 0.16704 28 A12 0.02859 -0.02859 -0.00322 0.26624 29 A13 -0.03363 0.03363 0.00176 0.35899 30 A14 -0.02226 0.02226 0.01566 0.36395 31 A15 0.02831 -0.02831 -0.00269 0.37819 32 A16 -0.10228 0.10228 0.00022 0.38016 33 A17 -0.01903 0.01903 -0.00036 0.38163 34 A18 -0.03911 0.03911 0.00046 0.38256 35 A19 0.02019 -0.02019 -0.00218 0.38508 36 A20 0.03464 -0.03464 0.00013 0.38750 37 A21 0.02498 -0.02498 -0.00129 0.38892 38 A22 -0.00313 0.00313 0.00152 0.38920 39 A23 0.01430 -0.01430 -0.00004 0.38943 40 A24 -0.01210 0.01210 -0.00052 0.41118 41 A25 0.11779 -0.11779 -0.00622 0.46006 42 A26 0.01519 -0.01519 0.08123 0.69511 43 A27 0.03067 -0.03067 0.000001000.00000 44 A28 -0.02658 0.02658 0.000001000.00000 45 A29 -0.02947 0.02947 0.000001000.00000 46 A30 -0.02014 0.02014 0.000001000.00000 47 D1 0.06271 -0.06271 0.000001000.00000 48 D2 0.06622 -0.06622 0.000001000.00000 49 D3 0.16758 -0.16758 0.000001000.00000 50 D4 0.17109 -0.17109 0.000001000.00000 51 D5 -0.01291 0.01291 0.000001000.00000 52 D6 -0.00940 0.00940 0.000001000.00000 53 D7 -0.00262 0.00262 0.000001000.00000 54 D8 -0.01118 0.01118 0.000001000.00000 55 D9 -0.00495 0.00495 0.000001000.00000 56 D10 0.00462 -0.00462 0.000001000.00000 57 D11 -0.00394 0.00394 0.000001000.00000 58 D12 0.00229 -0.00229 0.000001000.00000 59 D13 0.00590 -0.00590 0.000001000.00000 60 D14 -0.00266 0.00266 0.000001000.00000 61 D15 0.00357 -0.00357 0.000001000.00000 62 D16 0.07295 -0.07295 0.000001000.00000 63 D17 0.17525 -0.17525 0.000001000.00000 64 D18 -0.00242 0.00242 0.000001000.00000 65 D19 0.06513 -0.06513 0.000001000.00000 66 D20 0.16742 -0.16742 0.000001000.00000 67 D21 -0.01025 0.01025 0.000001000.00000 68 D22 -0.00124 0.00124 0.000001000.00000 69 D23 -0.00525 0.00525 0.000001000.00000 70 D24 -0.00353 0.00353 0.000001000.00000 71 D25 0.00019 -0.00019 0.000001000.00000 72 D26 -0.00382 0.00382 0.000001000.00000 73 D27 -0.00209 0.00209 0.000001000.00000 74 D28 0.00537 -0.00537 0.000001000.00000 75 D29 0.00136 -0.00136 0.000001000.00000 76 D30 0.00308 -0.00308 0.000001000.00000 77 D31 -0.07248 0.07248 0.000001000.00000 78 D32 -0.06671 0.06671 0.000001000.00000 79 D33 0.00665 -0.00665 0.000001000.00000 80 D34 0.01242 -0.01242 0.000001000.00000 81 D35 -0.17449 0.17449 0.000001000.00000 82 D36 -0.16872 0.16872 0.000001000.00000 83 D37 -0.06298 0.06298 0.000001000.00000 84 D38 0.01247 -0.01247 0.000001000.00000 85 D39 -0.17079 0.17079 0.000001000.00000 86 D40 -0.06500 0.06500 0.000001000.00000 87 D41 0.01045 -0.01045 0.000001000.00000 88 D42 -0.17281 0.17281 0.000001000.00000 RFO step: Lambda0=3.924203475D-04 Lambda=-3.73937135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08037164 RMS(Int)= 0.00479568 Iteration 2 RMS(Cart)= 0.00526520 RMS(Int)= 0.00212837 Iteration 3 RMS(Cart)= 0.00003543 RMS(Int)= 0.00212827 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00212827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.03027 0.00000 0.00424 0.00119 2.61358 R2 4.39718 0.04987 0.00000 -0.07379 -0.07480 4.32238 R3 2.03644 -0.00291 0.00000 -0.00309 -0.00309 2.03335 R4 2.03538 -0.00331 0.00000 -0.00020 -0.00020 2.03518 R5 2.68194 -0.03331 0.00000 -0.03933 -0.04072 2.64121 R6 2.03792 -0.01370 0.00000 -0.00665 -0.00665 2.03128 R7 4.39743 0.03525 0.00000 -0.08271 -0.08159 4.31584 R8 2.03420 -0.00195 0.00000 -0.00188 -0.00188 2.03232 R9 2.03512 -0.00186 0.00000 -0.00071 -0.00071 2.03441 R10 2.64534 -0.02651 0.00000 0.04292 0.04411 2.68945 R11 2.03254 -0.00209 0.00000 -0.00372 -0.00372 2.02882 R12 2.03495 -0.00164 0.00000 -0.00138 -0.00138 2.03358 R13 2.66042 -0.03805 0.00000 -0.01654 -0.01351 2.64691 R14 2.03808 -0.01317 0.00000 0.00915 0.00915 2.04723 R15 2.03422 -0.00311 0.00000 -0.00343 -0.00343 2.03079 R16 2.03486 -0.00295 0.00000 0.00042 0.00042 2.03528 A1 1.45575 0.02745 0.00000 0.05277 0.05094 1.50669 A2 2.11047 -0.00040 0.00000 0.03149 0.03179 2.14226 A3 2.09829 -0.00585 0.00000 -0.04601 -0.04575 2.05253 A4 1.75894 0.00254 0.00000 -0.03442 -0.03385 1.72509 A5 1.84493 -0.02846 0.00000 0.00449 0.00566 1.85059 A6 2.00828 0.00526 0.00000 0.00582 0.00542 2.01370 A7 2.03606 0.03673 0.00000 0.00826 0.01004 2.04610 A8 2.05883 -0.01602 0.00000 0.04969 0.04828 2.10711 A9 2.17048 -0.02380 0.00000 -0.06551 -0.06665 2.10383 A10 1.56607 0.02443 0.00000 -0.04940 -0.04914 1.51693 A11 2.12111 -0.00612 0.00000 0.00645 0.00346 2.12457 A12 2.01733 -0.00096 0.00000 0.02589 0.02703 2.04437 A13 1.84384 0.00300 0.00000 -0.01457 -0.01499 1.82885 A14 1.84094 -0.02844 0.00000 0.00370 0.00451 1.84545 A15 1.98369 0.00663 0.00000 0.00432 0.00386 1.98755 A16 1.49696 0.02980 0.00000 0.14091 0.14513 1.64209 A17 1.80545 -0.02820 0.00000 -0.07499 -0.07302 1.73243 A18 1.85795 -0.00078 0.00000 -0.05345 -0.05976 1.79819 A19 2.09055 -0.00666 0.00000 -0.03354 -0.03306 2.05748 A20 2.09832 -0.00207 0.00000 0.00494 0.00721 2.10552 A21 1.98406 0.00754 0.00000 0.02007 0.01692 2.00097 A22 2.00647 0.03542 0.00000 -0.07923 -0.08226 1.92421 A23 2.06816 -0.01639 0.00000 0.08447 0.08024 2.14840 A24 2.18144 -0.02289 0.00000 -0.03150 -0.03060 2.15084 A25 1.60683 0.02178 0.00000 0.03689 0.04479 1.65162 A26 1.80174 -0.02952 0.00000 -0.08145 -0.08469 1.71706 A27 1.71782 0.00717 0.00000 0.02746 0.02581 1.74363 A28 2.03815 0.00049 0.00000 0.03875 0.03836 2.07652 A29 2.13020 -0.00420 0.00000 -0.02795 -0.02932 2.10089 A30 2.01948 0.00323 0.00000 -0.00482 -0.00403 2.01544 D1 1.65862 -0.03746 0.00000 -0.00475 -0.00714 1.65148 D2 -1.29021 -0.01826 0.00000 0.04342 0.04249 -1.24772 D3 -2.90294 -0.01833 0.00000 -0.01465 -0.01568 -2.91862 D4 0.43142 0.00086 0.00000 0.03352 0.03395 0.46537 D5 -0.16286 -0.02003 0.00000 -0.03873 -0.03890 -0.20176 D6 -3.11169 -0.00084 0.00000 0.00943 0.01073 -3.10096 D7 -0.04908 0.00228 0.00000 0.09407 0.09217 0.04309 D8 -2.11097 0.00046 0.00000 0.05677 0.05597 -2.05500 D9 2.09472 0.00334 0.00000 0.07672 0.07668 2.17140 D10 -2.14876 -0.00145 0.00000 0.05316 0.05238 -2.09638 D11 2.07254 -0.00327 0.00000 0.01585 0.01618 2.08872 D12 -0.00496 -0.00039 0.00000 0.03580 0.03689 0.03194 D13 2.03826 0.00252 0.00000 0.05998 0.05883 2.09708 D14 -0.02364 0.00070 0.00000 0.02268 0.02262 -0.00101 D15 -2.10113 0.00357 0.00000 0.04263 0.04334 -2.05779 D16 -1.65970 0.03947 0.00000 0.02556 0.02441 -1.63529 D17 2.73384 0.02137 0.00000 0.07346 0.07284 2.80668 D18 0.20912 0.01974 0.00000 0.00870 0.00765 0.21677 D19 1.27546 0.02051 0.00000 -0.01122 -0.01107 1.26439 D20 -0.61418 0.00240 0.00000 0.03668 0.03736 -0.57682 D21 -3.13891 0.00078 0.00000 -0.02807 -0.02783 3.11645 D22 -0.08272 0.00359 0.00000 0.00276 0.00603 -0.07670 D23 2.00518 0.00224 0.00000 -0.00275 -0.00274 2.00244 D24 -2.18229 -0.00308 0.00000 -0.03986 -0.03674 -2.21903 D25 2.06059 0.00573 0.00000 -0.00930 -0.00734 2.05326 D26 -2.13469 0.00437 0.00000 -0.01481 -0.01611 -2.15079 D27 -0.03897 -0.00094 0.00000 -0.05192 -0.05011 -0.08908 D28 -2.11670 0.00087 0.00000 -0.00963 -0.00803 -2.12472 D29 -0.02879 -0.00048 0.00000 -0.01515 -0.01679 -0.04559 D30 2.06692 -0.00580 0.00000 -0.05226 -0.05079 2.01613 D31 1.60464 -0.03643 0.00000 -0.11503 -0.11281 1.49182 D32 -1.30137 -0.01690 0.00000 0.00212 0.00642 -1.29495 D33 -0.19442 -0.02051 0.00000 -0.10697 -0.10670 -0.30112 D34 -3.10043 -0.00098 0.00000 0.01018 0.01254 -3.08790 D35 -2.81814 -0.02007 0.00000 -0.09407 -0.09251 -2.91065 D36 0.55903 -0.00054 0.00000 0.02308 0.02673 0.58576 D37 -1.60672 0.04173 0.00000 0.13471 0.13212 -1.47460 D38 0.24241 0.01998 0.00000 0.06906 0.06740 0.30981 D39 2.90888 0.01981 0.00000 0.08271 0.07886 2.98774 D40 1.28180 0.02253 0.00000 0.02606 0.02978 1.31159 D41 3.13093 0.00077 0.00000 -0.03959 -0.03494 3.09600 D42 -0.48578 0.00061 0.00000 -0.02595 -0.02348 -0.50926 Item Value Threshold Converged? Maximum Force 0.049872 0.000450 NO RMS Force 0.018412 0.000300 NO Maximum Displacement 0.306596 0.001800 NO RMS Displacement 0.080514 0.001200 NO Predicted change in Energy=-2.495375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978732 2.206657 1.405701 2 6 0 0.320402 1.010905 1.628414 3 6 0 0.750739 -0.101494 0.899813 4 6 0 -0.870696 0.421872 -0.621036 5 6 0 -1.395663 1.493121 0.155059 6 6 0 -0.680993 2.670851 -0.098159 7 1 0 0.864181 3.062445 2.047795 8 1 0 -0.615767 0.989347 2.156186 9 1 0 -1.992675 1.340849 1.046146 10 1 0 -0.076461 2.732594 -0.984500 11 1 0 -1.027246 3.612709 0.292984 12 1 0 1.893614 2.174439 0.838406 13 1 0 0.521238 -1.104938 1.211323 14 1 0 1.685226 -0.011742 0.372873 15 1 0 -0.247679 0.667930 -1.460040 16 1 0 -1.415551 -0.500624 -0.721909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383048 0.000000 3 C 2.373913 1.397670 0.000000 4 C 3.273149 2.612604 2.283844 0.000000 5 C 2.776867 2.312614 2.775697 1.423197 0.000000 6 C 2.287304 2.596010 3.275927 2.316742 1.400685 7 H 1.076002 2.163422 3.367676 4.135829 3.339479 8 H 2.141845 1.074905 2.153078 2.846046 2.206023 9 H 3.115793 2.407950 3.102915 2.209717 1.083349 10 H 2.665165 3.154208 3.502420 2.470295 2.138968 11 H 2.690552 3.220080 4.162304 3.322858 2.155785 12 H 1.076973 2.110194 2.547509 3.583695 3.427900 13 H 3.348693 2.165893 1.075458 2.761552 3.397075 14 H 2.546991 2.117766 1.076563 2.776438 3.435685 15 H 3.476239 3.158939 2.675398 1.073603 2.146475 16 H 4.193887 3.289722 2.735343 1.076123 2.178185 6 7 8 9 10 6 C 0.000000 7 H 2.673206 0.000000 8 H 2.813145 2.549457 0.000000 9 H 2.190627 3.482646 1.803225 0.000000 10 H 1.074650 3.191930 3.632309 3.119672 0.000000 11 H 1.077024 2.638114 3.243897 2.580825 1.819494 12 H 2.784273 1.819591 3.072130 3.980109 2.741480 13 H 4.173331 4.264315 2.563509 3.511256 4.461562 14 H 3.607931 3.595846 3.078466 3.976148 3.532334 15 H 2.460523 4.390312 3.649094 3.127107 2.125628 16 H 3.314648 5.056076 3.338129 2.617272 3.509390 11 12 13 14 15 11 H 0.000000 12 H 3.301140 0.000000 13 H 5.049490 3.574464 0.000000 14 H 4.527752 2.244891 1.803592 0.000000 15 H 3.514619 3.483899 3.297040 2.749116 0.000000 16 H 4.254445 4.532231 2.802452 3.324510 1.809497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160372 1.193858 -0.195692 2 6 0 1.078579 0.023204 0.536224 3 6 0 1.183936 -1.179771 -0.167503 4 6 0 -1.097436 -1.174631 -0.273620 5 6 0 -1.233797 -0.009728 0.532541 6 6 0 -1.125509 1.141885 -0.257383 7 1 0 1.291544 2.158627 0.262342 8 1 0 0.722840 0.033317 1.550506 9 1 0 -1.079024 -0.010958 1.604777 10 1 0 -1.251589 1.057201 -1.321246 11 1 0 -1.344123 2.110646 0.159379 12 1 0 1.487259 1.120588 -1.219238 13 1 0 1.433719 -2.102863 0.324552 14 1 0 1.523804 -1.123781 -1.187474 15 1 0 -1.220799 -1.068161 -1.334784 16 1 0 -1.360501 -2.143523 0.113787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885614 3.8088464 2.5173717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1768464702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983990 0.003179 0.016941 -0.177391 Ang= 20.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724668. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.534446973 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014772106 -0.011176440 0.011900988 2 6 0.080705911 -0.009847704 0.021692374 3 6 -0.018374421 0.009891005 0.008131366 4 6 -0.026272033 0.000482452 0.031189881 5 6 0.014406226 0.014897494 -0.087239489 6 6 -0.035652429 -0.003844532 0.019734369 7 1 -0.006853794 -0.000774090 -0.004398941 8 1 0.017424738 -0.004199877 0.011044126 9 1 -0.006445245 0.005076436 -0.021314649 10 1 -0.000433375 -0.000534351 0.003542123 11 1 0.006696528 -0.001578591 0.004785441 12 1 -0.003073763 0.002372326 -0.000654096 13 1 -0.010248062 0.002083451 -0.005301619 14 1 -0.002915271 0.000328838 -0.002050649 15 1 0.000022006 -0.000311257 0.002253404 16 1 0.005785091 -0.002865162 0.006685371 ------------------------------------------------------------------- Cartesian Forces: Max 0.087239489 RMS 0.020825900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041223683 RMS 0.015258086 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19556 -0.02507 0.00088 0.00920 0.01629 Eigenvalues --- 0.02131 0.02344 0.02394 0.02514 0.02600 Eigenvalues --- 0.02865 0.02985 0.03128 0.03511 0.04711 Eigenvalues --- 0.05780 0.05987 0.06104 0.06186 0.06611 Eigenvalues --- 0.07143 0.07493 0.07811 0.12168 0.13132 Eigenvalues --- 0.14015 0.18426 0.30783 0.35957 0.36365 Eigenvalues --- 0.37967 0.38017 0.38163 0.38252 0.38512 Eigenvalues --- 0.38754 0.38893 0.38943 0.38949 0.41181 Eigenvalues --- 0.46542 0.694191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59395 -0.51544 -0.23541 -0.23149 0.21347 R13 D17 A1 D35 D20 1 0.20359 0.11643 0.11400 -0.11001 0.10869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06352 0.21347 -0.00407 -0.19556 2 R2 -0.57157 -0.51544 0.01136 -0.02507 3 R3 0.00405 -0.00295 -0.02427 0.00088 4 R4 0.00337 -0.00390 0.00997 0.00920 5 R5 -0.06516 -0.23541 0.00389 0.01629 6 R6 -0.00007 0.00447 -0.00957 0.02131 7 R7 0.56457 0.59395 0.00540 0.02344 8 R8 -0.00430 0.00096 -0.00818 0.02394 9 R9 -0.00356 0.00331 -0.00026 0.02514 10 R10 -0.06728 -0.23149 0.00127 0.02600 11 R11 -0.00367 0.00355 0.00643 0.02865 12 R12 -0.00428 0.00084 -0.01446 0.02985 13 R13 0.06730 0.20359 -0.00822 0.03128 14 R14 0.00022 0.00217 0.00202 0.03511 15 R15 0.00329 -0.00357 -0.00424 0.04711 16 R16 0.00408 -0.00271 0.00197 0.05780 17 A1 0.10762 0.11400 0.00061 0.05987 18 A2 -0.02184 -0.02103 0.00235 0.06104 19 A3 -0.02318 -0.03527 0.00495 0.06186 20 A4 0.03107 -0.02876 -0.00577 0.06611 21 A5 0.01916 0.02473 -0.00101 0.07143 22 A6 -0.02034 0.00994 0.00061 0.07493 23 A7 -0.00166 -0.00194 -0.00474 0.07811 24 A8 -0.01474 -0.00253 -0.00013 0.12168 25 A9 0.01557 0.00285 0.00044 0.13132 26 A10 -0.10457 -0.10653 -0.00541 0.14015 27 A11 0.03400 0.03064 0.00962 0.18426 28 A12 0.02553 0.03936 -0.00913 0.30783 29 A13 -0.03473 0.01612 0.00548 0.35957 30 A14 -0.02268 -0.02645 0.02611 0.36365 31 A15 0.02656 -0.00625 -0.00122 0.37967 32 A16 -0.10380 -0.10156 -0.00056 0.38017 33 A17 -0.02205 -0.02048 -0.00087 0.38163 34 A18 -0.03787 0.00831 -0.00078 0.38252 35 A19 0.02127 0.02640 -0.00445 0.38512 36 A20 0.04032 0.03955 0.00085 0.38754 37 A21 0.02293 -0.00651 -0.00279 0.38893 38 A22 -0.00572 0.00294 -0.00063 0.38943 39 A23 0.01667 0.01338 0.00002 0.38949 40 A24 -0.01309 -0.01743 -0.00466 0.41181 41 A25 0.11339 0.09500 -0.00121 0.46542 42 A26 0.01326 0.03058 0.13433 0.69419 43 A27 0.03546 -0.01916 0.000001000.00000 44 A28 -0.01999 -0.02805 0.000001000.00000 45 A29 -0.03465 -0.02616 0.000001000.00000 46 A30 -0.01888 0.00557 0.000001000.00000 47 D1 0.06635 0.06345 0.000001000.00000 48 D2 0.06789 0.07043 0.000001000.00000 49 D3 0.17163 0.10169 0.000001000.00000 50 D4 0.17316 0.10866 0.000001000.00000 51 D5 -0.00994 -0.02147 0.000001000.00000 52 D6 -0.00841 -0.01450 0.000001000.00000 53 D7 -0.00201 0.00021 0.000001000.00000 54 D8 -0.00854 0.00284 0.000001000.00000 55 D9 -0.00159 -0.00645 0.000001000.00000 56 D10 0.00393 0.00580 0.000001000.00000 57 D11 -0.00260 0.00843 0.000001000.00000 58 D12 0.00435 -0.00086 0.000001000.00000 59 D13 0.00660 -0.00151 0.000001000.00000 60 D14 0.00007 0.00113 0.000001000.00000 61 D15 0.00702 -0.00816 0.000001000.00000 62 D16 0.07339 0.07225 0.000001000.00000 63 D17 0.17602 0.11643 0.000001000.00000 64 D18 -0.00398 -0.00913 0.000001000.00000 65 D19 0.06743 0.06450 0.000001000.00000 66 D20 0.17006 0.10869 0.000001000.00000 67 D21 -0.00994 -0.01687 0.000001000.00000 68 D22 -0.00144 0.00860 0.000001000.00000 69 D23 -0.00689 0.00920 0.000001000.00000 70 D24 -0.00171 -0.00237 0.000001000.00000 71 D25 0.00134 0.01251 0.000001000.00000 72 D26 -0.00411 0.01311 0.000001000.00000 73 D27 0.00107 0.00154 0.000001000.00000 74 D28 0.00413 0.00065 0.000001000.00000 75 D29 -0.00132 0.00125 0.000001000.00000 76 D30 0.00386 -0.01033 0.000001000.00000 77 D31 -0.07567 -0.06490 0.000001000.00000 78 D32 -0.06619 -0.05769 0.000001000.00000 79 D33 0.00352 0.01025 0.000001000.00000 80 D34 0.01300 0.01745 0.000001000.00000 81 D35 -0.17707 -0.11001 0.000001000.00000 82 D36 -0.16759 -0.10280 0.000001000.00000 83 D37 -0.06396 -0.07015 0.000001000.00000 84 D38 0.01362 0.01515 0.000001000.00000 85 D39 -0.16873 -0.10083 0.000001000.00000 86 D40 -0.06624 -0.06990 0.000001000.00000 87 D41 0.01134 0.01540 0.000001000.00000 88 D42 -0.17101 -0.10058 0.000001000.00000 RFO step: Lambda0=8.487153130D-05 Lambda=-5.19952247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.06940967 RMS(Int)= 0.00345820 Iteration 2 RMS(Cart)= 0.00363396 RMS(Int)= 0.00169848 Iteration 3 RMS(Cart)= 0.00002183 RMS(Int)= 0.00169840 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00169840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.02181 0.00000 0.01899 0.02070 2.63429 R2 4.32238 0.03622 0.00000 -0.09323 -0.09251 4.22986 R3 2.03335 -0.00251 0.00000 -0.00288 -0.00288 2.03047 R4 2.03518 -0.00234 0.00000 -0.00490 -0.00490 2.03029 R5 2.64121 -0.01878 0.00000 -0.00314 -0.00174 2.63947 R6 2.03128 -0.00967 0.00000 0.00983 0.00983 2.04110 R7 4.31584 0.02296 0.00000 -0.11133 -0.11205 4.20379 R8 2.03232 -0.00129 0.00000 -0.00116 -0.00116 2.03116 R9 2.03441 -0.00150 0.00000 -0.00519 -0.00519 2.02922 R10 2.68945 -0.02802 0.00000 -0.02783 -0.02932 2.66013 R11 2.02882 -0.00182 0.00000 0.00035 0.00035 2.02917 R12 2.03358 -0.00110 0.00000 -0.00337 -0.00337 2.03021 R13 2.64691 -0.02382 0.00000 -0.03227 -0.03390 2.61301 R14 2.04723 -0.01469 0.00000 -0.00789 -0.00789 2.03935 R15 2.03079 -0.00320 0.00000 -0.00108 -0.00108 2.02972 R16 2.03528 -0.00180 0.00000 -0.00309 -0.00309 2.03219 A1 1.50669 0.02042 0.00000 0.12868 0.13274 1.63943 A2 2.14226 -0.00413 0.00000 -0.01278 -0.01324 2.12902 A3 2.05253 -0.00014 0.00000 -0.00224 0.00029 2.05282 A4 1.72509 0.00395 0.00000 -0.01998 -0.02287 1.70222 A5 1.85059 -0.02394 0.00000 -0.10095 -0.10187 1.74872 A6 2.01370 0.00347 0.00000 0.00983 0.00737 2.02107 A7 2.04610 0.03871 0.00000 -0.03938 -0.04454 2.00156 A8 2.10711 -0.02053 0.00000 0.02627 0.02359 2.13070 A9 2.10383 -0.02083 0.00000 -0.01663 -0.01751 2.08632 A10 1.51693 0.02248 0.00000 0.08189 0.08588 1.60281 A11 2.12457 -0.00508 0.00000 -0.02193 -0.02062 2.10395 A12 2.04437 -0.00134 0.00000 0.02963 0.03054 2.07491 A13 1.82885 0.00013 0.00000 -0.04113 -0.04286 1.78599 A14 1.84545 -0.02295 0.00000 -0.09146 -0.09410 1.75136 A15 1.98755 0.00585 0.00000 0.01807 0.01456 2.00211 A16 1.64209 0.01976 0.00000 0.01994 0.01926 1.66135 A17 1.73243 -0.02194 0.00000 0.00844 0.00799 1.74042 A18 1.79819 0.00202 0.00000 -0.05439 -0.05305 1.74514 A19 2.05748 -0.00312 0.00000 -0.02865 -0.02750 2.02998 A20 2.10552 -0.00102 0.00000 0.03912 0.03832 2.14384 A21 2.00097 0.00357 0.00000 0.00228 0.00192 2.00289 A22 1.92421 0.04122 0.00000 0.07076 0.07324 1.99745 A23 2.14840 -0.02299 0.00000 -0.01734 -0.01822 2.13018 A24 2.15084 -0.02228 0.00000 -0.06265 -0.06428 2.08656 A25 1.65162 0.01702 0.00000 -0.03420 -0.03554 1.61608 A26 1.71706 -0.02188 0.00000 0.00727 0.00821 1.72527 A27 1.74363 0.00397 0.00000 -0.00214 -0.00174 1.74189 A28 2.07652 -0.00258 0.00000 0.00311 0.00415 2.08066 A29 2.10089 0.00049 0.00000 0.01687 0.01574 2.11663 A30 2.01544 0.00208 0.00000 -0.00646 -0.00674 2.00871 D1 1.65148 -0.03249 0.00000 -0.15273 -0.15046 1.50101 D2 -1.24772 -0.01778 0.00000 -0.01465 -0.01208 -1.25980 D3 -2.91862 -0.01484 0.00000 -0.09443 -0.09365 -3.01227 D4 0.46537 -0.00012 0.00000 0.04365 0.04474 0.51010 D5 -0.20176 -0.01613 0.00000 -0.10595 -0.10645 -0.30822 D6 -3.10096 -0.00141 0.00000 0.03212 0.03193 -3.06903 D7 0.04309 -0.00496 0.00000 -0.04032 -0.03667 0.00642 D8 -2.05500 -0.00209 0.00000 -0.03737 -0.03471 -2.08971 D9 2.17140 0.00072 0.00000 -0.03204 -0.02945 2.14195 D10 -2.09638 -0.00380 0.00000 -0.04539 -0.04395 -2.14033 D11 2.08872 -0.00093 0.00000 -0.04244 -0.04199 2.04672 D12 0.03194 0.00188 0.00000 -0.03712 -0.03674 -0.00480 D13 2.09708 -0.00104 0.00000 -0.01313 -0.01409 2.08299 D14 -0.00101 0.00183 0.00000 -0.01018 -0.01213 -0.01315 D15 -2.05779 0.00464 0.00000 -0.00485 -0.00688 -2.06467 D16 -1.63529 0.03004 0.00000 0.15736 0.15506 -1.48023 D17 2.80668 0.01638 0.00000 0.15716 0.15523 2.96191 D18 0.21677 0.01568 0.00000 0.09938 0.09855 0.31532 D19 1.26439 0.01538 0.00000 0.02585 0.02663 1.29102 D20 -0.57682 0.00172 0.00000 0.02565 0.02680 -0.55002 D21 3.11645 0.00102 0.00000 -0.03214 -0.02988 3.08657 D22 -0.07670 0.00400 0.00000 0.08493 0.08179 0.00509 D23 2.00244 0.00148 0.00000 0.06145 0.05942 2.06187 D24 -2.21903 -0.00175 0.00000 0.05006 0.04828 -2.17075 D25 2.05326 0.00497 0.00000 0.08069 0.07831 2.13156 D26 -2.15079 0.00245 0.00000 0.05722 0.05594 -2.09485 D27 -0.08908 -0.00077 0.00000 0.04582 0.04480 -0.04428 D28 -2.12472 0.00084 0.00000 0.03813 0.03876 -2.08597 D29 -0.04559 -0.00168 0.00000 0.01465 0.01639 -0.02919 D30 2.01613 -0.00490 0.00000 0.00325 0.00525 2.02138 D31 1.49182 -0.03103 0.00000 -0.01039 -0.01216 1.47967 D32 -1.29495 -0.01632 0.00000 0.02722 0.02594 -1.26901 D33 -0.30112 -0.01629 0.00000 -0.02569 -0.02619 -0.32731 D34 -3.08790 -0.00157 0.00000 0.01192 0.01191 -3.07599 D35 -2.91065 -0.01615 0.00000 -0.05202 -0.05296 -2.96361 D36 0.58576 -0.00144 0.00000 -0.01440 -0.01486 0.57090 D37 -1.47460 0.03167 0.00000 0.02204 0.02130 -1.45330 D38 0.30981 0.01569 0.00000 0.01113 0.01088 0.32069 D39 2.98774 0.01621 0.00000 0.04202 0.04243 3.03016 D40 1.31159 0.01679 0.00000 -0.00460 -0.00559 1.30600 D41 3.09600 0.00081 0.00000 -0.01551 -0.01601 3.07999 D42 -0.50926 0.00133 0.00000 0.01538 0.01554 -0.49372 Item Value Threshold Converged? Maximum Force 0.041224 0.000450 NO RMS Force 0.015258 0.000300 NO Maximum Displacement 0.261344 0.001800 NO RMS Displacement 0.070293 0.001200 NO Predicted change in Energy=-2.648992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914566 2.194845 1.395515 2 6 0 0.342447 0.966573 1.723042 3 6 0 0.725587 -0.093700 0.898461 4 6 0 -0.840946 0.410485 -0.598333 5 6 0 -1.342348 1.518525 0.110477 6 6 0 -0.658568 2.699055 -0.114858 7 1 0 0.795213 3.062385 2.018117 8 1 0 -0.571192 0.893467 2.294484 9 1 0 -1.927420 1.405737 1.010248 10 1 0 -0.032432 2.784624 -0.983350 11 1 0 -1.007894 3.632411 0.289223 12 1 0 1.785907 2.186648 0.767030 13 1 0 0.476434 -1.106220 1.159268 14 1 0 1.608450 0.010468 0.296149 15 1 0 -0.218477 0.629437 -1.445454 16 1 0 -1.357929 -0.529816 -0.650961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394004 0.000000 3 C 2.349514 1.396749 0.000000 4 C 3.200187 2.664289 2.224549 0.000000 5 C 2.683727 2.396570 2.737981 1.407682 0.000000 6 C 2.238348 2.716873 3.277526 2.346180 1.382744 7 H 1.074478 2.164369 3.349529 4.068833 3.254499 8 H 2.170071 1.080105 2.145929 2.945239 2.399013 9 H 2.974560 2.419346 3.049468 2.181396 1.079175 10 H 2.627478 3.281828 3.521442 2.537414 2.124933 11 H 2.643166 3.314506 4.154519 3.346108 2.147632 12 H 1.074382 2.118046 2.518242 3.452438 3.265491 13 H 3.338383 2.152269 1.074846 2.669278 3.361133 14 H 2.541965 2.133758 1.073815 2.638115 3.319023 15 H 3.435897 3.235376 2.628331 1.073788 2.115297 16 H 4.095861 3.281211 2.632858 1.074340 2.185344 6 7 8 9 10 6 C 0.000000 7 H 2.606736 0.000000 8 H 3.012094 2.578303 0.000000 9 H 2.132726 3.342606 1.936759 0.000000 10 H 1.074079 3.125852 3.822425 3.076807 0.000000 11 H 1.075391 2.562265 3.422513 2.514654 1.813756 12 H 2.648725 1.820332 3.092144 3.802338 2.593793 13 H 4.170341 4.268080 2.526853 3.480036 4.470841 14 H 3.540734 3.597322 3.086077 3.867698 3.467788 15 H 2.499496 4.352370 3.765801 3.090890 2.212009 16 H 3.346956 4.966277 3.364570 2.613485 3.585099 11 12 13 14 15 11 H 0.000000 12 H 3.181801 0.000000 13 H 5.041313 3.565326 0.000000 14 H 4.468084 2.233602 1.809261 0.000000 15 H 3.556703 3.367127 3.206241 2.598839 0.000000 16 H 4.281426 4.390168 2.640844 3.160431 1.809264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810199 1.383305 -0.218532 2 6 0 1.159212 0.262224 0.532877 3 6 0 1.375490 -0.897189 -0.215383 4 6 0 -0.794851 -1.385270 -0.219343 5 6 0 -1.180861 -0.255032 0.525725 6 6 0 -1.372778 0.888603 -0.227434 7 1 0 0.731281 2.360762 0.220617 8 1 0 0.927050 0.181603 1.584651 9 1 0 -0.977749 -0.168782 1.582099 10 1 0 -1.517745 0.799666 -1.287962 11 1 0 -1.766021 1.787510 0.212782 12 1 0 1.014851 1.359574 -1.272976 13 1 0 1.806122 -1.769710 0.241299 14 1 0 1.554954 -0.807743 -1.270310 15 1 0 -0.987163 -1.347728 -1.275102 16 1 0 -0.764047 -2.374991 0.197442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909950 3.8609479 2.5361876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8314045574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993765 0.002121 -0.020390 -0.109596 Ang= 12.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.557963705 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017980487 -0.010919837 0.020934525 2 6 0.065706094 0.001177890 -0.003162939 3 6 -0.022560487 0.002412468 0.011431339 4 6 -0.013300257 0.003786608 0.021841737 5 6 0.003097912 0.006104983 -0.061535817 6 6 -0.016933725 -0.002122320 0.013517944 7 1 -0.003875012 -0.000094402 -0.002388500 8 1 0.016994932 -0.000790105 0.008169164 9 1 -0.008640917 0.001260651 -0.016153827 10 1 -0.000264465 -0.000391086 0.000903045 11 1 0.003649232 -0.001933651 0.004483451 12 1 -0.001017988 0.001824063 0.000295634 13 1 -0.005982788 0.000737196 -0.004398239 14 1 -0.000521026 0.000902739 0.000289641 15 1 0.000522129 -0.002010912 -0.000226595 16 1 0.001106853 0.000055715 0.005999437 ------------------------------------------------------------------- Cartesian Forces: Max 0.065706094 RMS 0.015603128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029293692 RMS 0.011372268 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 --- -0.19542 -0.00670 0.00459 0.00986 0.01741 Eigenvalues --- 0.02147 0.02340 0.02478 0.02511 0.02616 Eigenvalues --- 0.02880 0.03087 0.03205 0.03881 0.05079 Eigenvalues --- 0.05762 0.06002 0.06091 0.06290 0.06917 Eigenvalues --- 0.07089 0.07543 0.08024 0.11873 0.12837 Eigenvalues --- 0.14259 0.18220 0.30664 0.35967 0.36270 Eigenvalues --- 0.38007 0.38029 0.38162 0.38258 0.38509 Eigenvalues --- 0.38752 0.38898 0.38947 0.38961 0.41181 Eigenvalues --- 0.46429 0.692681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60187 -0.51568 -0.23469 -0.23294 0.21281 R13 D35 D17 A1 D20 1 0.20427 -0.10984 0.10976 0.10778 0.10634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06685 0.21281 -0.00385 -0.19542 2 R2 -0.57323 -0.51568 -0.01589 -0.00670 3 R3 0.00404 -0.00291 -0.01529 0.00459 4 R4 0.00332 -0.00374 0.01085 0.00986 5 R5 -0.06479 -0.23469 0.00290 0.01741 6 R6 0.00008 0.00399 0.00759 0.02147 7 R7 0.56522 0.60187 -0.00638 0.02340 8 R8 -0.00428 0.00093 -0.00286 0.02478 9 R9 -0.00360 0.00350 -0.00034 0.02511 10 R10 -0.06811 -0.23294 0.00039 0.02616 11 R11 -0.00361 0.00354 -0.00016 0.02880 12 R12 -0.00430 0.00091 0.00073 0.03087 13 R13 0.06428 0.20427 0.01339 0.03205 14 R14 0.00005 0.00241 -0.00927 0.03881 15 R15 0.00331 -0.00358 -0.00797 0.05079 16 R16 0.00406 -0.00269 0.00151 0.05762 17 A1 0.11177 0.10778 0.00052 0.06002 18 A2 -0.02908 -0.02170 0.00217 0.06091 19 A3 -0.02177 -0.03431 0.00307 0.06290 20 A4 0.03313 -0.02432 0.00687 0.06917 21 A5 0.01578 0.02733 -0.00109 0.07089 22 A6 -0.01815 0.00831 0.00102 0.07543 23 A7 -0.00075 0.00133 -0.00614 0.08024 24 A8 -0.01486 -0.00488 0.00010 0.11873 25 A9 0.01427 0.00270 0.00094 0.12837 26 A10 -0.10177 -0.10320 -0.00044 0.14259 27 A11 0.03449 0.02938 0.00603 0.18220 28 A12 0.02106 0.03380 -0.00657 0.30664 29 A13 -0.03966 0.01185 0.00371 0.35967 30 A14 -0.02044 -0.02188 0.01904 0.36270 31 A15 0.02218 -0.00765 0.00196 0.38007 32 A16 -0.10543 -0.10072 -0.00364 0.38029 33 A17 -0.02184 -0.02178 -0.00037 0.38162 34 A18 -0.03542 0.01023 -0.00086 0.38258 35 A19 0.02213 0.02793 -0.00209 0.38509 36 A20 0.03709 0.03515 0.00032 0.38752 37 A21 0.02085 -0.00762 -0.00106 0.38898 38 A22 -0.00464 0.00082 -0.00015 0.38947 39 A23 0.01610 0.01244 0.00185 0.38961 40 A24 -0.01364 -0.01458 0.00000 0.41181 41 A25 0.10776 0.09305 0.00074 0.46429 42 A26 0.01406 0.02798 0.09864 0.69268 43 A27 0.03692 -0.01648 0.000001000.00000 44 A28 -0.01791 -0.02577 0.000001000.00000 45 A29 -0.03078 -0.02546 0.000001000.00000 46 A30 -0.01824 0.00664 0.000001000.00000 47 D1 0.06474 0.06628 0.000001000.00000 48 D2 0.06511 0.06796 0.000001000.00000 49 D3 0.17138 0.10312 0.000001000.00000 50 D4 0.17176 0.10480 0.000001000.00000 51 D5 -0.01108 -0.01807 0.000001000.00000 52 D6 -0.01070 -0.01639 0.000001000.00000 53 D7 -0.00074 0.00281 0.000001000.00000 54 D8 -0.00666 0.00597 0.000001000.00000 55 D9 -0.00122 -0.00434 0.000001000.00000 56 D10 0.00083 0.00728 0.000001000.00000 57 D11 -0.00509 0.01044 0.000001000.00000 58 D12 0.00035 0.00013 0.000001000.00000 59 D13 0.00685 -0.00145 0.000001000.00000 60 D14 0.00092 0.00170 0.000001000.00000 61 D15 0.00636 -0.00860 0.000001000.00000 62 D16 0.07302 0.06539 0.000001000.00000 63 D17 0.17616 0.10976 0.000001000.00000 64 D18 -0.00554 -0.01362 0.000001000.00000 65 D19 0.06589 0.06197 0.000001000.00000 66 D20 0.16904 0.10634 0.000001000.00000 67 D21 -0.01266 -0.01703 0.000001000.00000 68 D22 0.00066 0.00687 0.000001000.00000 69 D23 -0.00617 0.00717 0.000001000.00000 70 D24 -0.00055 -0.00422 0.000001000.00000 71 D25 0.00139 0.01083 0.000001000.00000 72 D26 -0.00545 0.01113 0.000001000.00000 73 D27 0.00017 -0.00026 0.000001000.00000 74 D28 0.00521 -0.00112 0.000001000.00000 75 D29 -0.00162 -0.00082 0.000001000.00000 76 D30 0.00400 -0.01221 0.000001000.00000 77 D31 -0.07255 -0.06195 0.000001000.00000 78 D32 -0.06312 -0.05481 0.000001000.00000 79 D33 0.00347 0.01027 0.000001000.00000 80 D34 0.01290 0.01741 0.000001000.00000 81 D35 -0.17891 -0.10984 0.000001000.00000 82 D36 -0.16948 -0.10270 0.000001000.00000 83 D37 -0.06263 -0.06535 0.000001000.00000 84 D38 0.01328 0.01685 0.000001000.00000 85 D39 -0.16893 -0.10004 0.000001000.00000 86 D40 -0.06462 -0.06582 0.000001000.00000 87 D41 0.01129 0.01638 0.000001000.00000 88 D42 -0.17092 -0.10051 0.000001000.00000 RFO step: Lambda0=7.579965056D-05 Lambda=-3.79350204D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.06651506 RMS(Int)= 0.00231012 Iteration 2 RMS(Cart)= 0.00279706 RMS(Int)= 0.00094160 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00094159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63429 -0.02112 0.00000 -0.01772 -0.01850 2.61578 R2 4.22986 0.02672 0.00000 -0.14936 -0.14910 4.08076 R3 2.03047 -0.00103 0.00000 -0.00046 -0.00046 2.03001 R4 2.03029 -0.00101 0.00000 -0.00016 -0.00016 2.03013 R5 2.63947 -0.01303 0.00000 0.00570 0.00497 2.64444 R6 2.04110 -0.01000 0.00000 0.00055 0.00055 2.04165 R7 4.20379 0.01701 0.00000 -0.15119 -0.15144 4.05235 R8 2.03116 -0.00037 0.00000 -0.00126 -0.00126 2.02991 R9 2.02922 -0.00050 0.00000 -0.00001 -0.00001 2.02921 R10 2.66013 -0.01977 0.00000 -0.01863 -0.01798 2.64215 R11 2.02917 0.00007 0.00000 -0.00082 -0.00082 2.02835 R12 2.03021 -0.00088 0.00000 -0.00053 -0.00053 2.02968 R13 2.61301 -0.01135 0.00000 0.03196 0.03280 2.64580 R14 2.03935 -0.00892 0.00000 0.00416 0.00416 2.04351 R15 2.02972 -0.00092 0.00000 -0.00119 -0.00119 2.02852 R16 2.03219 -0.00118 0.00000 -0.00203 -0.00203 2.03016 A1 1.63943 0.01139 0.00000 -0.00324 -0.00486 1.63457 A2 2.12902 -0.00261 0.00000 -0.01185 -0.01214 2.11688 A3 2.05282 0.00097 0.00000 0.02037 0.02096 2.07378 A4 1.70222 0.00663 0.00000 0.01817 0.01888 1.72110 A5 1.74872 -0.01782 0.00000 -0.02124 -0.02055 1.72817 A6 2.02107 0.00115 0.00000 -0.00620 -0.00627 2.01480 A7 2.00156 0.02929 0.00000 0.02224 0.02248 2.02404 A8 2.13070 -0.01742 0.00000 -0.05707 -0.05795 2.07275 A9 2.08632 -0.01466 0.00000 0.01163 0.01023 2.09654 A10 1.60281 0.01670 0.00000 0.07050 0.06941 1.67222 A11 2.10395 -0.00074 0.00000 0.01510 0.01597 2.11992 A12 2.07491 -0.00310 0.00000 -0.01877 -0.01802 2.05689 A13 1.78599 0.00029 0.00000 -0.06145 -0.06102 1.72497 A14 1.75136 -0.01632 0.00000 -0.01790 -0.01792 1.73344 A15 2.00211 0.00309 0.00000 0.00681 0.00550 2.00762 A16 1.66135 0.01237 0.00000 0.04114 0.04200 1.70335 A17 1.74042 -0.01716 0.00000 -0.05399 -0.05472 1.68570 A18 1.74514 0.00515 0.00000 -0.02795 -0.02838 1.71676 A19 2.02998 0.00162 0.00000 0.02715 0.02714 2.05712 A20 2.14384 -0.00458 0.00000 -0.00720 -0.00659 2.13726 A21 2.00289 0.00215 0.00000 -0.00140 -0.00289 2.00001 A22 1.99745 0.02776 0.00000 -0.01914 -0.02181 1.97565 A23 2.13018 -0.01720 0.00000 -0.04233 -0.04272 2.08746 A24 2.08656 -0.01335 0.00000 0.02333 0.02085 2.10741 A25 1.61608 0.01416 0.00000 0.11485 0.11540 1.73148 A26 1.72527 -0.01611 0.00000 -0.05854 -0.05778 1.66748 A27 1.74189 0.00234 0.00000 -0.02965 -0.03172 1.71016 A28 2.08066 -0.00201 0.00000 -0.02443 -0.02340 2.05727 A29 2.11663 -0.00071 0.00000 0.00897 0.00891 2.12554 A30 2.00871 0.00220 0.00000 0.00239 0.00078 2.00949 D1 1.50101 -0.02660 0.00000 -0.06912 -0.06875 1.43226 D2 -1.25980 -0.01623 0.00000 -0.00759 -0.00797 -1.26777 D3 -3.01227 -0.01177 0.00000 -0.05184 -0.05179 -3.06406 D4 0.51010 -0.00140 0.00000 0.00970 0.00899 0.51909 D5 -0.30822 -0.01270 0.00000 -0.04702 -0.04637 -0.35459 D6 -3.06903 -0.00233 0.00000 0.01451 0.01440 -3.05462 D7 0.00642 -0.00185 0.00000 -0.02173 -0.02311 -0.01669 D8 -2.08971 -0.00042 0.00000 -0.01210 -0.01164 -2.10135 D9 2.14195 0.00110 0.00000 0.00944 0.00843 2.15038 D10 -2.14033 -0.00260 0.00000 -0.01200 -0.01286 -2.15318 D11 2.04672 -0.00116 0.00000 -0.00238 -0.00139 2.04533 D12 -0.00480 0.00036 0.00000 0.01916 0.01868 0.01388 D13 2.08299 -0.00125 0.00000 -0.00529 -0.00620 2.07679 D14 -0.01315 0.00019 0.00000 0.00434 0.00526 -0.00788 D15 -2.06467 0.00171 0.00000 0.02588 0.02534 -2.03933 D16 -1.48023 0.02247 0.00000 0.05670 0.05875 -1.42148 D17 2.96191 0.01190 0.00000 0.08230 0.08329 3.04521 D18 0.31532 0.01274 0.00000 0.07349 0.07416 0.38948 D19 1.29102 0.01140 0.00000 -0.01943 -0.01887 1.27215 D20 -0.55002 0.00083 0.00000 0.00617 0.00568 -0.54435 D21 3.08657 0.00167 0.00000 -0.00265 -0.00346 3.08311 D22 0.00509 -0.00279 0.00000 -0.05433 -0.05270 -0.04761 D23 2.06187 -0.00143 0.00000 -0.02677 -0.02655 2.03532 D24 -2.17075 -0.00264 0.00000 -0.05173 -0.05030 -2.22105 D25 2.13156 0.00113 0.00000 -0.02977 -0.02990 2.10166 D26 -2.09485 0.00248 0.00000 -0.00222 -0.00375 -2.09859 D27 -0.04428 0.00127 0.00000 -0.02718 -0.02749 -0.07177 D28 -2.08597 -0.00112 0.00000 -0.04866 -0.04748 -2.13344 D29 -0.02919 0.00024 0.00000 -0.02110 -0.02132 -0.05052 D30 2.02138 -0.00097 0.00000 -0.04606 -0.04507 1.97631 D31 1.47967 -0.02511 0.00000 -0.11748 -0.11618 1.36348 D32 -1.26901 -0.01524 0.00000 -0.01966 -0.02083 -1.28985 D33 -0.32731 -0.01253 0.00000 -0.08376 -0.08272 -0.41003 D34 -3.07599 -0.00266 0.00000 0.01406 0.01263 -3.06335 D35 -2.96361 -0.01148 0.00000 -0.12499 -0.12363 -3.08724 D36 0.57090 -0.00161 0.00000 -0.02717 -0.02828 0.54262 D37 -1.45330 0.02307 0.00000 0.10595 0.10674 -1.34656 D38 0.32069 0.01232 0.00000 0.10091 0.10119 0.42188 D39 3.03016 0.01145 0.00000 0.06657 0.06643 3.09660 D40 1.30600 0.01221 0.00000 -0.00492 -0.00544 1.30056 D41 3.07999 0.00147 0.00000 -0.00996 -0.01099 3.06899 D42 -0.49372 0.00059 0.00000 -0.04430 -0.04575 -0.53947 Item Value Threshold Converged? Maximum Force 0.029294 0.000450 NO RMS Force 0.011372 0.000300 NO Maximum Displacement 0.195924 0.001800 NO RMS Displacement 0.066287 0.001200 NO Predicted change in Energy=-1.682589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923786 2.222374 1.375677 2 6 0 0.379730 0.998079 1.723750 3 6 0 0.675048 -0.069196 0.868197 4 6 0 -0.826699 0.398899 -0.589249 5 6 0 -1.391638 1.493348 0.072489 6 6 0 -0.634410 2.664349 -0.052572 7 1 0 0.810950 3.083165 2.008362 8 1 0 -0.519295 0.980147 2.322655 9 1 0 -2.016347 1.328946 0.939721 10 1 0 0.021322 2.750045 -0.898126 11 1 0 -0.961645 3.597400 0.367526 12 1 0 1.769782 2.243779 0.713901 13 1 0 0.372756 -1.073610 1.099792 14 1 0 1.548922 0.010947 0.249334 15 1 0 -0.152931 0.596647 -1.401052 16 1 0 -1.307931 -0.560398 -0.631349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384213 0.000000 3 C 2.360232 1.399378 0.000000 4 C 3.201592 2.676649 2.144412 0.000000 5 C 2.755171 2.471781 2.710329 1.398167 0.000000 6 C 2.159447 2.638229 3.167769 2.336078 1.400099 7 H 1.074236 2.148147 3.354970 4.078572 3.335643 8 H 2.126588 1.080396 2.154768 2.985219 2.467308 9 H 3.103652 2.542708 3.033731 2.148953 1.081379 10 H 2.502611 3.173653 3.390483 2.518419 2.125520 11 H 2.542030 3.224143 4.046401 3.341263 2.167712 12 H 1.074298 2.122217 2.563611 3.441437 3.311968 13 H 3.353096 2.163624 1.074181 2.541620 3.279895 14 H 2.559268 2.124934 1.073812 2.548981 3.297830 15 H 3.393012 3.195193 2.505670 1.073355 2.123627 16 H 4.092986 3.289915 2.534190 1.074061 2.172618 6 7 8 9 10 6 C 0.000000 7 H 2.551846 0.000000 8 H 2.914017 2.508190 0.000000 9 H 2.162799 3.494694 2.067688 0.000000 10 H 1.073447 3.030207 3.714598 3.090194 0.000000 11 H 1.074314 2.469589 3.296698 2.566260 1.812764 12 H 2.558222 1.816469 3.069972 3.901627 2.431471 13 H 4.039141 4.277416 2.551287 3.392007 4.328454 14 H 3.449439 3.616256 3.084726 3.863276 3.339594 15 H 2.515076 4.328502 3.761288 3.080227 2.218202 16 H 3.344788 4.973256 3.423648 2.557291 3.577306 11 12 13 14 15 11 H 0.000000 12 H 3.068055 0.000000 13 H 4.912756 3.620174 0.000000 14 H 4.379448 2.291318 1.811880 0.000000 15 H 3.575809 3.298923 3.052920 2.441950 0.000000 16 H 4.290100 4.375548 2.466767 3.043624 1.806993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309780 0.946360 -0.217288 2 6 0 1.181636 -0.212121 0.529404 3 6 0 0.828489 -1.364017 -0.182412 4 6 0 -1.273571 -0.944596 -0.245122 5 6 0 -1.249853 0.231931 0.509923 6 6 0 -0.812486 1.345360 -0.217581 7 1 0 1.645859 1.863698 0.229393 8 1 0 0.943694 -0.129720 1.580047 9 1 0 -1.101080 0.177255 1.579623 10 1 0 -0.922181 1.321964 -1.285152 11 1 0 -0.779735 2.327590 0.216359 12 1 0 1.465910 0.864789 -1.277045 13 1 0 0.790494 -2.326847 0.292327 14 1 0 1.033140 -1.384920 -1.236335 15 1 0 -1.349319 -0.854559 -1.312009 16 1 0 -1.630756 -1.876751 0.151254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853776 3.9736857 2.5745092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9807211509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977405 -0.000756 0.008133 0.211218 Ang= -24.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724813. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571290662 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014365632 -0.003541624 0.012805507 2 6 0.047660286 -0.007836363 -0.006848796 3 6 -0.017457276 0.004719077 0.013953975 4 6 -0.011093213 -0.003258316 0.016469115 5 6 0.017864845 0.013318967 -0.043394174 6 6 -0.022672025 -0.005020302 0.011665756 7 1 -0.002689858 0.000038670 -0.001495812 8 1 0.014682553 -0.004861581 0.007146301 9 1 -0.006650809 0.005322712 -0.014664165 10 1 -0.001429021 0.001227840 -0.000767540 11 1 0.000142129 -0.001470079 0.001999602 12 1 0.000496365 0.000071941 0.001360921 13 1 -0.002577536 0.001287275 0.000040774 14 1 0.000684275 -0.000656807 0.000519273 15 1 -0.001517560 -0.000127946 -0.001585099 16 1 -0.001077523 0.000786537 0.002794361 ------------------------------------------------------------------- Cartesian Forces: Max 0.047660286 RMS 0.012389469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022894597 RMS 0.008913608 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 --- -0.19536 0.00237 0.00894 0.01142 0.01750 Eigenvalues --- 0.02155 0.02325 0.02490 0.02520 0.02757 Eigenvalues --- 0.02873 0.03057 0.03751 0.04310 0.05500 Eigenvalues --- 0.05737 0.06064 0.06236 0.06600 0.06853 Eigenvalues --- 0.07043 0.07871 0.08389 0.11364 0.12835 Eigenvalues --- 0.14309 0.17701 0.30490 0.35962 0.36188 Eigenvalues --- 0.38009 0.38160 0.38231 0.38375 0.38508 Eigenvalues --- 0.38749 0.38900 0.38946 0.39114 0.41129 Eigenvalues --- 0.46249 0.693521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60278 -0.52269 -0.23624 -0.23113 0.21108 R13 D17 D35 D20 D4 1 0.20629 0.11156 -0.10985 0.10564 0.10317 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06441 0.21108 -0.00137 -0.19536 2 R2 -0.57317 -0.52269 -0.00463 0.00237 3 R3 0.00411 -0.00290 -0.00129 0.00894 4 R4 0.00340 -0.00373 -0.01532 0.01142 5 R5 -0.06625 -0.23624 0.00051 0.01750 6 R6 0.00004 0.00402 0.00625 0.02155 7 R7 0.56806 0.60278 0.00529 0.02325 8 R8 -0.00422 0.00092 0.00030 0.02490 9 R9 -0.00352 0.00349 -0.00061 0.02520 10 R10 -0.06641 -0.23113 0.00273 0.02757 11 R11 -0.00352 0.00353 0.00088 0.02873 12 R12 -0.00422 0.00091 0.00010 0.03057 13 R13 0.06741 0.20629 0.00018 0.03751 14 R14 0.00005 0.00244 -0.01577 0.04310 15 R15 0.00339 -0.00356 0.00038 0.05500 16 R16 0.00410 -0.00271 0.00104 0.05737 17 A1 0.10553 0.10148 0.00165 0.06064 18 A2 -0.02992 -0.02241 0.00097 0.06236 19 A3 -0.01915 -0.03132 0.00509 0.06600 20 A4 0.03797 -0.01876 0.00394 0.06853 21 A5 0.01587 0.02522 -0.00095 0.07043 22 A6 -0.01827 0.00765 -0.00329 0.07871 23 A7 -0.00063 0.00067 -0.00389 0.08389 24 A8 -0.01469 -0.00505 -0.00058 0.11364 25 A9 0.01420 0.00242 -0.00254 0.12835 26 A10 -0.10525 -0.10143 0.00343 0.14309 27 A11 0.03370 0.02759 0.00451 0.17701 28 A12 0.02324 0.03507 -0.00396 0.30490 29 A13 -0.03785 0.00966 0.00399 0.35962 30 A14 -0.01915 -0.02236 0.01437 0.36188 31 A15 0.02001 -0.00819 0.00005 0.38009 32 A16 -0.10379 -0.09360 -0.00030 0.38160 33 A17 -0.01811 -0.02073 -0.00119 0.38231 34 A18 -0.03809 0.00456 0.00352 0.38375 35 A19 0.01868 0.02499 -0.00045 0.38508 36 A20 0.03611 0.03338 -0.00006 0.38749 37 A21 0.01767 -0.00867 -0.00024 0.38900 38 A22 -0.00183 0.00073 0.00024 0.38946 39 A23 0.01382 0.01038 0.00330 0.39114 40 A24 -0.01321 -0.01334 -0.00105 0.41129 41 A25 0.10971 0.09459 0.00166 0.46249 42 A26 0.01532 0.02762 0.07764 0.69352 43 A27 0.03621 -0.01505 0.000001000.00000 44 A28 -0.01999 -0.02819 0.000001000.00000 45 A29 -0.03645 -0.02630 0.000001000.00000 46 A30 -0.01733 0.00574 0.000001000.00000 47 D1 0.06515 0.06149 0.000001000.00000 48 D2 0.06394 0.06533 0.000001000.00000 49 D3 0.17141 0.09933 0.000001000.00000 50 D4 0.17020 0.10317 0.000001000.00000 51 D5 -0.01057 -0.02043 0.000001000.00000 52 D6 -0.01177 -0.01659 0.000001000.00000 53 D7 -0.00157 0.00256 0.000001000.00000 54 D8 -0.00687 0.00585 0.000001000.00000 55 D9 0.00133 -0.00301 0.000001000.00000 56 D10 -0.00061 0.00645 0.000001000.00000 57 D11 -0.00590 0.00974 0.000001000.00000 58 D12 0.00229 0.00088 0.000001000.00000 59 D13 0.00461 -0.00309 0.000001000.00000 60 D14 -0.00068 0.00019 0.000001000.00000 61 D15 0.00751 -0.00867 0.000001000.00000 62 D16 0.07032 0.06370 0.000001000.00000 63 D17 0.17613 0.11156 0.000001000.00000 64 D18 -0.00623 -0.01161 0.000001000.00000 65 D19 0.06372 0.05779 0.000001000.00000 66 D20 0.16953 0.10564 0.000001000.00000 67 D21 -0.01284 -0.01753 0.000001000.00000 68 D22 0.00029 0.00507 0.000001000.00000 69 D23 -0.00594 0.00688 0.000001000.00000 70 D24 0.00064 -0.00571 0.000001000.00000 71 D25 0.00024 0.01025 0.000001000.00000 72 D26 -0.00599 0.01207 0.000001000.00000 73 D27 0.00059 -0.00052 0.000001000.00000 74 D28 0.00617 -0.00157 0.000001000.00000 75 D29 -0.00006 0.00025 0.000001000.00000 76 D30 0.00652 -0.01234 0.000001000.00000 77 D31 -0.06819 -0.06076 0.000001000.00000 78 D32 -0.06161 -0.05225 0.000001000.00000 79 D33 0.00705 0.01019 0.000001000.00000 80 D34 0.01364 0.01870 0.000001000.00000 81 D35 -0.17575 -0.10985 0.000001000.00000 82 D36 -0.16917 -0.10134 0.000001000.00000 83 D37 -0.06407 -0.06081 0.000001000.00000 84 D38 0.01106 0.01776 0.000001000.00000 85 D39 -0.17147 -0.09849 0.000001000.00000 86 D40 -0.06228 -0.06200 0.000001000.00000 87 D41 0.01285 0.01658 0.000001000.00000 88 D42 -0.16968 -0.09968 0.000001000.00000 RFO step: Lambda0=9.656942588D-06 Lambda=-2.31800792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06441354 RMS(Int)= 0.00302745 Iteration 2 RMS(Cart)= 0.00390463 RMS(Int)= 0.00128229 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00128226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61578 -0.00969 0.00000 0.01504 0.01648 2.63226 R2 4.08076 0.02224 0.00000 -0.14460 -0.14431 3.93646 R3 2.03001 -0.00057 0.00000 -0.00132 -0.00132 2.02869 R4 2.03013 -0.00045 0.00000 0.00016 0.00016 2.03029 R5 2.64444 -0.01467 0.00000 -0.02126 -0.02061 2.62383 R6 2.04165 -0.00818 0.00000 0.00450 0.00450 2.04615 R7 4.05235 0.01729 0.00000 -0.14512 -0.14542 3.90693 R8 2.02991 -0.00047 0.00000 0.00012 0.00012 2.03003 R9 2.02921 0.00021 0.00000 0.00101 0.00101 2.03022 R10 2.64215 -0.01029 0.00000 -0.00915 -0.00990 2.63225 R11 2.02835 0.00022 0.00000 0.00453 0.00453 2.03288 R12 2.02968 -0.00033 0.00000 -0.00046 -0.00046 2.02922 R13 2.64580 -0.01657 0.00000 -0.03081 -0.03215 2.61365 R14 2.04351 -0.00873 0.00000 0.00006 0.00006 2.04357 R15 2.02852 -0.00017 0.00000 0.00356 0.00356 2.03208 R16 2.03016 -0.00054 0.00000 -0.00097 -0.00097 2.02919 A1 1.63457 0.01089 0.00000 0.12987 0.12990 1.76447 A2 2.11688 -0.00123 0.00000 -0.00426 -0.00556 2.11132 A3 2.07378 -0.00115 0.00000 -0.01810 -0.01727 2.05650 A4 1.72110 0.00370 0.00000 -0.01267 -0.01390 1.70720 A5 1.72817 -0.01249 0.00000 -0.06552 -0.06486 1.66331 A6 2.01480 0.00125 0.00000 -0.00123 -0.00266 2.01214 A7 2.02404 0.02199 0.00000 -0.00817 -0.01326 2.01078 A8 2.07275 -0.01085 0.00000 0.00125 0.00014 2.07288 A9 2.09654 -0.01311 0.00000 -0.03833 -0.03830 2.05825 A10 1.67222 0.00931 0.00000 0.07979 0.07927 1.75149 A11 2.11992 -0.00359 0.00000 -0.02000 -0.01889 2.10103 A12 2.05689 0.00091 0.00000 0.01551 0.01561 2.07250 A13 1.72497 0.00581 0.00000 -0.01368 -0.01341 1.71156 A14 1.73344 -0.01311 0.00000 -0.06145 -0.06171 1.67172 A15 2.00762 0.00140 0.00000 0.00044 -0.00063 2.00699 A16 1.70335 0.00944 0.00000 0.05460 0.05232 1.75567 A17 1.68570 -0.01052 0.00000 0.01190 0.01191 1.69761 A18 1.71676 0.00420 0.00000 -0.01215 -0.00966 1.70710 A19 2.05712 -0.00139 0.00000 -0.02172 -0.02118 2.03594 A20 2.13726 -0.00187 0.00000 -0.01119 -0.01263 2.12463 A21 2.00001 0.00149 0.00000 0.00816 0.00754 2.00755 A22 1.97565 0.02289 0.00000 0.05008 0.05172 2.02737 A23 2.08746 -0.01185 0.00000 -0.02202 -0.02289 2.06457 A24 2.10741 -0.01269 0.00000 -0.04866 -0.05025 2.05716 A25 1.73148 0.00614 0.00000 0.00409 0.00034 1.73183 A26 1.66748 -0.01111 0.00000 0.01411 0.01530 1.68279 A27 1.71016 0.00657 0.00000 0.02592 0.02756 1.73772 A28 2.05727 0.00033 0.00000 -0.00598 -0.00501 2.05226 A29 2.12554 -0.00213 0.00000 -0.01043 -0.01102 2.11452 A30 2.00949 0.00078 0.00000 -0.00319 -0.00405 2.00543 D1 1.43226 -0.01904 0.00000 -0.14902 -0.14934 1.28292 D2 -1.26777 -0.01130 0.00000 -0.03456 -0.03424 -1.30201 D3 -3.06406 -0.00797 0.00000 -0.08227 -0.08233 3.13680 D4 0.51909 -0.00022 0.00000 0.03219 0.03278 0.55187 D5 -0.35459 -0.01067 0.00000 -0.14485 -0.14485 -0.49944 D6 -3.05462 -0.00292 0.00000 -0.03039 -0.02974 -3.08437 D7 -0.01669 0.00022 0.00000 -0.00503 -0.00226 -0.01894 D8 -2.10135 0.00131 0.00000 -0.00308 -0.00091 -2.10226 D9 2.15038 0.00161 0.00000 -0.00730 -0.00552 2.14487 D10 -2.15318 -0.00155 0.00000 -0.02705 -0.02640 -2.17958 D11 2.04533 -0.00046 0.00000 -0.02510 -0.02504 2.02029 D12 0.01388 -0.00016 0.00000 -0.02932 -0.02966 -0.01577 D13 2.07679 -0.00063 0.00000 -0.00585 -0.00598 2.07080 D14 -0.00788 0.00046 0.00000 -0.00390 -0.00463 -0.01251 D15 -2.03933 0.00076 0.00000 -0.00812 -0.00924 -2.04857 D16 -1.42148 0.02020 0.00000 0.16331 0.16203 -1.25945 D17 3.04521 0.00804 0.00000 0.13253 0.13182 -3.10615 D18 0.38948 0.01057 0.00000 0.14137 0.14063 0.53012 D19 1.27215 0.01312 0.00000 0.05797 0.05821 1.33036 D20 -0.54435 0.00096 0.00000 0.02718 0.02800 -0.51634 D21 3.08311 0.00349 0.00000 0.03602 0.03682 3.11993 D22 -0.04761 0.00224 0.00000 0.04323 0.03996 -0.00765 D23 2.03532 0.00047 0.00000 0.03477 0.03289 2.06821 D24 -2.22105 0.00053 0.00000 0.04336 0.04128 -2.17977 D25 2.10166 0.00216 0.00000 0.03956 0.03802 2.13968 D26 -2.09859 0.00039 0.00000 0.03110 0.03095 -2.06764 D27 -0.07177 0.00046 0.00000 0.03969 0.03934 -0.03243 D28 -2.13344 0.00176 0.00000 0.02043 0.01995 -2.11349 D29 -0.05052 -0.00001 0.00000 0.01197 0.01288 -0.03763 D30 1.97631 0.00005 0.00000 0.02056 0.02127 1.99758 D31 1.36348 -0.01706 0.00000 -0.06307 -0.06574 1.29774 D32 -1.28985 -0.01066 0.00000 -0.00889 -0.01026 -1.30011 D33 -0.41003 -0.00989 0.00000 -0.10248 -0.10314 -0.51317 D34 -3.06335 -0.00350 0.00000 -0.04831 -0.04766 -3.11101 D35 -3.08724 -0.00594 0.00000 -0.04350 -0.04552 -3.13275 D36 0.54262 0.00046 0.00000 0.01067 0.00997 0.55259 D37 -1.34656 0.01918 0.00000 0.07816 0.07853 -1.26803 D38 0.42188 0.00986 0.00000 0.09529 0.09514 0.51701 D39 3.09660 0.00763 0.00000 0.04715 0.04842 -3.13817 D40 1.30056 0.01313 0.00000 0.03203 0.03163 1.33220 D41 3.06899 0.00380 0.00000 0.04916 0.04825 3.11724 D42 -0.53947 0.00158 0.00000 0.00103 0.00153 -0.53794 Item Value Threshold Converged? Maximum Force 0.022895 0.000450 NO RMS Force 0.008914 0.000300 NO Maximum Displacement 0.197154 0.001800 NO RMS Displacement 0.064220 0.001200 NO Predicted change in Energy=-1.450561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859206 2.218331 1.355528 2 6 0 0.439245 0.957398 1.772591 3 6 0 0.651327 -0.068088 0.860862 4 6 0 -0.784641 0.389997 -0.554250 5 6 0 -1.355740 1.524136 0.018311 6 6 0 -0.606336 2.684621 -0.049461 7 1 0 0.735739 3.078300 1.986158 8 1 0 -0.420324 0.884486 2.426985 9 1 0 -2.010726 1.394362 0.868959 10 1 0 0.060477 2.798680 -0.885337 11 1 0 -0.968325 3.604881 0.369027 12 1 0 1.679797 2.270361 0.663990 13 1 0 0.329491 -1.068446 1.083811 14 1 0 1.488812 0.000711 0.191453 15 1 0 -0.114831 0.551701 -1.380354 16 1 0 -1.291771 -0.556510 -0.559217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392932 0.000000 3 C 2.348536 1.388472 0.000000 4 C 3.113245 2.689616 2.067459 0.000000 5 C 2.678814 2.573065 2.696922 1.392929 0.000000 6 C 2.083083 2.719634 3.160350 2.356248 1.383086 7 H 1.073538 2.152148 3.342630 3.999025 3.265292 8 H 2.136436 1.082776 2.123340 3.043848 2.661929 9 H 3.025258 2.647611 3.037327 2.130154 1.081411 10 H 2.448724 3.255513 3.408324 2.574023 2.108723 11 H 2.497114 3.310651 4.044240 3.349875 2.145366 12 H 1.074384 2.119396 2.562197 3.330666 3.191902 13 H 3.340259 2.142547 1.074244 2.459998 3.270592 14 H 2.582501 2.125286 1.074347 2.424089 3.231451 15 H 3.348351 3.226864 2.448302 1.075752 2.107545 16 H 3.999087 3.275006 2.455770 1.073816 2.160259 6 7 8 9 10 6 C 0.000000 7 H 2.469796 0.000000 8 H 3.067225 2.518656 0.000000 9 H 2.116737 3.409817 2.284031 0.000000 10 H 1.075331 2.963047 3.855746 3.056066 0.000000 11 H 1.073800 2.407537 3.454858 2.494579 1.811580 12 H 2.430437 1.814425 3.072345 3.798597 2.302549 13 H 4.030582 4.263187 2.486017 3.404145 4.347939 14 H 3.413364 3.641378 3.069765 3.827276 3.320880 15 H 2.561679 4.294249 3.834045 3.060049 2.307528 16 H 3.351806 4.878686 3.428307 2.522397 3.632110 11 12 13 14 15 11 H 0.000000 12 H 2.980016 0.000000 13 H 4.902573 3.625908 0.000000 14 H 4.365673 2.326173 1.812022 0.000000 15 H 3.620869 3.217735 2.982349 2.312107 0.000000 16 H 4.275913 4.279912 2.364341 2.933537 1.813170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661131 1.408991 -0.217467 2 6 0 1.244968 0.359063 0.487548 3 6 0 1.330790 -0.842007 -0.203769 4 6 0 -0.656662 -1.411578 -0.207194 5 6 0 -1.227838 -0.352166 0.493986 6 6 0 -1.343266 0.842373 -0.193532 7 1 0 0.544358 2.377659 0.230339 8 1 0 1.116641 0.317789 1.561900 9 1 0 -1.080241 -0.307113 1.564329 10 1 0 -1.466901 0.792845 -1.260583 11 1 0 -1.768923 1.711845 0.271097 12 1 0 0.752268 1.406252 -1.287975 13 1 0 1.736968 -1.715100 0.272390 14 1 0 1.437932 -0.816517 -1.272456 15 1 0 -0.795430 -1.414786 -1.273953 16 1 0 -0.531413 -2.380937 0.237481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117130 4.0500993 2.5874647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0350836758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971477 0.000032 -0.013840 -0.236730 Ang= 27.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.585396042 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006532134 -0.002747099 0.016167223 2 6 0.021768283 0.007279590 -0.013418607 3 6 -0.009652591 -0.006400859 0.007792328 4 6 -0.010495392 0.000519211 0.004843145 5 6 0.007527409 -0.001251210 -0.018830677 6 6 -0.009831083 0.001817101 0.002810175 7 1 0.000086721 -0.000246871 0.000754965 8 1 0.013676673 -0.001365802 0.005862575 9 1 -0.006823796 0.002599341 -0.012200262 10 1 -0.000865602 0.001856228 -0.000058571 11 1 -0.000230556 -0.000758294 0.001415143 12 1 0.001909103 0.000641794 0.002425493 13 1 0.001129725 -0.000134705 0.000912264 14 1 0.001599308 -0.000837079 0.002205284 15 1 -0.001275951 -0.002368888 -0.001045893 16 1 -0.001990117 0.001397540 0.000365413 ------------------------------------------------------------------- Cartesian Forces: Max 0.021768283 RMS 0.006975265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017123338 RMS 0.005674605 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 --- -0.19513 0.00288 0.00894 0.01475 0.01920 Eigenvalues --- 0.02020 0.02270 0.02487 0.02577 0.02802 Eigenvalues --- 0.02901 0.03035 0.03684 0.04772 0.05478 Eigenvalues --- 0.05690 0.06058 0.06221 0.06649 0.06867 Eigenvalues --- 0.06937 0.07889 0.08676 0.10994 0.12608 Eigenvalues --- 0.14241 0.17166 0.30260 0.35880 0.36002 Eigenvalues --- 0.38008 0.38158 0.38231 0.38408 0.38499 Eigenvalues --- 0.38747 0.38899 0.38944 0.39148 0.41096 Eigenvalues --- 0.46114 0.668631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60963 -0.52611 -0.23492 -0.23160 0.21170 R13 D35 D17 D20 D4 1 0.20495 -0.10766 0.10706 0.10308 0.10029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06660 0.21170 -0.00061 -0.19513 2 R2 -0.57453 -0.52611 -0.00131 0.00288 3 R3 0.00414 -0.00290 -0.00049 0.00894 4 R4 0.00343 -0.00370 -0.00958 0.01475 5 R5 -0.06540 -0.23492 0.00629 0.01920 6 R6 0.00003 0.00385 0.00303 0.02020 7 R7 0.57197 0.60963 0.00109 0.02270 8 R8 -0.00418 0.00090 0.00021 0.02487 9 R9 -0.00348 0.00348 -0.00106 0.02577 10 R10 -0.06632 -0.23160 -0.00153 0.02802 11 R11 -0.00347 0.00346 0.00153 0.02901 12 R12 -0.00419 0.00090 0.00022 0.03035 13 R13 0.06475 0.20495 0.00073 0.03684 14 R14 0.00002 0.00237 -0.00772 0.04772 15 R15 0.00344 -0.00360 0.00023 0.05478 16 R16 0.00414 -0.00271 -0.00049 0.05690 17 A1 0.10849 0.09968 0.00090 0.06058 18 A2 -0.03907 -0.02556 0.00033 0.06221 19 A3 -0.02152 -0.03327 0.00145 0.06649 20 A4 0.03951 -0.01485 0.00176 0.06867 21 A5 0.01455 0.02515 0.00136 0.06937 22 A6 -0.01828 0.00570 -0.00061 0.07889 23 A7 0.00170 0.00232 0.00030 0.08676 24 A8 -0.01310 -0.00422 0.00004 0.10994 25 A9 0.01117 0.00041 0.00177 0.12608 26 A10 -0.10504 -0.09737 -0.00295 0.14241 27 A11 0.03778 0.02902 0.00126 0.17166 28 A12 0.02204 0.03367 -0.00089 0.30260 29 A13 -0.04188 0.00334 0.00931 0.35880 30 A14 -0.01522 -0.01967 0.00610 0.36002 31 A15 0.01858 -0.00769 0.00022 0.38008 32 A16 -0.10634 -0.09209 0.00012 0.38158 33 A17 -0.01716 -0.02108 0.00083 0.38231 34 A18 -0.03939 0.00042 -0.00308 0.38408 35 A19 0.02397 0.02908 -0.00180 0.38499 36 A20 0.03931 0.03492 -0.00005 0.38747 37 A21 0.02002 -0.00681 -0.00045 0.38899 38 A22 -0.00255 -0.00047 -0.00033 0.38944 39 A23 0.01331 0.00942 -0.00360 0.39148 40 A24 -0.01171 -0.01155 0.00106 0.41096 41 A25 0.10575 0.08925 0.01307 0.46114 42 A26 0.01609 0.02655 0.04773 0.66863 43 A27 0.04044 -0.00964 0.000001000.00000 44 A28 -0.02243 -0.02932 0.000001000.00000 45 A29 -0.03906 -0.02767 0.000001000.00000 46 A30 -0.01998 0.00389 0.000001000.00000 47 D1 0.06328 0.05776 0.000001000.00000 48 D2 0.05991 0.06020 0.000001000.00000 49 D3 0.17093 0.09785 0.000001000.00000 50 D4 0.16756 0.10029 0.000001000.00000 51 D5 -0.01018 -0.01934 0.000001000.00000 52 D6 -0.01355 -0.01689 0.000001000.00000 53 D7 -0.00088 0.00255 0.000001000.00000 54 D8 -0.00496 0.00664 0.000001000.00000 55 D9 0.00329 -0.00186 0.000001000.00000 56 D10 -0.00454 0.00500 0.000001000.00000 57 D11 -0.00861 0.00909 0.000001000.00000 58 D12 -0.00037 0.00059 0.000001000.00000 59 D13 0.00449 -0.00330 0.000001000.00000 60 D14 0.00041 0.00080 0.000001000.00000 61 D15 0.00865 -0.00771 0.000001000.00000 62 D16 0.06529 0.05708 0.000001000.00000 63 D17 0.17206 0.10706 0.000001000.00000 64 D18 -0.00917 -0.01442 0.000001000.00000 65 D19 0.06055 0.05311 0.000001000.00000 66 D20 0.16732 0.10308 0.000001000.00000 67 D21 -0.01391 -0.01839 0.000001000.00000 68 D22 0.00074 0.00516 0.000001000.00000 69 D23 -0.00552 0.00669 0.000001000.00000 70 D24 0.00307 -0.00483 0.000001000.00000 71 D25 -0.00256 0.00884 0.000001000.00000 72 D26 -0.00882 0.01036 0.000001000.00000 73 D27 -0.00023 -0.00115 0.000001000.00000 74 D28 0.00567 -0.00254 0.000001000.00000 75 D29 -0.00059 -0.00102 0.000001000.00000 76 D30 0.00801 -0.01253 0.000001000.00000 77 D31 -0.06502 -0.05695 0.000001000.00000 78 D32 -0.05947 -0.04844 0.000001000.00000 79 D33 0.00718 0.01018 0.000001000.00000 80 D34 0.01274 0.01869 0.000001000.00000 81 D35 -0.17315 -0.10766 0.000001000.00000 82 D36 -0.16759 -0.09915 0.000001000.00000 83 D37 -0.06258 -0.05602 0.000001000.00000 84 D38 0.01013 0.01751 0.000001000.00000 85 D39 -0.17026 -0.09532 0.000001000.00000 86 D40 -0.06007 -0.05777 0.000001000.00000 87 D41 0.01264 0.01576 0.000001000.00000 88 D42 -0.16775 -0.09706 0.000001000.00000 RFO step: Lambda0=1.896013833D-06 Lambda=-1.08671128D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04934343 RMS(Int)= 0.00195692 Iteration 2 RMS(Cart)= 0.00240065 RMS(Int)= 0.00096391 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00096390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00758 0.00000 -0.00540 -0.00551 2.62675 R2 3.93646 0.01712 0.00000 -0.09667 -0.09672 3.83973 R3 2.02869 0.00024 0.00000 0.00192 0.00192 2.03061 R4 2.03029 -0.00007 0.00000 0.00269 0.00269 2.03298 R5 2.62383 0.00053 0.00000 0.02826 0.02890 2.65273 R6 2.04615 -0.00722 0.00000 -0.00015 -0.00015 2.04600 R7 3.90693 0.01590 0.00000 -0.08435 -0.08429 3.82264 R8 2.03003 -0.00002 0.00000 0.00062 0.00062 2.03065 R9 2.03022 -0.00018 0.00000 0.00293 0.00293 2.03315 R10 2.63225 -0.00449 0.00000 -0.01547 -0.01610 2.61616 R11 2.03288 -0.00035 0.00000 -0.00064 -0.00064 2.03223 R12 2.02922 -0.00029 0.00000 0.00093 0.00093 2.03015 R13 2.61365 0.00070 0.00000 0.01939 0.01946 2.63311 R14 2.04357 -0.00578 0.00000 0.00318 0.00318 2.04675 R15 2.03208 -0.00029 0.00000 -0.00015 -0.00015 2.03193 R16 2.02919 -0.00002 0.00000 0.00025 0.00025 2.02944 A1 1.76447 0.00188 0.00000 0.04428 0.04259 1.80706 A2 2.11132 -0.00140 0.00000 -0.00532 -0.00701 2.10431 A3 2.05650 0.00035 0.00000 -0.02732 -0.02959 2.02691 A4 1.70720 0.00646 0.00000 0.03796 0.03828 1.74548 A5 1.66331 -0.00598 0.00000 0.02423 0.02550 1.68881 A6 2.01214 -0.00021 0.00000 -0.01882 -0.02088 1.99126 A7 2.01078 0.01589 0.00000 0.01180 0.00946 2.02024 A8 2.07288 -0.00807 0.00000 -0.01672 -0.01626 2.05662 A9 2.05825 -0.00754 0.00000 -0.01685 -0.01608 2.04216 A10 1.75149 0.00431 0.00000 0.07999 0.07920 1.83070 A11 2.10103 -0.00050 0.00000 -0.00453 -0.00651 2.09451 A12 2.07250 -0.00148 0.00000 -0.03908 -0.04178 2.03072 A13 1.71156 0.00457 0.00000 0.00076 0.00125 1.71281 A14 1.67172 -0.00530 0.00000 0.02243 0.02375 1.69548 A15 2.00699 0.00015 0.00000 -0.00659 -0.00807 1.99891 A16 1.75567 0.00310 0.00000 0.01228 0.00952 1.76518 A17 1.69761 -0.00765 0.00000 0.00902 0.00969 1.70729 A18 1.70710 0.00675 0.00000 0.01884 0.02010 1.72721 A19 2.03594 0.00216 0.00000 0.02359 0.02377 2.05971 A20 2.12463 -0.00341 0.00000 -0.03707 -0.03701 2.08762 A21 2.00755 -0.00009 0.00000 -0.00647 -0.00700 2.00055 A22 2.02737 0.01337 0.00000 0.03389 0.03422 2.06159 A23 2.06457 -0.00691 0.00000 -0.02178 -0.02237 2.04220 A24 2.05716 -0.00656 0.00000 -0.02133 -0.02131 2.03584 A25 1.73183 0.00532 0.00000 0.05278 0.05124 1.78307 A26 1.68279 -0.00695 0.00000 0.00786 0.00711 1.68989 A27 1.73772 0.00307 0.00000 -0.01575 -0.01393 1.72380 A28 2.05226 0.00042 0.00000 0.00646 0.00638 2.05864 A29 2.11452 -0.00170 0.00000 -0.02472 -0.02527 2.08925 A30 2.00543 0.00036 0.00000 -0.00418 -0.00450 2.00094 D1 1.28292 -0.01209 0.00000 -0.11794 -0.11824 1.16467 D2 -1.30201 -0.01041 0.00000 -0.07395 -0.07406 -1.37607 D3 3.13680 -0.00341 0.00000 -0.04320 -0.04395 3.09285 D4 0.55187 -0.00174 0.00000 0.00079 0.00024 0.55211 D5 -0.49944 -0.00627 0.00000 -0.16357 -0.16248 -0.66191 D6 -3.08437 -0.00459 0.00000 -0.11958 -0.11829 3.08053 D7 -0.01894 0.00022 0.00000 -0.00669 -0.00502 -0.02396 D8 -2.10226 0.00034 0.00000 -0.02699 -0.02617 -2.12843 D9 2.14487 0.00103 0.00000 -0.02127 -0.02028 2.12458 D10 -2.17958 -0.00098 0.00000 -0.02662 -0.02615 -2.20573 D11 2.02029 -0.00085 0.00000 -0.04692 -0.04730 1.97298 D12 -0.01577 -0.00017 0.00000 -0.04120 -0.04142 -0.05719 D13 2.07080 -0.00068 0.00000 -0.01871 -0.01787 2.05293 D14 -0.01251 -0.00055 0.00000 -0.03901 -0.03902 -0.05154 D15 -2.04857 0.00013 0.00000 -0.03329 -0.03313 -2.08171 D16 -1.25945 0.00995 0.00000 0.09456 0.09593 -1.16352 D17 -3.10615 0.00174 0.00000 0.04239 0.04326 -3.06289 D18 0.53012 0.00582 0.00000 0.15718 0.15608 0.68620 D19 1.33036 0.00803 0.00000 0.05090 0.05197 1.38234 D20 -0.51634 -0.00018 0.00000 -0.00128 -0.00069 -0.51704 D21 3.11993 0.00390 0.00000 0.11351 0.11212 -3.05113 D22 -0.00765 -0.00216 0.00000 0.00017 0.00011 -0.00754 D23 2.06821 -0.00131 0.00000 0.03050 0.03049 2.09869 D24 -2.17977 -0.00163 0.00000 0.02977 0.02995 -2.14982 D25 2.13968 -0.00004 0.00000 0.01864 0.01888 2.15856 D26 -2.06764 0.00082 0.00000 0.04897 0.04926 -2.01839 D27 -0.03243 0.00049 0.00000 0.04824 0.04872 0.01629 D28 -2.11349 -0.00015 0.00000 0.01668 0.01591 -2.09758 D29 -0.03763 0.00071 0.00000 0.04701 0.04629 0.00866 D30 1.99758 0.00038 0.00000 0.04628 0.04575 2.04333 D31 1.29774 -0.01242 0.00000 -0.08464 -0.08462 1.21312 D32 -1.30011 -0.01028 0.00000 -0.06125 -0.06067 -1.36077 D33 -0.51317 -0.00595 0.00000 -0.10948 -0.10942 -0.62259 D34 -3.11101 -0.00382 0.00000 -0.08609 -0.08547 3.08670 D35 -3.13275 -0.00319 0.00000 -0.06668 -0.06758 3.08285 D36 0.55259 -0.00106 0.00000 -0.04329 -0.04363 0.50896 D37 -1.26803 0.01035 0.00000 0.05806 0.05933 -1.20870 D38 0.51701 0.00542 0.00000 0.09910 0.09978 0.61680 D39 -3.13817 0.00358 0.00000 0.05008 0.05141 -3.08675 D40 1.33220 0.00808 0.00000 0.03453 0.03504 1.36724 D41 3.11724 0.00315 0.00000 0.07557 0.07549 -3.09045 D42 -0.53794 0.00131 0.00000 0.02655 0.02712 -0.51082 Item Value Threshold Converged? Maximum Force 0.017123 0.000450 NO RMS Force 0.005675 0.000300 NO Maximum Displacement 0.192328 0.001800 NO RMS Displacement 0.049346 0.001200 NO Predicted change in Energy=-6.739895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838686 2.244208 1.351621 2 6 0 0.491094 0.970451 1.786214 3 6 0 0.615056 -0.053730 0.834246 4 6 0 -0.784144 0.365249 -0.565268 5 6 0 -1.349906 1.515277 -0.041874 6 6 0 -0.583453 2.678887 -0.033005 7 1 0 0.730746 3.092176 2.002746 8 1 0 -0.318548 0.883136 2.499718 9 1 0 -2.053408 1.390816 0.772181 10 1 0 0.087174 2.846948 -0.856521 11 1 0 -0.978097 3.572695 0.412745 12 1 0 1.683689 2.304480 0.688523 13 1 0 0.296439 -1.051606 1.073890 14 1 0 1.472249 -0.002086 0.186092 15 1 0 -0.123124 0.465756 -1.407564 16 1 0 -1.333051 -0.557736 -0.534686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390018 0.000000 3 C 2.366053 1.403764 0.000000 4 C 3.136643 2.742620 2.022855 0.000000 5 C 2.695015 2.651042 2.662789 1.384410 0.000000 6 C 2.031900 2.717161 3.107369 2.382541 1.393384 7 H 1.074552 2.146168 3.357901 4.040509 3.316051 8 H 2.123637 1.082697 2.126765 3.143108 2.814781 9 H 3.070544 2.771184 3.035007 2.109879 1.083093 10 H 2.409141 3.266258 3.398719 2.646291 2.121838 11 H 2.438661 3.288863 3.983310 3.358845 2.139601 12 H 1.075808 2.099248 2.593138 3.379765 3.218544 13 H 3.351651 2.152675 1.074571 2.421152 3.247194 14 H 2.608774 2.113973 1.075895 2.406405 3.212307 15 H 3.420683 3.291230 2.416709 1.075412 2.114615 16 H 4.015656 3.324069 2.433746 1.074307 2.130852 6 7 8 9 10 6 C 0.000000 7 H 2.458091 0.000000 8 H 3.116020 2.495567 0.000000 9 H 2.113816 3.487181 2.500373 0.000000 10 H 1.075250 2.941043 3.909669 3.058608 0.000000 11 H 1.073933 2.383097 3.467592 2.458878 1.809018 12 H 2.408468 1.804369 3.051163 3.848074 2.286984 13 H 3.989487 4.268761 2.480811 3.402681 4.355342 14 H 3.385488 3.663948 3.056704 3.835874 3.335037 15 H 2.645612 4.388324 3.934367 3.054999 2.453151 16 H 3.359957 4.900987 3.508980 2.454317 3.703038 11 12 13 14 15 11 H 0.000000 12 H 2.961340 0.000000 13 H 4.842078 3.651888 0.000000 14 H 4.339888 2.370104 1.808924 0.000000 15 H 3.701024 3.322508 2.938712 2.303004 0.000000 16 H 4.252538 4.334656 2.342362 2.949233 1.809247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320854 0.830143 -0.208625 2 6 0 1.287957 -0.390307 0.455881 3 6 0 0.596252 -1.422199 -0.197800 4 6 0 -1.338777 -0.832617 -0.197266 5 6 0 -1.248973 0.379044 0.466363 6 6 0 -0.617769 1.438162 -0.182766 7 1 0 1.790752 1.685119 0.241788 8 1 0 1.242137 -0.375942 1.537512 9 1 0 -1.152527 0.343362 1.544564 10 1 0 -0.739839 1.521197 -1.247832 11 1 0 -0.488911 2.374271 0.327556 12 1 0 1.425044 0.784555 -1.278405 13 1 0 0.465814 -2.372573 0.286429 14 1 0 0.718864 -1.477862 -1.265235 15 1 0 -1.486808 -0.815420 -1.262303 16 1 0 -1.771789 -1.680062 0.301205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848663 4.0690910 2.5603177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7103114506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957038 -0.000146 -0.002727 0.289949 Ang= -33.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724803. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592142378 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006206550 -0.002426599 0.013284551 2 6 0.000079492 -0.005369976 -0.017955207 3 6 0.002979013 -0.000600581 0.017453548 4 6 -0.007429400 -0.002373982 0.000551139 5 6 0.007863989 0.010222119 -0.003934865 6 6 -0.013181108 -0.001817329 -0.000319050 7 1 -0.001046202 -0.000566830 0.000650981 8 1 0.010309005 -0.001038984 0.003701298 9 1 -0.004126152 0.002502321 -0.010460158 10 1 0.000016841 0.000575733 -0.000124138 11 1 -0.001154569 0.000233415 -0.000746140 12 1 -0.000776088 0.002678598 -0.001366153 13 1 0.001905577 -0.000044969 0.002106911 14 1 -0.001242031 -0.001545207 -0.001886494 15 1 0.000351008 -0.000733054 0.000056985 16 1 -0.000755926 0.000305327 -0.001013208 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955207 RMS 0.005758199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012960232 RMS 0.003977489 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 --- -0.19482 0.00299 0.00874 0.01788 0.01842 Eigenvalues --- 0.02101 0.02262 0.02507 0.02671 0.02793 Eigenvalues --- 0.02894 0.03024 0.03716 0.04521 0.05454 Eigenvalues --- 0.05649 0.06016 0.06198 0.06642 0.06793 Eigenvalues --- 0.06980 0.08032 0.08655 0.10904 0.12666 Eigenvalues --- 0.14253 0.16721 0.30099 0.35634 0.35978 Eigenvalues --- 0.38008 0.38157 0.38231 0.38459 0.38517 Eigenvalues --- 0.38749 0.38899 0.38942 0.39250 0.41113 Eigenvalues --- 0.45742 0.647651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61372 -0.53070 -0.23561 -0.22991 0.20999 R13 D17 D35 D20 D4 1 0.20572 0.10488 -0.10403 0.10057 0.09710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06478 0.20999 0.00034 -0.19482 2 R2 -0.57619 -0.53070 0.00346 0.00299 3 R3 0.00417 -0.00289 0.00192 0.00874 4 R4 0.00346 -0.00367 0.00057 0.01788 5 R5 -0.06592 -0.23561 -0.00629 0.01842 6 R6 0.00000 0.00380 0.00409 0.02101 7 R7 0.57623 0.61372 -0.00082 0.02262 8 R8 -0.00416 0.00091 -0.00099 0.02507 9 R9 -0.00345 0.00348 -0.00186 0.02671 10 R10 -0.06433 -0.22991 -0.00100 0.02793 11 R11 -0.00346 0.00346 0.00130 0.02894 12 R12 -0.00417 0.00091 0.00042 0.03024 13 R13 0.06553 0.20572 0.00013 0.03716 14 R14 0.00000 0.00231 -0.00465 0.04521 15 R15 0.00345 -0.00357 0.00032 0.05454 16 R16 0.00416 -0.00270 0.00027 0.05649 17 A1 0.10598 0.09600 0.00069 0.06016 18 A2 -0.04761 -0.03016 -0.00010 0.06198 19 A3 -0.02738 -0.03791 -0.00018 0.06642 20 A4 0.04328 -0.00999 0.00043 0.06793 21 A5 0.01539 0.02557 -0.00125 0.06980 22 A6 -0.02359 0.00179 0.00329 0.08032 23 A7 -0.00006 0.00060 -0.00192 0.08655 24 A8 -0.01022 -0.00231 0.00063 0.10904 25 A9 0.01016 -0.00046 -0.00525 0.12666 26 A10 -0.10800 -0.09698 0.00468 0.14253 27 A11 0.04607 0.03365 -0.00166 0.16721 28 A12 0.02958 0.03974 -0.00089 0.30099 29 A13 -0.04328 0.00014 0.00698 0.35634 30 A14 -0.01471 -0.02054 0.00069 0.35978 31 A15 0.02315 -0.00427 -0.00037 0.38008 32 A16 -0.10536 -0.08741 -0.00047 0.38157 33 A17 -0.01359 -0.01860 -0.00084 0.38231 34 A18 -0.04487 -0.00594 0.00325 0.38459 35 A19 0.02653 0.03069 -0.00352 0.38517 36 A20 0.04141 0.03580 -0.00079 0.38749 37 A21 0.02222 -0.00508 0.00010 0.38899 38 A22 0.00015 0.00168 -0.00027 0.38942 39 A23 0.01091 0.00723 0.00644 0.39250 40 A24 -0.01089 -0.01101 0.00166 0.41113 41 A25 0.10726 0.08889 0.00782 0.45742 42 A26 0.01374 0.02431 0.03226 0.64765 43 A27 0.04352 -0.00570 0.000001000.00000 44 A28 -0.02682 -0.03249 0.000001000.00000 45 A29 -0.04205 -0.02897 0.000001000.00000 46 A30 -0.02147 0.00263 0.000001000.00000 47 D1 0.05966 0.05121 0.000001000.00000 48 D2 0.05625 0.05489 0.000001000.00000 49 D3 0.16762 0.09341 0.000001000.00000 50 D4 0.16421 0.09710 0.000001000.00000 51 D5 -0.00853 -0.01929 0.000001000.00000 52 D6 -0.01194 -0.01560 0.000001000.00000 53 D7 0.00009 0.00340 0.000001000.00000 54 D8 -0.00453 0.00626 0.000001000.00000 55 D9 0.00535 -0.00088 0.000001000.00000 56 D10 -0.00642 0.00381 0.000001000.00000 57 D11 -0.01104 0.00667 0.000001000.00000 58 D12 -0.00116 -0.00047 0.000001000.00000 59 D13 0.00474 -0.00236 0.000001000.00000 60 D14 0.00011 0.00050 0.000001000.00000 61 D15 0.01000 -0.00665 0.000001000.00000 62 D16 0.06038 0.05317 0.000001000.00000 63 D17 0.16815 0.10488 0.000001000.00000 64 D18 -0.00865 -0.01203 0.000001000.00000 65 D19 0.05658 0.04886 0.000001000.00000 66 D20 0.16435 0.10057 0.000001000.00000 67 D21 -0.01245 -0.01635 0.000001000.00000 68 D22 0.00051 0.00459 0.000001000.00000 69 D23 -0.00483 0.00707 0.000001000.00000 70 D24 0.00449 -0.00415 0.000001000.00000 71 D25 -0.00532 0.00722 0.000001000.00000 72 D26 -0.01065 0.00970 0.000001000.00000 73 D27 -0.00133 -0.00152 0.000001000.00000 74 D28 0.00623 -0.00168 0.000001000.00000 75 D29 0.00090 0.00079 0.000001000.00000 76 D30 0.01022 -0.01042 0.000001000.00000 77 D31 -0.06082 -0.05320 0.000001000.00000 78 D32 -0.05760 -0.04588 0.000001000.00000 79 D33 0.00975 0.01101 0.000001000.00000 80 D34 0.01297 0.01832 0.000001000.00000 81 D35 -0.16846 -0.10403 0.000001000.00000 82 D36 -0.16524 -0.09671 0.000001000.00000 83 D37 -0.06173 -0.05246 0.000001000.00000 84 D38 0.00974 0.01844 0.000001000.00000 85 D39 -0.16929 -0.09298 0.000001000.00000 86 D40 -0.05793 -0.05389 0.000001000.00000 87 D41 0.01354 0.01700 0.000001000.00000 88 D42 -0.16549 -0.09441 0.000001000.00000 RFO step: Lambda0=6.094720661D-07 Lambda=-6.88325367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06598138 RMS(Int)= 0.00241364 Iteration 2 RMS(Cart)= 0.00268772 RMS(Int)= 0.00107453 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00107453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62675 0.00049 0.00000 0.01461 0.01529 2.64204 R2 3.83973 0.01296 0.00000 -0.11044 -0.11057 3.72916 R3 2.03061 0.00005 0.00000 0.00016 0.00016 2.03077 R4 2.03298 0.00038 0.00000 0.00267 0.00267 2.03565 R5 2.65273 -0.00830 0.00000 -0.04780 -0.04888 2.60385 R6 2.04600 -0.00519 0.00000 0.00552 0.00552 2.05152 R7 3.82264 0.01272 0.00000 -0.11220 -0.11204 3.71060 R8 2.03065 -0.00005 0.00000 0.00056 0.00056 2.03120 R9 2.03315 0.00007 0.00000 0.00169 0.00169 2.03483 R10 2.61616 0.00325 0.00000 0.05232 0.05345 2.66961 R11 2.03223 0.00010 0.00000 -0.00018 -0.00018 2.03206 R12 2.03015 0.00010 0.00000 0.00163 0.00163 2.03178 R13 2.63311 -0.00663 0.00000 -0.00892 -0.00972 2.62339 R14 2.04675 -0.00547 0.00000 0.00328 0.00328 2.05003 R15 2.03193 0.00020 0.00000 0.00040 0.00040 2.03233 R16 2.02944 0.00031 0.00000 0.00347 0.00347 2.03291 A1 1.80706 0.00201 0.00000 0.03012 0.02998 1.83704 A2 2.10431 -0.00064 0.00000 -0.01517 -0.01678 2.08753 A3 2.02691 0.00097 0.00000 0.01384 0.01522 2.04213 A4 1.74548 0.00220 0.00000 0.00493 0.00656 1.75204 A5 1.68881 -0.00521 0.00000 -0.01213 -0.01381 1.67500 A6 1.99126 0.00006 0.00000 -0.01314 -0.01316 1.97810 A7 2.02024 0.00933 0.00000 0.07968 0.08048 2.10072 A8 2.05662 -0.00479 0.00000 -0.01690 -0.01752 2.03910 A9 2.04216 -0.00290 0.00000 -0.02810 -0.03054 2.01163 A10 1.83070 -0.00065 0.00000 -0.04893 -0.05179 1.77891 A11 2.09451 -0.00170 0.00000 -0.00942 -0.00843 2.08608 A12 2.03072 0.00208 0.00000 0.03138 0.03171 2.06242 A13 1.71281 0.00640 0.00000 0.03919 0.03939 1.75220 A14 1.69548 -0.00564 0.00000 0.00499 0.00729 1.70276 A15 1.99891 -0.00059 0.00000 -0.01870 -0.01927 1.97964 A16 1.76518 0.00361 0.00000 0.10944 0.10920 1.87439 A17 1.70729 -0.00535 0.00000 -0.02641 -0.02740 1.67990 A18 1.72721 0.00316 0.00000 -0.02280 -0.02203 1.70518 A19 2.05971 0.00018 0.00000 -0.00326 -0.00389 2.05582 A20 2.08762 -0.00113 0.00000 -0.02152 -0.02226 2.06537 A21 2.00055 0.00005 0.00000 -0.01023 -0.01121 1.98934 A22 2.06159 0.00745 0.00000 -0.00364 -0.00697 2.05462 A23 2.04220 -0.00429 0.00000 0.00189 0.00354 2.04573 A24 2.03584 -0.00264 0.00000 -0.01353 -0.01265 2.02319 A25 1.78307 0.00081 0.00000 0.02905 0.02706 1.81013 A26 1.68989 -0.00552 0.00000 -0.00883 -0.00764 1.68225 A27 1.72380 0.00576 0.00000 0.03440 0.03480 1.75860 A28 2.05864 0.00158 0.00000 0.01241 0.01090 2.06954 A29 2.08925 -0.00217 0.00000 -0.02488 -0.02409 2.06515 A30 2.00094 -0.00004 0.00000 -0.01764 -0.01808 1.98285 D1 1.16467 -0.00431 0.00000 -0.02649 -0.02864 1.13603 D2 -1.37607 -0.00609 0.00000 -0.07394 -0.07564 -1.45171 D3 3.09285 -0.00041 0.00000 -0.00585 -0.00717 3.08568 D4 0.55211 -0.00219 0.00000 -0.05330 -0.05417 0.49794 D5 -0.66191 0.00030 0.00000 -0.03462 -0.03587 -0.69778 D6 3.08053 -0.00148 0.00000 -0.08207 -0.08287 2.99766 D7 -0.02396 0.00133 0.00000 0.05404 0.05135 0.02739 D8 -2.12843 0.00122 0.00000 0.03602 0.03495 -2.09347 D9 2.12458 0.00133 0.00000 0.04908 0.04820 2.17279 D10 -2.20573 0.00034 0.00000 0.05707 0.05511 -2.15063 D11 1.97298 0.00023 0.00000 0.03905 0.03871 2.01169 D12 -0.05719 0.00034 0.00000 0.05210 0.05196 -0.00523 D13 2.05293 0.00113 0.00000 0.07272 0.07087 2.12380 D14 -0.05154 0.00102 0.00000 0.05470 0.05448 0.00294 D15 -2.08171 0.00112 0.00000 0.06776 0.06772 -2.01398 D16 -1.16352 0.00688 0.00000 0.04284 0.04219 -1.12133 D17 -3.06289 0.00015 0.00000 0.03265 0.03288 -3.03001 D18 0.68620 0.00065 0.00000 0.03298 0.03213 0.71833 D19 1.38234 0.00792 0.00000 0.09343 0.09231 1.47464 D20 -0.51704 0.00119 0.00000 0.08324 0.08300 -0.43404 D21 -3.05113 0.00169 0.00000 0.08356 0.08224 -2.96889 D22 -0.00754 0.00020 0.00000 0.00947 0.01002 0.00248 D23 2.09869 -0.00027 0.00000 0.02808 0.02825 2.12694 D24 -2.14982 -0.00079 0.00000 0.00569 0.00597 -2.14384 D25 2.15856 0.00079 0.00000 -0.00171 -0.00198 2.15658 D26 -2.01839 0.00032 0.00000 0.01690 0.01625 -2.00214 D27 0.01629 -0.00020 0.00000 -0.00549 -0.00603 0.01026 D28 -2.09758 0.00028 0.00000 -0.01169 -0.01143 -2.10901 D29 0.00866 -0.00019 0.00000 0.00693 0.00679 0.01545 D30 2.04333 -0.00071 0.00000 -0.01547 -0.01548 2.02785 D31 1.21312 -0.00615 0.00000 -0.10459 -0.10519 1.10793 D32 -1.36077 -0.00618 0.00000 -0.07285 -0.07310 -1.43388 D33 -0.62259 -0.00206 0.00000 -0.13833 -0.13877 -0.76136 D34 3.08670 -0.00209 0.00000 -0.10659 -0.10668 2.98002 D35 3.08285 -0.00039 0.00000 -0.06869 -0.06947 3.01339 D36 0.50896 -0.00042 0.00000 -0.03695 -0.03738 0.47158 D37 -1.20870 0.00870 0.00000 0.12074 0.11963 -1.08907 D38 0.61680 0.00320 0.00000 0.13228 0.13134 0.74814 D39 -3.08675 0.00200 0.00000 0.06949 0.06949 -3.01727 D40 1.36724 0.00818 0.00000 0.09406 0.09314 1.46038 D41 -3.09045 0.00268 0.00000 0.10560 0.10486 -2.98559 D42 -0.51082 0.00149 0.00000 0.04281 0.04300 -0.46782 Item Value Threshold Converged? Maximum Force 0.012960 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.189802 0.001800 NO RMS Displacement 0.065774 0.001200 NO Predicted change in Energy=-4.340926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803812 2.253209 1.325887 2 6 0 0.518933 0.941583 1.717282 3 6 0 0.630507 -0.094173 0.815417 4 6 0 -0.753343 0.362869 -0.500509 5 6 0 -1.360933 1.564886 -0.074251 6 6 0 -0.569363 2.703936 -0.017799 7 1 0 0.663203 3.057996 2.024020 8 1 0 -0.243437 0.812215 2.479265 9 1 0 -2.136222 1.488307 0.680676 10 1 0 0.113132 2.896673 -0.826301 11 1 0 -0.988166 3.595641 0.414340 12 1 0 1.649523 2.396462 0.674228 13 1 0 0.310295 -1.080261 1.099024 14 1 0 1.471291 -0.094063 0.142695 15 1 0 -0.096403 0.407203 -1.350671 16 1 0 -1.321427 -0.547561 -0.434247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398110 0.000000 3 C 2.408489 1.377897 0.000000 4 C 3.055133 2.621486 1.963565 0.000000 5 C 2.668389 2.670580 2.740405 1.412695 0.000000 6 C 1.973387 2.701997 3.156478 2.397385 1.388238 7 H 1.074635 2.143387 3.376087 3.955194 3.275553 8 H 2.122139 1.085615 2.086554 3.056299 2.887171 9 H 3.105668 2.902294 3.190171 2.138729 1.084828 10 H 2.350106 3.233709 3.450808 2.697607 2.124172 11 H 2.417483 3.318588 4.049159 3.367923 2.121707 12 H 1.077222 2.117278 2.694734 3.359951 3.211633 13 H 3.377432 2.124529 1.074866 2.402593 3.341613 14 H 2.712040 2.111605 1.076788 2.360401 3.289479 15 H 3.373735 3.174356 2.339169 1.075319 2.137408 16 H 3.931797 3.198992 2.361624 1.075172 2.143267 6 7 8 9 10 6 C 0.000000 7 H 2.411142 0.000000 8 H 3.149629 2.464300 0.000000 9 H 2.102539 3.479264 2.697157 0.000000 10 H 1.075464 2.907393 3.924140 3.051896 0.000000 11 H 1.075768 2.367942 3.544854 2.414503 1.800168 12 H 2.344546 1.797885 3.057988 3.893154 2.205061 13 H 4.042430 4.255036 2.406896 3.571834 4.422867 14 H 3.466818 3.758705 3.036642 3.975861 3.424624 15 H 2.697262 4.358009 3.854097 3.075064 2.552711 16 H 3.363223 4.793942 3.391107 2.460021 3.751589 11 12 13 14 15 11 H 0.000000 12 H 2.909119 0.000000 13 H 4.900902 3.749877 0.000000 14 H 4.442593 2.552843 1.798629 0.000000 15 H 3.751885 3.332510 2.894643 2.222402 0.000000 16 H 4.242321 4.326954 2.301566 2.887524 1.803356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264625 1.513118 -0.170907 2 6 0 0.879241 0.979434 0.430311 3 6 0 1.582563 -0.032353 -0.186314 4 6 0 0.271926 -1.494478 -0.188652 5 6 0 -0.904394 -1.008178 0.424121 6 6 0 -1.573142 0.036226 -0.199740 7 1 0 -0.833185 2.265625 0.344180 8 1 0 0.900305 0.963491 1.515605 9 1 0 -0.936632 -1.011419 1.508465 10 1 0 -1.694157 0.004463 -1.267901 11 1 0 -2.401232 0.491509 0.314323 12 1 0 -0.234480 1.656961 -1.238056 13 1 0 2.397597 -0.503354 0.332545 14 1 0 1.730352 0.027155 -1.251250 15 1 0 0.259325 -1.638721 -1.254178 16 1 0 0.862692 -2.218333 0.343348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5773783 4.1457024 2.5595980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2217631014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836103 -0.002730 0.009279 -0.548487 Ang= -66.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724775. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593146226 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011657955 -0.009635179 0.012364043 2 6 -0.000404119 0.014037865 0.011636547 3 6 0.008558175 -0.005108581 0.000119651 4 6 -0.023844158 0.009185172 -0.004304989 5 6 0.011045703 -0.016171376 -0.003964420 6 6 -0.012607420 0.005230026 -0.005756637 7 1 -0.000537128 -0.001586932 0.001847292 8 1 0.008471865 0.002026707 0.000641395 9 1 -0.000141539 -0.000529065 -0.008920712 10 1 0.000727566 -0.001232182 0.000125648 11 1 -0.000043427 0.000457085 -0.001074057 12 1 -0.000176867 -0.000055721 0.000207286 13 1 0.000998257 0.000492313 0.002285890 14 1 -0.001019821 0.000711954 -0.000980768 15 1 0.000121089 0.000922475 -0.000158112 16 1 -0.002806132 0.001255438 -0.004068056 ------------------------------------------------------------------- Cartesian Forces: Max 0.023844158 RMS 0.006930431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019713786 RMS 0.004675025 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 --- -0.19441 0.00188 0.00932 0.01352 0.01824 Eigenvalues --- 0.02046 0.02257 0.02529 0.02731 0.02802 Eigenvalues --- 0.02919 0.03013 0.04078 0.04813 0.05449 Eigenvalues --- 0.05630 0.06011 0.06296 0.06601 0.06784 Eigenvalues --- 0.06976 0.08010 0.09299 0.11110 0.14039 Eigenvalues --- 0.14610 0.16739 0.30025 0.35475 0.35974 Eigenvalues --- 0.38008 0.38158 0.38232 0.38479 0.38649 Eigenvalues --- 0.38771 0.38899 0.38942 0.39914 0.41277 Eigenvalues --- 0.45553 0.646831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61465 -0.53675 -0.23423 -0.23018 0.21212 R13 D35 D17 D20 A1 1 0.20300 -0.10402 0.10226 0.10058 0.09825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06614 0.21212 0.00109 -0.19441 2 R2 -0.57827 -0.53675 -0.00610 0.00188 3 R3 0.00418 -0.00291 0.00044 0.00932 4 R4 0.00346 -0.00359 -0.00372 0.01352 5 R5 -0.06261 -0.23423 -0.00008 0.01824 6 R6 -0.00002 0.00394 0.00105 0.02046 7 R7 0.57999 0.61465 -0.00010 0.02257 8 R8 -0.00415 0.00092 0.00102 0.02529 9 R9 -0.00345 0.00351 -0.00044 0.02731 10 R10 -0.06616 -0.23018 -0.00035 0.02802 11 R11 -0.00345 0.00340 0.00129 0.02919 12 R12 -0.00416 0.00097 0.00004 0.03013 13 R13 0.06287 0.20300 -0.00383 0.04078 14 R14 -0.00002 0.00248 0.00225 0.04813 15 R15 0.00347 -0.00357 -0.00082 0.05449 16 R16 0.00417 -0.00264 -0.00028 0.05630 17 A1 0.10884 0.09825 -0.00065 0.06011 18 A2 -0.05003 -0.03197 -0.00286 0.06296 19 A3 -0.02972 -0.03913 -0.00026 0.06601 20 A4 0.04464 -0.00782 -0.00117 0.06784 21 A5 0.01197 0.02204 -0.00069 0.06976 22 A6 -0.02370 0.00102 -0.00057 0.08010 23 A7 0.00292 0.00436 0.00708 0.09299 24 A8 -0.01005 -0.00209 0.00119 0.11110 25 A9 0.00808 -0.00276 -0.00766 0.14039 26 A10 -0.10460 -0.09341 -0.01376 0.14610 27 A11 0.04489 0.03345 -0.01420 0.16739 28 A12 0.02788 0.03809 -0.00034 0.30025 29 A13 -0.04817 -0.00443 0.00384 0.35475 30 A14 -0.01075 -0.01591 0.00058 0.35974 31 A15 0.02353 -0.00444 -0.00040 0.38008 32 A16 -0.11089 -0.08794 0.00030 0.38158 33 A17 -0.00955 -0.01680 0.00071 0.38232 34 A18 -0.04623 -0.00938 0.00090 0.38479 35 A19 0.03181 0.03507 0.00413 0.38649 36 A20 0.04818 0.03851 0.00265 0.38771 37 A21 0.02319 -0.00390 0.00014 0.38899 38 A22 -0.00256 -0.00110 0.00017 0.38942 39 A23 0.00933 0.00628 -0.01415 0.39914 40 A24 -0.00714 -0.00878 -0.01034 0.41277 41 A25 0.10469 0.08539 0.00696 0.45553 42 A26 0.01088 0.02172 0.03062 0.64683 43 A27 0.04915 0.00069 0.000001000.00000 44 A28 -0.02848 -0.03343 0.000001000.00000 45 A29 -0.04746 -0.03202 0.000001000.00000 46 A30 -0.02380 0.00015 0.000001000.00000 47 D1 0.05820 0.04804 0.000001000.00000 48 D2 0.05399 0.04990 0.000001000.00000 49 D3 0.16692 0.09232 0.000001000.00000 50 D4 0.16271 0.09418 0.000001000.00000 51 D5 -0.00910 -0.02102 0.000001000.00000 52 D6 -0.01331 -0.01916 0.000001000.00000 53 D7 0.00046 0.00440 0.000001000.00000 54 D8 -0.00242 0.00837 0.000001000.00000 55 D9 0.00890 0.00233 0.000001000.00000 56 D10 -0.00914 0.00312 0.000001000.00000 57 D11 -0.01202 0.00709 0.000001000.00000 58 D12 -0.00070 0.00105 0.000001000.00000 59 D13 0.00343 -0.00190 0.000001000.00000 60 D14 0.00055 0.00207 0.000001000.00000 61 D15 0.01187 -0.00397 0.000001000.00000 62 D16 0.05436 0.04798 0.000001000.00000 63 D17 0.16491 0.10226 0.000001000.00000 64 D18 -0.01243 -0.01434 0.000001000.00000 65 D19 0.05309 0.04630 0.000001000.00000 66 D20 0.16365 0.10058 0.000001000.00000 67 D21 -0.01369 -0.01602 0.000001000.00000 68 D22 0.00015 0.00485 0.000001000.00000 69 D23 -0.00489 0.00762 0.000001000.00000 70 D24 0.00842 -0.00150 0.000001000.00000 71 D25 -0.00681 0.00588 0.000001000.00000 72 D26 -0.01184 0.00865 0.000001000.00000 73 D27 0.00147 -0.00047 0.000001000.00000 74 D28 0.00356 -0.00404 0.000001000.00000 75 D29 -0.00148 -0.00127 0.000001000.00000 76 D30 0.01183 -0.01039 0.000001000.00000 77 D31 -0.05702 -0.05251 0.000001000.00000 78 D32 -0.05397 -0.04345 0.000001000.00000 79 D33 0.01099 0.00797 0.000001000.00000 80 D34 0.01404 0.01703 0.000001000.00000 81 D35 -0.16515 -0.10402 0.000001000.00000 82 D36 -0.16210 -0.09497 0.000001000.00000 83 D37 -0.05681 -0.04399 0.000001000.00000 84 D38 0.01097 0.02271 0.000001000.00000 85 D39 -0.16494 -0.08697 0.000001000.00000 86 D40 -0.05425 -0.04786 0.000001000.00000 87 D41 0.01353 0.01884 0.000001000.00000 88 D42 -0.16238 -0.09084 0.000001000.00000 RFO step: Lambda0=6.076552506D-06 Lambda=-9.99863148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07867421 RMS(Int)= 0.00361241 Iteration 2 RMS(Cart)= 0.00380972 RMS(Int)= 0.00151553 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00151550 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 -0.01031 0.00000 -0.01969 -0.01869 2.62335 R2 3.72916 0.01840 0.00000 0.00463 0.00457 3.73373 R3 2.03077 0.00008 0.00000 0.00475 0.00475 2.03551 R4 2.03565 -0.00027 0.00000 -0.00424 -0.00424 2.03142 R5 2.60385 0.01071 0.00000 0.06022 0.06154 2.66539 R6 2.05152 -0.00574 0.00000 0.00045 0.00045 2.05196 R7 3.71060 0.01971 0.00000 0.01446 0.01453 3.72513 R8 2.03120 -0.00015 0.00000 0.00092 0.00092 2.03213 R9 2.03483 -0.00018 0.00000 -0.00219 -0.00219 2.03265 R10 2.66961 -0.01647 0.00000 -0.05076 -0.05209 2.61752 R11 2.03206 0.00024 0.00000 0.00451 0.00451 2.03657 R12 2.03178 0.00017 0.00000 0.00405 0.00405 2.03583 R13 2.62339 0.00362 0.00000 0.02110 0.02009 2.64348 R14 2.05003 -0.00607 0.00000 -0.00529 -0.00529 2.04474 R15 2.03233 0.00015 0.00000 0.00524 0.00524 2.03757 R16 2.03291 -0.00004 0.00000 -0.00033 -0.00033 2.03258 A1 1.83704 -0.00143 0.00000 0.03404 0.03693 1.87397 A2 2.08753 -0.00361 0.00000 -0.04586 -0.04563 2.04190 A3 2.04213 0.00277 0.00000 0.05307 0.05213 2.09426 A4 1.75204 0.00602 0.00000 0.02429 0.02344 1.77547 A5 1.67500 -0.00402 0.00000 -0.05179 -0.05285 1.62216 A6 1.97810 0.00057 0.00000 -0.01245 -0.01183 1.96627 A7 2.10072 -0.00352 0.00000 -0.08674 -0.08696 2.01376 A8 2.03910 0.00054 0.00000 0.02339 0.02449 2.06359 A9 2.01163 0.00244 0.00000 0.06100 0.06135 2.07297 A10 1.77891 0.00690 0.00000 0.12442 0.12627 1.90517 A11 2.08608 -0.00184 0.00000 -0.02202 -0.02284 2.06325 A12 2.06242 -0.00101 0.00000 -0.00480 -0.00502 2.05740 A13 1.75220 -0.00010 0.00000 -0.01930 -0.02110 1.73110 A14 1.70276 -0.00431 0.00000 -0.05487 -0.05495 1.64781 A15 1.97964 0.00120 0.00000 -0.00621 -0.00747 1.97218 A16 1.87439 -0.00286 0.00000 -0.04767 -0.04827 1.82612 A17 1.67990 -0.00288 0.00000 0.08578 0.08565 1.76555 A18 1.70518 0.00817 0.00000 0.08187 0.08134 1.78652 A19 2.05582 0.00041 0.00000 -0.01890 -0.01765 2.03817 A20 2.06537 -0.00144 0.00000 -0.02929 -0.02968 2.03569 A21 1.98934 -0.00032 0.00000 -0.02107 -0.02775 1.96158 A22 2.05462 0.00232 0.00000 0.00521 0.00653 2.06115 A23 2.04573 -0.00141 0.00000 -0.00507 -0.00709 2.03865 A24 2.02319 0.00019 0.00000 0.02888 0.02805 2.05124 A25 1.81013 0.00571 0.00000 0.04569 0.04617 1.85630 A26 1.68225 -0.00281 0.00000 0.09370 0.09472 1.77697 A27 1.75860 -0.00125 0.00000 -0.02387 -0.02282 1.73577 A28 2.06954 -0.00338 0.00000 -0.06934 -0.07240 1.99714 A29 2.06515 0.00148 0.00000 0.01500 0.01273 2.07788 A30 1.98285 0.00069 0.00000 -0.01528 -0.01682 1.96603 D1 1.13603 -0.00713 0.00000 -0.12930 -0.12759 1.00844 D2 -1.45171 -0.00688 0.00000 -0.14514 -0.14484 -1.59655 D3 3.08568 -0.00244 0.00000 -0.09797 -0.09674 2.98894 D4 0.49794 -0.00219 0.00000 -0.11381 -0.11399 0.38395 D5 -0.69778 -0.00262 0.00000 -0.10998 -0.10967 -0.80745 D6 2.99766 -0.00237 0.00000 -0.12582 -0.12692 2.87074 D7 0.02739 -0.00449 0.00000 -0.00584 -0.00213 0.02526 D8 -2.09347 -0.00149 0.00000 0.02205 0.02237 -2.07111 D9 2.17279 -0.00120 0.00000 0.01832 0.02002 2.19280 D10 -2.15063 -0.00264 0.00000 0.02012 0.02197 -2.12866 D11 2.01169 0.00036 0.00000 0.04802 0.04646 2.05816 D12 -0.00523 0.00066 0.00000 0.04429 0.04412 0.03889 D13 2.12380 -0.00343 0.00000 0.04115 0.04334 2.16714 D14 0.00294 -0.00043 0.00000 0.06905 0.06783 0.07077 D15 -2.01398 -0.00013 0.00000 0.06532 0.06548 -1.94850 D16 -1.12133 0.00221 0.00000 0.06293 0.06091 -1.06042 D17 -3.03001 -0.00154 0.00000 0.01196 0.01098 -3.01902 D18 0.71833 0.00094 0.00000 0.07211 0.07162 0.78995 D19 1.47464 0.00144 0.00000 0.06820 0.06689 1.54153 D20 -0.43404 -0.00232 0.00000 0.01722 0.01696 -0.41707 D21 -2.96889 0.00016 0.00000 0.07737 0.07760 -2.89129 D22 0.00248 0.00009 0.00000 0.03991 0.03754 0.04002 D23 2.12694 -0.00165 0.00000 0.04123 0.03788 2.16482 D24 -2.14384 -0.00104 0.00000 0.05203 0.05265 -2.09120 D25 2.15658 0.00054 0.00000 0.05352 0.05246 2.20905 D26 -2.00214 -0.00119 0.00000 0.05483 0.05280 -1.94934 D27 0.01026 -0.00059 0.00000 0.06564 0.06757 0.07783 D28 -2.10901 0.00062 0.00000 0.02785 0.02748 -2.08153 D29 0.01545 -0.00111 0.00000 0.02917 0.02782 0.04327 D30 2.02785 -0.00051 0.00000 0.03997 0.04259 2.07044 D31 1.10793 -0.00589 0.00000 -0.05592 -0.05591 1.05202 D32 -1.43388 -0.00781 0.00000 -0.11459 -0.11376 -1.54764 D33 -0.76136 -0.00069 0.00000 -0.12147 -0.12115 -0.88251 D34 2.98002 -0.00260 0.00000 -0.18014 -0.17900 2.80102 D35 3.01339 0.00162 0.00000 -0.00128 -0.00249 3.01089 D36 0.47158 -0.00029 0.00000 -0.05994 -0.06035 0.41123 D37 -1.08907 0.00050 0.00000 -0.01578 -0.01295 -1.10203 D38 0.74814 -0.00065 0.00000 0.09835 0.09711 0.84525 D39 -3.01727 -0.00245 0.00000 -0.02389 -0.02261 -3.03987 D40 1.46038 0.00183 0.00000 0.03073 0.03335 1.49372 D41 -2.98559 0.00068 0.00000 0.14486 0.14341 -2.84218 D42 -0.46782 -0.00112 0.00000 0.02262 0.02370 -0.44412 Item Value Threshold Converged? Maximum Force 0.019714 0.000450 NO RMS Force 0.004675 0.000300 NO Maximum Displacement 0.351766 0.001800 NO RMS Displacement 0.078638 0.001200 NO Predicted change in Energy=-6.650348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814069 2.247891 1.377169 2 6 0 0.567893 0.954441 1.817095 3 6 0 0.607704 -0.041427 0.819064 4 6 0 -0.771311 0.344762 -0.535561 5 6 0 -1.346114 1.534602 -0.120267 6 6 0 -0.524534 2.661959 -0.015849 7 1 0 0.648673 3.044261 2.083347 8 1 0 -0.096046 0.817991 2.665411 9 1 0 -2.182504 1.460405 0.562177 10 1 0 0.100235 2.839650 -0.876478 11 1 0 -0.931829 3.568912 0.394578 12 1 0 1.641089 2.443309 0.718816 13 1 0 0.311639 -1.040311 1.085459 14 1 0 1.422284 -0.017689 0.117011 15 1 0 -0.177055 0.380153 -1.433926 16 1 0 -1.392792 -0.533989 -0.488989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388218 0.000000 3 C 2.365386 1.410463 0.000000 4 C 3.129515 2.774917 1.971251 0.000000 5 C 2.723506 2.784489 2.680226 1.385130 0.000000 6 C 1.975806 2.732891 3.047514 2.387551 1.398867 7 H 1.077148 2.108260 3.334901 4.020240 3.333790 8 H 2.128965 1.085852 2.154730 3.305473 3.136273 9 H 3.203716 3.065209 3.179112 2.107405 1.082028 10 H 2.436937 3.320851 3.381271 2.664636 2.089720 11 H 2.399738 3.332894 3.947772 3.359474 2.138952 12 H 1.074979 2.138853 2.692926 3.434681 3.233138 13 H 3.339132 2.140092 1.075355 2.391426 3.291215 14 H 2.662852 2.136658 1.075631 2.317127 3.182755 15 H 3.517531 3.384359 2.422713 1.077707 2.103604 16 H 4.011439 3.373090 2.440410 1.077317 2.101715 6 7 8 9 10 6 C 0.000000 7 H 2.434994 0.000000 8 H 3.282221 2.418612 0.000000 9 H 2.127607 3.583033 3.031435 0.000000 10 H 1.078237 3.017154 4.082966 3.030338 0.000000 11 H 1.075594 2.371748 3.663713 2.457250 1.792363 12 H 2.297273 1.791083 3.073846 3.951012 2.253059 13 H 3.952071 4.218187 2.473002 3.570456 4.352929 14 H 3.314856 3.720281 3.081887 3.921407 3.301397 15 H 2.708934 4.488932 4.123449 3.028729 2.537078 16 H 3.345418 4.856786 3.668739 2.388767 3.709544 11 12 13 14 15 11 H 0.000000 12 H 2.827016 0.000000 13 H 4.823740 3.746662 0.000000 14 H 4.299140 2.542943 1.793650 0.000000 15 H 3.752505 3.492356 2.933231 2.263088 0.000000 16 H 4.222201 4.418996 2.374939 2.925483 1.790692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326432 0.815712 -0.182803 2 6 0 1.350768 -0.440923 0.406626 3 6 0 0.540759 -1.415173 -0.213154 4 6 0 -1.338968 -0.824071 -0.157890 5 6 0 -1.295675 0.424267 0.440745 6 6 0 -0.551543 1.429726 -0.185473 7 1 0 1.817111 1.614278 0.348020 8 1 0 1.515163 -0.502614 1.478187 9 1 0 -1.362308 0.450264 1.520407 10 1 0 -0.746964 1.537734 -1.240337 11 1 0 -0.428880 2.375470 0.311947 12 1 0 1.417050 0.910650 -1.249740 13 1 0 0.434646 -2.370161 0.269679 14 1 0 0.573136 -1.487904 -1.285835 15 1 0 -1.597315 -0.852315 -1.203793 16 1 0 -1.812275 -1.612623 0.403161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334968 4.0019616 2.5150747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0936274743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.830430 0.004207 -0.015177 0.556900 Ang= 67.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592644896 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006454439 0.010585914 0.015182662 2 6 -0.005853177 -0.009371914 -0.024588753 3 6 0.004024847 -0.008734341 0.017605452 4 6 -0.016669842 -0.005500909 -0.012083759 5 6 0.005568457 0.011875433 0.015325249 6 6 -0.023691946 0.005145550 -0.014462234 7 1 0.001187497 0.001416882 -0.001182428 8 1 0.006169478 -0.000406425 -0.005493277 9 1 0.002245668 0.001447447 -0.002546885 10 1 0.009280096 -0.000613791 0.006559916 11 1 -0.002508734 -0.000183279 -0.000960572 12 1 0.000770094 -0.004121540 -0.000610836 13 1 0.002581115 -0.001322018 0.001547037 14 1 0.000410225 0.002293276 0.000413281 15 1 0.008382664 -0.001409973 0.005659947 16 1 0.001649120 -0.001100314 -0.000364800 ------------------------------------------------------------------- Cartesian Forces: Max 0.024588753 RMS 0.008585000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016940884 RMS 0.004521148 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19406 0.00076 0.01053 0.01430 0.01835 Eigenvalues --- 0.02188 0.02305 0.02590 0.02759 0.02857 Eigenvalues --- 0.02981 0.03448 0.04356 0.05140 0.05429 Eigenvalues --- 0.05600 0.05976 0.06282 0.06661 0.06714 Eigenvalues --- 0.06994 0.08007 0.09422 0.11124 0.14029 Eigenvalues --- 0.15322 0.18363 0.29814 0.35387 0.35989 Eigenvalues --- 0.38009 0.38157 0.38233 0.38476 0.38684 Eigenvalues --- 0.38795 0.38899 0.38940 0.40412 0.42095 Eigenvalues --- 0.45932 0.646791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61643 -0.53833 -0.23739 -0.22613 0.20935 R13 D17 D35 D20 A10 1 0.20469 0.10173 -0.09957 0.09866 -0.09861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.20935 -0.00062 -0.19406 2 R2 -0.58004 -0.53833 0.00212 0.00076 3 R3 0.00417 -0.00294 0.00163 0.01053 4 R4 0.00345 -0.00357 -0.00027 0.01430 5 R5 -0.06659 -0.23739 -0.00050 0.01835 6 R6 0.00002 0.00397 0.00059 0.02188 7 R7 0.57862 0.61643 0.00065 0.02305 8 R8 -0.00417 0.00093 -0.00153 0.02590 9 R9 -0.00347 0.00348 0.00106 0.02759 10 R10 -0.06217 -0.22613 0.00152 0.02857 11 R11 -0.00347 0.00339 -0.00042 0.02981 12 R12 -0.00418 0.00092 -0.00658 0.03448 13 R13 0.06412 0.20469 0.00451 0.04356 14 R14 0.00001 0.00250 -0.00672 0.05140 15 R15 0.00346 -0.00359 -0.00286 0.05429 16 R16 0.00416 -0.00266 0.00248 0.05600 17 A1 0.10698 0.09188 0.00040 0.05976 18 A2 -0.05301 -0.03254 0.00038 0.06282 19 A3 -0.02803 -0.03770 -0.00332 0.06661 20 A4 0.04871 -0.00289 -0.00212 0.06714 21 A5 0.00852 0.02046 -0.00559 0.06994 22 A6 -0.02287 0.00050 -0.00342 0.08007 23 A7 -0.00357 -0.00051 0.00295 0.09422 24 A8 -0.00630 0.00087 -0.00010 0.11124 25 A9 0.00924 -0.00217 -0.00348 0.14029 26 A10 -0.11048 -0.09861 -0.00690 0.15322 27 A11 0.05414 0.03857 0.02087 0.18363 28 A12 0.03058 0.04065 -0.00186 0.29814 29 A13 -0.04635 -0.00414 0.00345 0.35387 30 A14 -0.00958 -0.01539 0.00251 0.35989 31 A15 0.02345 -0.00307 0.00040 0.38009 32 A16 -0.10350 -0.07951 -0.00040 0.38157 33 A17 -0.01423 -0.02053 -0.00064 0.38233 34 A18 -0.04996 -0.01416 -0.00054 0.38476 35 A19 0.03873 0.03945 -0.00207 0.38684 36 A20 0.05122 0.04089 -0.00208 0.38795 37 A21 0.03163 0.00218 -0.00025 0.38899 38 A22 0.00349 0.00429 -0.00014 0.38940 39 A23 0.00816 0.00529 -0.00840 0.40412 40 A24 -0.01145 -0.01182 -0.01654 0.42095 41 A25 0.10860 0.08657 0.01768 0.45932 42 A26 0.01451 0.02476 0.02026 0.64679 43 A27 0.04584 -0.00089 0.000001000.00000 44 A28 -0.03970 -0.04154 0.000001000.00000 45 A29 -0.05202 -0.03407 0.000001000.00000 46 A30 -0.03043 -0.00333 0.000001000.00000 47 D1 0.05660 0.04764 0.000001000.00000 48 D2 0.05484 0.05167 0.000001000.00000 49 D3 0.16187 0.08922 0.000001000.00000 50 D4 0.16011 0.09325 0.000001000.00000 51 D5 -0.01295 -0.02210 0.000001000.00000 52 D6 -0.01471 -0.01806 0.000001000.00000 53 D7 0.00351 0.00689 0.000001000.00000 54 D8 -0.00343 0.00637 0.000001000.00000 55 D9 0.01039 0.00312 0.000001000.00000 56 D10 -0.00953 0.00373 0.000001000.00000 57 D11 -0.01648 0.00321 0.000001000.00000 58 D12 -0.00265 -0.00004 0.000001000.00000 59 D13 0.00473 -0.00146 0.000001000.00000 60 D14 -0.00221 -0.00198 0.000001000.00000 61 D15 0.01161 -0.00523 0.000001000.00000 62 D16 0.05723 0.04820 0.000001000.00000 63 D17 0.16415 0.10173 0.000001000.00000 64 D18 -0.01080 -0.01416 0.000001000.00000 65 D19 0.05394 0.04513 0.000001000.00000 66 D20 0.16086 0.09866 0.000001000.00000 67 D21 -0.01409 -0.01723 0.000001000.00000 68 D22 -0.00051 0.00365 0.000001000.00000 69 D23 -0.00451 0.00719 0.000001000.00000 70 D24 0.00829 -0.00210 0.000001000.00000 71 D25 -0.01098 0.00291 0.000001000.00000 72 D26 -0.01497 0.00645 0.000001000.00000 73 D27 -0.00218 -0.00284 0.000001000.00000 74 D28 0.00374 -0.00414 0.000001000.00000 75 D29 -0.00025 -0.00061 0.000001000.00000 76 D30 0.01254 -0.00989 0.000001000.00000 77 D31 -0.05966 -0.05064 0.000001000.00000 78 D32 -0.05646 -0.04276 0.000001000.00000 79 D33 0.00554 0.00654 0.000001000.00000 80 D34 0.00874 0.01443 0.000001000.00000 81 D35 -0.16280 -0.09957 0.000001000.00000 82 D36 -0.15960 -0.09168 0.000001000.00000 83 D37 -0.05685 -0.04486 0.000001000.00000 84 D38 0.00662 0.01674 0.000001000.00000 85 D39 -0.16402 -0.08703 0.000001000.00000 86 D40 -0.05395 -0.04745 0.000001000.00000 87 D41 0.00952 0.01414 0.000001000.00000 88 D42 -0.16112 -0.08962 0.000001000.00000 RFO step: Lambda0=1.964261139D-06 Lambda=-8.82093123D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04706868 RMS(Int)= 0.00207560 Iteration 2 RMS(Cart)= 0.00191999 RMS(Int)= 0.00094806 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00094806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 0.00672 0.00000 0.01935 0.01965 2.64300 R2 3.73373 0.00843 0.00000 0.02506 0.02535 3.75908 R3 2.03551 0.00009 0.00000 -0.00164 -0.00164 2.03388 R4 2.03142 0.00022 0.00000 0.00226 0.00226 2.03367 R5 2.66539 -0.01128 0.00000 -0.02830 -0.02886 2.63652 R6 2.05196 -0.00801 0.00000 -0.00938 -0.00938 2.04259 R7 3.72513 0.00631 0.00000 0.01527 0.01503 3.74016 R8 2.03213 0.00090 0.00000 0.00037 0.00037 2.03250 R9 2.03265 0.00009 0.00000 0.00294 0.00294 2.03559 R10 2.61752 0.01308 0.00000 0.01681 0.01720 2.63471 R11 2.03657 -0.00014 0.00000 -0.00353 -0.00353 2.03304 R12 2.03583 -0.00007 0.00000 -0.00171 -0.00171 2.03412 R13 2.64348 -0.00417 0.00000 -0.01984 -0.02003 2.62344 R14 2.04474 -0.00344 0.00000 0.00627 0.00627 2.05101 R15 2.03757 0.00004 0.00000 -0.00207 -0.00207 2.03550 R16 2.03258 0.00043 0.00000 0.00032 0.00032 2.03290 A1 1.87397 -0.00340 0.00000 -0.00730 -0.00687 1.86710 A2 2.04190 0.00421 0.00000 0.02268 0.02193 2.06383 A3 2.09426 -0.00420 0.00000 -0.04198 -0.04188 2.05238 A4 1.77547 -0.00016 0.00000 -0.03173 -0.03148 1.74399 A5 1.62216 0.00310 0.00000 0.06736 0.06763 1.68979 A6 1.96627 0.00024 0.00000 0.00146 0.00188 1.96814 A7 2.01376 0.01694 0.00000 0.04889 0.04890 2.06266 A8 2.06359 -0.00687 0.00000 -0.00528 -0.00549 2.05810 A9 2.07297 -0.00754 0.00000 -0.02521 -0.02575 2.04722 A10 1.90517 -0.00822 0.00000 -0.05340 -0.05378 1.85139 A11 2.06325 0.00116 0.00000 0.03112 0.03096 2.09420 A12 2.05740 -0.00046 0.00000 -0.02363 -0.02298 2.03443 A13 1.73110 0.00634 0.00000 -0.00716 -0.00660 1.72449 A14 1.64781 0.00166 0.00000 0.05599 0.05587 1.70368 A15 1.97218 -0.00022 0.00000 -0.00259 -0.00278 1.96940 A16 1.82612 0.00178 0.00000 0.00525 0.00649 1.83261 A17 1.76555 -0.00779 0.00000 -0.07835 -0.07889 1.68666 A18 1.78652 -0.00059 0.00000 -0.02901 -0.02874 1.75778 A19 2.03817 0.00238 0.00000 0.05356 0.05259 2.09076 A20 2.03569 0.00128 0.00000 0.00658 0.00539 2.04108 A21 1.96158 0.00087 0.00000 0.01106 0.00787 1.96945 A22 2.06115 0.00884 0.00000 0.04440 0.04326 2.10441 A23 2.03865 -0.00343 0.00000 0.00573 0.00566 2.04431 A24 2.05124 -0.00385 0.00000 -0.01642 -0.01770 2.03354 A25 1.85630 -0.00437 0.00000 -0.04609 -0.04568 1.81061 A26 1.77697 -0.00966 0.00000 -0.09432 -0.09143 1.68554 A27 1.73577 0.00669 0.00000 0.02347 0.02316 1.75893 A28 1.99714 0.00749 0.00000 0.07817 0.07382 2.07096 A29 2.07788 -0.00260 0.00000 -0.00514 -0.00584 2.07204 A30 1.96603 0.00004 0.00000 0.00722 0.00561 1.97164 D1 1.00844 0.00212 0.00000 0.02040 0.02038 1.02882 D2 -1.59655 -0.00038 0.00000 -0.00598 -0.00623 -1.60278 D3 2.98894 0.00193 0.00000 -0.01172 -0.01185 2.97709 D4 0.38395 -0.00056 0.00000 -0.03810 -0.03845 0.34549 D5 -0.80745 0.00251 0.00000 -0.03898 -0.03880 -0.84625 D6 2.87074 0.00001 0.00000 -0.06536 -0.06540 2.80534 D7 0.02526 0.00434 0.00000 0.03474 0.03521 0.06047 D8 -2.07111 0.00219 0.00000 0.00958 0.00788 -2.06322 D9 2.19280 0.00282 0.00000 0.02152 0.02096 2.21376 D10 -2.12866 0.00116 0.00000 0.02839 0.02902 -2.09964 D11 2.05816 -0.00099 0.00000 0.00323 0.00169 2.05985 D12 0.03889 -0.00036 0.00000 0.01516 0.01477 0.05365 D13 2.16714 0.00017 0.00000 0.01476 0.01594 2.18308 D14 0.07077 -0.00198 0.00000 -0.01041 -0.01138 0.05939 D15 -1.94850 -0.00135 0.00000 0.00153 0.00169 -1.94681 D16 -1.06042 0.00133 0.00000 -0.03349 -0.03375 -1.09417 D17 -3.01902 -0.00155 0.00000 -0.00429 -0.00380 -3.02282 D18 0.78995 -0.00220 0.00000 -0.01078 -0.01046 0.77949 D19 1.54153 0.00411 0.00000 -0.00033 -0.00094 1.54060 D20 -0.41707 0.00124 0.00000 0.02887 0.02902 -0.38806 D21 -2.89129 0.00059 0.00000 0.02237 0.02236 -2.86893 D22 0.04002 -0.00033 0.00000 0.04091 0.04011 0.08013 D23 2.16482 -0.00034 0.00000 0.06859 0.06732 2.23214 D24 -2.09120 -0.00225 0.00000 0.04427 0.04411 -2.04708 D25 2.20905 0.00080 0.00000 0.04961 0.04964 2.25868 D26 -1.94934 0.00079 0.00000 0.07729 0.07685 -1.87249 D27 0.07783 -0.00112 0.00000 0.05297 0.05364 0.13147 D28 -2.08153 0.00192 0.00000 0.05768 0.05792 -2.02361 D29 0.04327 0.00191 0.00000 0.08536 0.08513 0.12841 D30 2.07044 0.00000 0.00000 0.06104 0.06193 2.13237 D31 1.05202 -0.00068 0.00000 0.00988 0.00894 1.06096 D32 -1.54764 -0.00234 0.00000 -0.04788 -0.04935 -1.59699 D33 -0.88251 0.00653 0.00000 0.07649 0.07705 -0.80545 D34 2.80102 0.00487 0.00000 0.01874 0.01876 2.81978 D35 3.01089 0.00037 0.00000 -0.01892 -0.01933 2.99157 D36 0.41123 -0.00128 0.00000 -0.07667 -0.07762 0.33362 D37 -1.10203 0.00454 0.00000 -0.01995 -0.01966 -1.12169 D38 0.84525 -0.00603 0.00000 -0.12273 -0.12486 0.72039 D39 -3.03987 0.00057 0.00000 -0.01417 -0.01394 -3.05381 D40 1.49372 0.00637 0.00000 0.04527 0.04539 1.53912 D41 -2.84218 -0.00420 0.00000 -0.05751 -0.05982 -2.90200 D42 -0.44412 0.00241 0.00000 0.05106 0.05111 -0.39301 Item Value Threshold Converged? Maximum Force 0.016941 0.000450 NO RMS Force 0.004521 0.000300 NO Maximum Displacement 0.151337 0.001800 NO RMS Displacement 0.047573 0.001200 NO Predicted change in Energy=-5.004412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797635 2.259142 1.363785 2 6 0 0.559025 0.940009 1.762630 3 6 0 0.629230 -0.063570 0.795960 4 6 0 -0.796836 0.338626 -0.516224 5 6 0 -1.336618 1.555227 -0.101018 6 6 0 -0.545190 2.694060 -0.037882 7 1 0 0.594415 3.048505 2.066627 8 1 0 -0.105260 0.776584 2.599496 9 1 0 -2.183303 1.515422 0.576858 10 1 0 0.159789 2.877830 -0.831270 11 1 0 -0.969964 3.597131 0.363738 12 1 0 1.672227 2.448712 0.766036 13 1 0 0.344789 -1.070537 1.044804 14 1 0 1.464278 -0.020707 0.116846 15 1 0 -0.173674 0.301568 -1.392425 16 1 0 -1.419143 -0.533082 -0.408905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398616 0.000000 3 C 2.397035 1.395189 0.000000 4 C 3.124924 2.719043 1.979205 0.000000 5 C 2.682569 2.728578 2.699932 1.394230 0.000000 6 C 1.989222 2.745511 3.111122 2.416651 1.388266 7 H 1.076280 2.130592 3.361669 3.993763 3.264575 8 H 2.130770 1.080891 2.120867 3.221458 3.068436 9 H 3.171493 3.042617 3.232888 2.121784 1.085346 10 H 2.368097 3.262339 3.394125 2.731655 2.126447 11 H 2.432019 3.369719 4.018081 3.379669 2.125983 12 H 1.076174 2.123348 2.720349 3.491836 3.256262 13 H 3.375438 2.145569 1.075552 2.392876 3.321848 14 H 2.682719 2.109754 1.077190 2.375402 3.221188 15 H 3.517417 3.301337 2.359450 1.075840 2.142856 16 H 3.981589 3.286139 2.422390 1.076410 2.112496 6 7 8 9 10 6 C 0.000000 7 H 2.419358 0.000000 8 H 3.290291 2.436210 0.000000 9 H 2.109623 3.505065 2.992526 0.000000 10 H 1.077140 2.935274 4.031828 3.054351 0.000000 11 H 1.075764 2.376574 3.701596 2.418911 1.794932 12 H 2.371375 1.792475 3.052384 3.971389 2.241204 13 H 4.017022 4.251229 2.455904 3.646561 4.375326 14 H 3.381104 3.738765 3.043463 3.984489 3.316945 15 H 2.774315 4.483376 4.020665 3.064331 2.657671 16 H 3.363911 4.796920 3.534401 2.398340 3.782292 11 12 13 14 15 11 H 0.000000 12 H 2.908932 0.000000 13 H 4.896892 3.771593 0.000000 14 H 4.367521 2.561780 1.793462 0.000000 15 H 3.818235 3.560411 2.844567 2.250477 0.000000 16 H 4.225802 4.452881 2.348103 2.975409 1.793082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911871 1.260860 -0.153431 2 6 0 1.377366 0.070331 0.414090 3 6 0 1.053015 -1.131184 -0.216554 4 6 0 -0.920086 -1.270752 -0.148408 5 6 0 -1.347656 -0.068932 0.414346 6 6 0 -1.072892 1.140282 -0.209826 7 1 0 1.026464 2.171820 0.408174 8 1 0 1.525935 0.044054 1.484399 9 1 0 -1.465350 -0.041686 1.492948 10 1 0 -1.169850 1.202562 -1.280784 11 1 0 -1.344216 2.053410 0.290022 12 1 0 1.061397 1.401315 -1.209871 13 1 0 1.300572 -2.067648 0.250952 14 1 0 1.161022 -1.157335 -1.287996 15 1 0 -1.068298 -1.451892 -1.198481 16 1 0 -1.037381 -2.158225 0.449330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361678 4.0745493 2.5084314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9448895704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981562 0.001078 0.008829 -0.190936 Ang= 22.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596641826 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009336272 -0.004421747 0.018146696 2 6 -0.002779646 0.002997100 -0.006043702 3 6 0.010133944 -0.004504445 0.010160994 4 6 -0.013211051 0.001049050 -0.003259404 5 6 -0.001382187 0.000890548 -0.002494615 6 6 -0.008852026 0.002599937 -0.007884385 7 1 0.002108325 -0.001227140 0.001816362 8 1 0.001680441 0.001469483 -0.002561099 9 1 0.004570584 -0.000561583 -0.004366269 10 1 0.001171960 -0.002644443 0.001388710 11 1 -0.000941180 -0.000602743 -0.000197368 12 1 -0.003126074 -0.000314910 -0.005001560 13 1 0.002166390 0.000495201 0.004053669 14 1 -0.003134622 0.001412769 -0.003762820 15 1 0.002777834 0.003131194 0.002050731 16 1 -0.000518964 0.000231731 -0.002045940 ------------------------------------------------------------------- Cartesian Forces: Max 0.018146696 RMS 0.005080748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012218543 RMS 0.002711834 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19421 0.00294 0.00883 0.01655 0.01863 Eigenvalues --- 0.02159 0.02289 0.02642 0.02773 0.02937 Eigenvalues --- 0.02996 0.03792 0.04850 0.05184 0.05438 Eigenvalues --- 0.05671 0.06070 0.06294 0.06624 0.06788 Eigenvalues --- 0.06924 0.07979 0.09672 0.11523 0.14208 Eigenvalues --- 0.15377 0.19209 0.29984 0.35415 0.36024 Eigenvalues --- 0.38010 0.38158 0.38236 0.38478 0.38692 Eigenvalues --- 0.38795 0.38899 0.38941 0.40487 0.42210 Eigenvalues --- 0.45911 0.654871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61619 -0.53769 -0.23499 -0.22914 0.20967 R13 D17 D35 D20 A10 1 0.20494 0.10192 -0.10151 0.09940 -0.09625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.20967 -0.00019 -0.19421 2 R2 -0.58069 -0.53769 0.00269 0.00294 3 R3 0.00417 -0.00294 -0.00233 0.00883 4 R4 0.00345 -0.00357 -0.00295 0.01655 5 R5 -0.06323 -0.23499 0.00077 0.01863 6 R6 0.00001 0.00393 -0.00126 0.02159 7 R7 0.57930 0.61619 0.00094 0.02289 8 R8 -0.00417 0.00091 0.00034 0.02642 9 R9 -0.00346 0.00348 -0.00009 0.02773 10 R10 -0.06521 -0.22914 -0.00202 0.02937 11 R11 -0.00347 0.00338 -0.00026 0.02996 12 R12 -0.00418 0.00094 0.00065 0.03792 13 R13 0.06388 0.20494 -0.00310 0.04850 14 R14 0.00001 0.00230 -0.00043 0.05184 15 R15 0.00345 -0.00361 -0.00115 0.05438 16 R16 0.00416 -0.00267 -0.00026 0.05671 17 A1 0.10801 0.09364 0.00169 0.06070 18 A2 -0.05009 -0.03058 0.00068 0.06294 19 A3 -0.03429 -0.04286 -0.00227 0.06624 20 A4 0.04737 -0.00422 -0.00067 0.06788 21 A5 0.01055 0.02196 -0.00241 0.06924 22 A6 -0.02551 -0.00018 -0.00125 0.07979 23 A7 -0.00360 -0.00093 -0.00156 0.09672 24 A8 -0.00690 0.00044 -0.00003 0.11523 25 A9 0.01035 -0.00082 0.00138 0.14208 26 A10 -0.10693 -0.09625 -0.00271 0.15377 27 A11 0.05026 0.03598 -0.00396 0.19209 28 A12 0.03111 0.04151 -0.00015 0.29984 29 A13 -0.04710 -0.00357 0.00283 0.35415 30 A14 -0.01090 -0.01695 -0.00198 0.36024 31 A15 0.02467 -0.00302 0.00005 0.38010 32 A16 -0.10748 -0.08448 0.00015 0.38158 33 A17 -0.00810 -0.01485 0.00037 0.38236 34 A18 -0.04973 -0.01299 0.00018 0.38478 35 A19 0.03241 0.03447 -0.00067 0.38692 36 A20 0.04787 0.03918 0.00007 0.38795 37 A21 0.02435 -0.00278 -0.00030 0.38899 38 A22 0.00359 0.00456 0.00009 0.38941 39 A23 0.00687 0.00456 0.00102 0.40487 40 A24 -0.01066 -0.01164 0.00158 0.42210 41 A25 0.10738 0.08749 0.00237 0.45911 42 A26 0.00833 0.01930 0.02326 0.65487 43 A27 0.04893 0.00079 0.000001000.00000 44 A28 -0.02786 -0.03265 0.000001000.00000 45 A29 -0.04939 -0.03385 0.000001000.00000 46 A30 -0.02364 0.00052 0.000001000.00000 47 D1 0.05579 0.04765 0.000001000.00000 48 D2 0.05307 0.05056 0.000001000.00000 49 D3 0.16375 0.09124 0.000001000.00000 50 D4 0.16103 0.09415 0.000001000.00000 51 D5 -0.01009 -0.01884 0.000001000.00000 52 D6 -0.01281 -0.01592 0.000001000.00000 53 D7 0.00268 0.00585 0.000001000.00000 54 D8 -0.00128 0.00877 0.000001000.00000 55 D9 0.01056 0.00297 0.000001000.00000 56 D10 -0.00870 0.00347 0.000001000.00000 57 D11 -0.01266 0.00639 0.000001000.00000 58 D12 -0.00081 0.00059 0.000001000.00000 59 D13 0.00512 -0.00088 0.000001000.00000 60 D14 0.00116 0.00204 0.000001000.00000 61 D15 0.01301 -0.00376 0.000001000.00000 62 D16 0.05408 0.04656 0.000001000.00000 63 D17 0.16489 0.10192 0.000001000.00000 64 D18 -0.01047 -0.01400 0.000001000.00000 65 D19 0.05178 0.04403 0.000001000.00000 66 D20 0.16259 0.09940 0.000001000.00000 67 D21 -0.01277 -0.01652 0.000001000.00000 68 D22 -0.00273 0.00187 0.000001000.00000 69 D23 -0.00476 0.00664 0.000001000.00000 70 D24 0.00773 -0.00294 0.000001000.00000 71 D25 -0.01011 0.00275 0.000001000.00000 72 D26 -0.01213 0.00753 0.000001000.00000 73 D27 0.00035 -0.00206 0.000001000.00000 74 D28 0.00263 -0.00508 0.000001000.00000 75 D29 0.00060 -0.00031 0.000001000.00000 76 D30 0.01308 -0.00989 0.000001000.00000 77 D31 -0.05764 -0.04999 0.000001000.00000 78 D32 -0.05432 -0.04115 0.000001000.00000 79 D33 0.01076 0.01020 0.000001000.00000 80 D34 0.01408 0.01904 0.000001000.00000 81 D35 -0.16463 -0.10151 0.000001000.00000 82 D36 -0.16130 -0.09267 0.000001000.00000 83 D37 -0.05348 -0.04211 0.000001000.00000 84 D38 0.01350 0.02357 0.000001000.00000 85 D39 -0.16348 -0.08657 0.000001000.00000 86 D40 -0.05217 -0.04665 0.000001000.00000 87 D41 0.01481 0.01903 0.000001000.00000 88 D42 -0.16218 -0.09110 0.000001000.00000 RFO step: Lambda0=1.810255277D-07 Lambda=-3.69682757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05064764 RMS(Int)= 0.00188271 Iteration 2 RMS(Cart)= 0.00189760 RMS(Int)= 0.00065404 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00065404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64300 -0.00558 0.00000 -0.00950 -0.00947 2.63353 R2 3.75908 0.01222 0.00000 0.07120 0.07114 3.83022 R3 2.03388 -0.00011 0.00000 -0.00100 -0.00100 2.03288 R4 2.03367 0.00018 0.00000 -0.00076 -0.00076 2.03292 R5 2.63652 -0.00216 0.00000 -0.00739 -0.00711 2.62942 R6 2.04259 -0.00324 0.00000 0.00740 0.00740 2.04998 R7 3.74016 0.01164 0.00000 0.06753 0.06756 3.80772 R8 2.03250 -0.00010 0.00000 -0.00217 -0.00217 2.03033 R9 2.03559 0.00000 0.00000 0.00028 0.00028 2.03588 R10 2.63471 -0.00367 0.00000 -0.00992 -0.01017 2.62454 R11 2.03304 -0.00017 0.00000 -0.00428 -0.00428 2.02877 R12 2.03412 -0.00009 0.00000 -0.00165 -0.00165 2.03247 R13 2.62344 -0.00225 0.00000 -0.00921 -0.00923 2.61422 R14 2.05101 -0.00627 0.00000 -0.01282 -0.01282 2.03819 R15 2.03550 -0.00071 0.00000 -0.00410 -0.00410 2.03140 R16 2.03290 -0.00021 0.00000 -0.00291 -0.00291 2.02999 A1 1.86710 -0.00063 0.00000 -0.00558 -0.00670 1.86040 A2 2.06383 -0.00060 0.00000 -0.00386 -0.00430 2.05953 A3 2.05238 0.00089 0.00000 0.01795 0.01592 2.06830 A4 1.74399 0.00381 0.00000 0.06356 0.06403 1.80802 A5 1.68979 -0.00480 0.00000 -0.09801 -0.09747 1.59232 A6 1.96814 0.00075 0.00000 0.01076 0.01236 1.98051 A7 2.06266 0.00258 0.00000 -0.01367 -0.01422 2.04844 A8 2.05810 -0.00157 0.00000 0.02211 0.02213 2.08022 A9 2.04722 -0.00030 0.00000 0.00689 0.00690 2.05412 A10 1.85139 0.00057 0.00000 -0.01289 -0.01372 1.83768 A11 2.09420 -0.00167 0.00000 0.01321 0.01314 2.10735 A12 2.03443 0.00089 0.00000 -0.00193 -0.00305 2.03138 A13 1.72449 0.00357 0.00000 0.03215 0.03253 1.75702 A14 1.70368 -0.00439 0.00000 -0.05783 -0.05809 1.64559 A15 1.96940 0.00087 0.00000 0.01177 0.01217 1.98157 A16 1.83261 0.00080 0.00000 -0.01847 -0.01958 1.81303 A17 1.68666 -0.00361 0.00000 -0.04144 -0.04052 1.64614 A18 1.75778 0.00283 0.00000 -0.02663 -0.02636 1.73142 A19 2.09076 -0.00057 0.00000 0.02993 0.02881 2.11958 A20 2.04108 -0.00043 0.00000 -0.00079 -0.00176 2.03932 A21 1.96945 0.00103 0.00000 0.02509 0.02347 1.99292 A22 2.10441 0.00096 0.00000 -0.00743 -0.00795 2.09646 A23 2.04431 -0.00145 0.00000 0.01023 0.01029 2.05460 A24 2.03354 0.00017 0.00000 0.00021 0.00051 2.03406 A25 1.81061 0.00197 0.00000 -0.02657 -0.02739 1.78322 A26 1.68554 -0.00325 0.00000 -0.01151 -0.01137 1.67417 A27 1.75893 0.00117 0.00000 -0.04811 -0.04750 1.71143 A28 2.07096 -0.00038 0.00000 0.01172 0.01104 2.08201 A29 2.07204 -0.00087 0.00000 0.01192 0.01000 2.08204 A30 1.97164 0.00127 0.00000 0.02879 0.02756 1.99920 D1 1.02882 -0.00225 0.00000 -0.00524 -0.00542 1.02339 D2 -1.60278 -0.00360 0.00000 -0.03861 -0.03878 -1.64156 D3 2.97709 0.00178 0.00000 0.06871 0.06846 3.04555 D4 0.34549 0.00043 0.00000 0.03533 0.03511 0.38060 D5 -0.84625 0.00363 0.00000 0.10999 0.11036 -0.73590 D6 2.80534 0.00227 0.00000 0.07662 0.07700 2.88234 D7 0.06047 0.00051 0.00000 0.06450 0.06395 0.12442 D8 -2.06322 0.00152 0.00000 0.06371 0.06349 -1.99973 D9 2.21376 0.00080 0.00000 0.04717 0.04719 2.26095 D10 -2.09964 -0.00040 0.00000 0.04038 0.03935 -2.06029 D11 2.05985 0.00060 0.00000 0.03959 0.03889 2.09874 D12 0.05365 -0.00011 0.00000 0.02304 0.02259 0.07624 D13 2.18308 -0.00080 0.00000 0.04000 0.04094 2.22402 D14 0.05939 0.00021 0.00000 0.03920 0.04048 0.09987 D15 -1.94681 -0.00050 0.00000 0.02266 0.02418 -1.92263 D16 -1.09417 0.00145 0.00000 -0.05666 -0.05636 -1.15053 D17 -3.02282 -0.00262 0.00000 -0.09500 -0.09473 -3.11755 D18 0.77949 -0.00311 0.00000 -0.13534 -0.13523 0.64426 D19 1.54060 0.00242 0.00000 -0.01901 -0.01894 1.52166 D20 -0.38806 -0.00165 0.00000 -0.05735 -0.05730 -0.44536 D21 -2.86893 -0.00214 0.00000 -0.09768 -0.09781 -2.96674 D22 0.08013 -0.00021 0.00000 0.06083 0.06111 0.14124 D23 2.23214 -0.00201 0.00000 0.07094 0.07129 2.30342 D24 -2.04708 -0.00127 0.00000 0.08044 0.08089 -1.96619 D25 2.25868 -0.00021 0.00000 0.08524 0.08536 2.34404 D26 -1.87249 -0.00201 0.00000 0.09535 0.09554 -1.77695 D27 0.13147 -0.00127 0.00000 0.10485 0.10514 0.23662 D28 -2.02361 0.00045 0.00000 0.09104 0.09047 -1.93313 D29 0.12841 -0.00135 0.00000 0.10115 0.10065 0.22905 D30 2.13237 -0.00061 0.00000 0.11064 0.11025 2.24263 D31 1.06096 -0.00365 0.00000 0.01605 0.01573 1.07668 D32 -1.59699 -0.00297 0.00000 0.00907 0.00900 -1.58799 D33 -0.80545 0.00054 0.00000 0.06634 0.06696 -0.73850 D34 2.81978 0.00121 0.00000 0.05937 0.06023 2.88001 D35 2.99157 0.00011 0.00000 -0.02869 -0.02922 2.96235 D36 0.33362 0.00079 0.00000 -0.03566 -0.03595 0.29767 D37 -1.12169 0.00283 0.00000 -0.07577 -0.07510 -1.19678 D38 0.72039 0.00000 0.00000 -0.10181 -0.10192 0.61846 D39 -3.05381 0.00047 0.00000 -0.00403 -0.00320 -3.05701 D40 1.53912 0.00173 0.00000 -0.06617 -0.06582 1.47330 D41 -2.90200 -0.00111 0.00000 -0.09221 -0.09264 -2.99464 D42 -0.39301 -0.00064 0.00000 0.00557 0.00608 -0.38693 Item Value Threshold Converged? Maximum Force 0.012219 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.211589 0.001800 NO RMS Displacement 0.050897 0.001200 NO Predicted change in Energy=-2.287126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775592 2.250486 1.401160 2 6 0 0.526495 0.931702 1.776508 3 6 0 0.644874 -0.046251 0.793824 4 6 0 -0.829026 0.343223 -0.523745 5 6 0 -1.340121 1.563390 -0.100811 6 6 0 -0.532304 2.686298 -0.084662 7 1 0 0.599871 3.024174 2.127640 8 1 0 -0.146145 0.735409 2.604653 9 1 0 -2.158413 1.548190 0.601661 10 1 0 0.209658 2.811480 -0.852378 11 1 0 -0.917104 3.604825 0.318070 12 1 0 1.612133 2.451161 0.755237 13 1 0 0.443701 -1.077518 1.018242 14 1 0 1.434648 0.091262 0.074097 15 1 0 -0.189984 0.271431 -1.383419 16 1 0 -1.442472 -0.524340 -0.357021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393603 0.000000 3 C 2.379274 1.391429 0.000000 4 C 3.149240 2.734029 2.014959 0.000000 5 C 2.684075 2.721693 2.707678 1.388849 0.000000 6 C 2.026868 2.768325 3.102308 2.402258 1.383384 7 H 1.075753 2.122997 3.347925 4.032256 3.295975 8 H 2.143235 1.084804 2.125043 3.225990 3.070939 9 H 3.121026 2.994839 3.230725 2.117960 1.078564 10 H 2.390278 3.247306 3.326563 2.697991 2.127063 11 H 2.423332 3.369957 3.999559 3.369638 2.126467 12 H 1.075773 2.128464 2.678459 3.469648 3.199494 13 H 3.366361 2.149136 1.074404 2.452767 3.377676 14 H 2.618721 2.104586 1.077339 2.354808 3.145966 15 H 3.550053 3.306726 2.353358 1.073576 2.153382 16 H 3.963669 3.247897 2.431054 1.075537 2.105882 6 7 8 9 10 6 C 0.000000 7 H 2.508039 0.000000 8 H 3.344773 2.454083 0.000000 9 H 2.100134 3.480700 2.953272 0.000000 10 H 1.074973 3.012974 4.048176 3.052522 0.000000 11 H 1.074223 2.431648 3.749185 2.418888 1.808021 12 H 2.315023 1.799030 3.075010 3.880201 2.163606 13 H 4.041695 4.251943 2.480185 3.720064 4.321840 14 H 3.260111 3.676393 3.052465 3.912934 3.123867 15 H 2.763247 4.530893 4.015210 3.073331 2.625560 16 H 3.348251 4.789223 3.469718 2.393120 3.755344 11 12 13 14 15 11 H 0.000000 12 H 2.814089 0.000000 13 H 4.926090 3.726389 0.000000 14 H 4.235019 2.462636 1.799842 0.000000 15 H 3.812516 3.545800 2.826517 2.190033 0.000000 16 H 4.216843 4.406964 2.398959 2.973659 1.804292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061604 1.148735 -0.132030 2 6 0 1.377514 -0.091450 0.419577 3 6 0 0.928100 -1.223720 -0.252780 4 6 0 -1.081332 -1.158938 -0.118438 5 6 0 -1.338169 0.088676 0.435092 6 6 0 -0.960602 1.237351 -0.237025 7 1 0 1.324755 2.030886 0.424571 8 1 0 1.534238 -0.169845 1.490134 9 1 0 -1.400767 0.157535 1.509633 10 1 0 -1.015038 1.260580 -1.310367 11 1 0 -1.094326 2.191840 0.237344 12 1 0 1.145573 1.273236 -1.197270 13 1 0 1.121885 -2.206399 0.135980 14 1 0 0.938366 -1.177125 -1.329062 15 1 0 -1.238397 -1.351302 -1.162896 16 1 0 -1.238973 -2.013329 0.515553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711198 4.0187502 2.5122626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9507464421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998423 -0.000117 -0.005429 0.055869 Ang= -6.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724747. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597801467 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008119575 -0.003926551 0.015677480 2 6 0.000106316 0.000989758 -0.007555656 3 6 0.008183388 -0.002544735 0.006624382 4 6 -0.011451054 -0.005737613 0.005761121 5 6 0.004674650 0.003893348 -0.008576817 6 6 -0.010354623 0.003687764 0.000940281 7 1 -0.001174970 0.001315960 -0.001558169 8 1 0.006039581 0.002795542 -0.003307127 9 1 0.000234177 -0.001103662 -0.003002347 10 1 -0.000613218 -0.000974472 -0.000221613 11 1 -0.001457115 0.001041684 -0.002656311 12 1 0.000407710 -0.002029106 0.001181681 13 1 -0.000988458 0.000273319 0.001831874 14 1 -0.000550234 -0.001097085 0.000411985 15 1 -0.000162747 0.003966750 -0.000528108 16 1 -0.001012980 -0.000550901 -0.005022658 ------------------------------------------------------------------- Cartesian Forces: Max 0.015677480 RMS 0.004719421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013059508 RMS 0.002686668 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19434 0.00113 0.01194 0.01548 0.01862 Eigenvalues --- 0.02156 0.02298 0.02704 0.02816 0.02985 Eigenvalues --- 0.03286 0.03881 0.05029 0.05370 0.05475 Eigenvalues --- 0.05678 0.06240 0.06422 0.06689 0.06828 Eigenvalues --- 0.06989 0.08061 0.09724 0.11595 0.14276 Eigenvalues --- 0.15504 0.19263 0.30033 0.35514 0.36059 Eigenvalues --- 0.38010 0.38159 0.38236 0.38488 0.38689 Eigenvalues --- 0.38793 0.38899 0.38942 0.40413 0.42138 Eigenvalues --- 0.46103 0.662191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61283 -0.53803 -0.23586 -0.22835 0.21010 R13 D17 D35 D20 A10 1 0.20539 0.10578 -0.10244 0.10194 -0.09836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06589 0.21010 -0.00149 -0.19434 2 R2 -0.57959 -0.53803 0.00251 0.00113 3 R3 0.00416 -0.00292 -0.00039 0.01194 4 R4 0.00345 -0.00354 0.00169 0.01548 5 R5 -0.06464 -0.23586 0.00031 0.01862 6 R6 0.00002 0.00368 -0.00100 0.02156 7 R7 0.57836 0.61283 0.00087 0.02298 8 R8 -0.00417 0.00098 -0.00070 0.02704 9 R9 -0.00346 0.00347 -0.00113 0.02816 10 R10 -0.06475 -0.22835 0.00002 0.02985 11 R11 -0.00347 0.00351 0.00231 0.03286 12 R12 -0.00418 0.00098 0.00266 0.03881 13 R13 0.06302 0.20539 0.00095 0.05029 14 R14 0.00000 0.00251 -0.00195 0.05370 15 R15 0.00345 -0.00352 -0.00310 0.05475 16 R16 0.00415 -0.00258 0.00020 0.05678 17 A1 0.10784 0.09420 -0.00197 0.06240 18 A2 -0.05351 -0.03258 -0.00297 0.06422 19 A3 -0.02675 -0.03697 -0.00466 0.06689 20 A4 0.04580 -0.00759 -0.00081 0.06828 21 A5 0.01134 0.02477 0.00217 0.06989 22 A6 -0.02252 0.00004 -0.00246 0.08061 23 A7 -0.00698 -0.00393 -0.00345 0.09724 24 A8 -0.00535 0.00117 0.00004 0.11595 25 A9 0.01204 0.00085 0.00147 0.14276 26 A10 -0.10811 -0.09836 0.00021 0.15504 27 A11 0.05324 0.03778 0.00158 0.19263 28 A12 0.02412 0.03619 0.00025 0.30033 29 A13 -0.04532 -0.00188 0.00347 0.35514 30 A14 -0.01133 -0.01539 0.00315 0.36059 31 A15 0.02231 -0.00451 0.00016 0.38010 32 A16 -0.10638 -0.08292 -0.00018 0.38159 33 A17 -0.00856 -0.01388 -0.00002 0.38236 34 A18 -0.04852 -0.01077 -0.00141 0.38488 35 A19 0.02839 0.03025 0.00001 0.38689 36 A20 0.04028 0.03445 0.00009 0.38793 37 A21 0.01996 -0.00647 -0.00042 0.38899 38 A22 0.00672 0.00809 -0.00009 0.38942 39 A23 0.00649 0.00342 0.00186 0.40413 40 A24 -0.01330 -0.01385 -0.00049 0.42138 41 A25 0.10721 0.08916 0.00680 0.46103 42 A26 0.00858 0.01977 0.02137 0.66219 43 A27 0.04749 0.00051 0.000001000.00000 44 A28 -0.02352 -0.02958 0.000001000.00000 45 A29 -0.04177 -0.03007 0.000001000.00000 46 A30 -0.01976 0.00264 0.000001000.00000 47 D1 0.05713 0.04927 0.000001000.00000 48 D2 0.05447 0.05328 0.000001000.00000 49 D3 0.16340 0.08967 0.000001000.00000 50 D4 0.16074 0.09369 0.000001000.00000 51 D5 -0.01143 -0.02306 0.000001000.00000 52 D6 -0.01409 -0.01905 0.000001000.00000 53 D7 0.00793 0.00829 0.000001000.00000 54 D8 0.00264 0.01044 0.000001000.00000 55 D9 0.01241 0.00353 0.000001000.00000 56 D10 -0.00907 0.00247 0.000001000.00000 57 D11 -0.01436 0.00463 0.000001000.00000 58 D12 -0.00459 -0.00229 0.000001000.00000 59 D13 0.00504 -0.00338 0.000001000.00000 60 D14 -0.00025 -0.00122 0.000001000.00000 61 D15 0.00951 -0.00814 0.000001000.00000 62 D16 0.05378 0.04929 0.000001000.00000 63 D17 0.16504 0.10578 0.000001000.00000 64 D18 -0.01189 -0.01087 0.000001000.00000 65 D19 0.05167 0.04546 0.000001000.00000 66 D20 0.16293 0.10194 0.000001000.00000 67 D21 -0.01400 -0.01471 0.000001000.00000 68 D22 -0.00356 -0.00037 0.000001000.00000 69 D23 -0.00373 0.00562 0.000001000.00000 70 D24 0.00712 -0.00573 0.000001000.00000 71 D25 -0.01222 -0.00146 0.000001000.00000 72 D26 -0.01239 0.00452 0.000001000.00000 73 D27 -0.00154 -0.00683 0.000001000.00000 74 D28 0.00033 -0.01018 0.000001000.00000 75 D29 0.00016 -0.00419 0.000001000.00000 76 D30 0.01101 -0.01554 0.000001000.00000 77 D31 -0.06132 -0.05335 0.000001000.00000 78 D32 -0.05750 -0.04423 0.000001000.00000 79 D33 0.01133 0.00892 0.000001000.00000 80 D34 0.01515 0.01804 0.000001000.00000 81 D35 -0.16755 -0.10244 0.000001000.00000 82 D36 -0.16374 -0.09332 0.000001000.00000 83 D37 -0.05541 -0.04201 0.000001000.00000 84 D38 0.01414 0.02739 0.000001000.00000 85 D39 -0.16622 -0.08875 0.000001000.00000 86 D40 -0.05405 -0.04657 0.000001000.00000 87 D41 0.01550 0.02283 0.000001000.00000 88 D42 -0.16487 -0.09331 0.000001000.00000 RFO step: Lambda0=1.149655573D-05 Lambda=-3.77860489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06821268 RMS(Int)= 0.00263218 Iteration 2 RMS(Cart)= 0.00293640 RMS(Int)= 0.00089041 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00089040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63353 -0.00367 0.00000 -0.01714 -0.01684 2.61668 R2 3.83022 0.01306 0.00000 0.12269 0.12294 3.95316 R3 2.03288 0.00009 0.00000 -0.00246 -0.00246 2.03042 R4 2.03292 -0.00077 0.00000 -0.00268 -0.00268 2.03023 R5 2.62942 -0.00102 0.00000 -0.02212 -0.02199 2.60743 R6 2.04998 -0.00678 0.00000 -0.02363 -0.02363 2.02635 R7 3.80772 0.01103 0.00000 0.11774 0.11750 3.92522 R8 2.03033 0.00031 0.00000 -0.00272 -0.00272 2.02761 R9 2.03588 -0.00082 0.00000 -0.00244 -0.00244 2.03344 R10 2.62454 0.00016 0.00000 0.01068 0.01041 2.63495 R11 2.02877 0.00006 0.00000 -0.00048 -0.00048 2.02828 R12 2.03247 0.00024 0.00000 0.00071 0.00071 2.03318 R13 2.61422 -0.00098 0.00000 0.00822 0.00805 2.62227 R14 2.03819 -0.00212 0.00000 -0.00084 -0.00084 2.03735 R15 2.03140 -0.00038 0.00000 -0.00097 -0.00097 2.03043 R16 2.02999 0.00042 0.00000 -0.00094 -0.00094 2.02905 A1 1.86040 -0.00199 0.00000 -0.05928 -0.06010 1.80031 A2 2.05953 0.00201 0.00000 0.04683 0.04459 2.10412 A3 2.06830 -0.00150 0.00000 -0.01604 -0.01560 2.05270 A4 1.80802 -0.00011 0.00000 -0.05092 -0.04974 1.75828 A5 1.59232 0.00104 0.00000 0.05626 0.05686 1.64918 A6 1.98051 0.00007 0.00000 0.00284 0.00327 1.98378 A7 2.04844 0.00646 0.00000 0.04210 0.04050 2.08893 A8 2.08022 -0.00454 0.00000 -0.01297 -0.01310 2.06712 A9 2.05412 -0.00144 0.00000 -0.00648 -0.00634 2.04778 A10 1.83768 -0.00072 0.00000 -0.05781 -0.05838 1.77929 A11 2.10735 0.00009 0.00000 0.04881 0.04545 2.15279 A12 2.03138 -0.00044 0.00000 -0.00776 -0.00829 2.02308 A13 1.75702 0.00083 0.00000 -0.06415 -0.06232 1.69470 A14 1.64559 0.00007 0.00000 0.03621 0.03649 1.68207 A15 1.98157 0.00026 0.00000 0.01169 0.01133 1.99290 A16 1.81303 0.00004 0.00000 -0.00562 -0.00746 1.80557 A17 1.64614 -0.00127 0.00000 0.01458 0.01475 1.66089 A18 1.73142 0.00449 0.00000 0.03431 0.03533 1.76675 A19 2.11958 -0.00202 0.00000 -0.02815 -0.02781 2.09177 A20 2.03932 0.00028 0.00000 -0.00397 -0.00415 2.03516 A21 1.99292 0.00010 0.00000 0.01036 0.00948 2.00240 A22 2.09646 0.00496 0.00000 0.00245 0.00204 2.09850 A23 2.05460 -0.00388 0.00000 -0.00058 -0.00059 2.05401 A24 2.03406 -0.00105 0.00000 0.00907 0.00896 2.04301 A25 1.78322 0.00091 0.00000 -0.00498 -0.00657 1.77665 A26 1.67417 -0.00190 0.00000 0.02116 0.02141 1.69558 A27 1.71143 0.00331 0.00000 0.02129 0.02189 1.73332 A28 2.08201 -0.00125 0.00000 -0.04347 -0.04316 2.03885 A29 2.08204 -0.00003 0.00000 0.01578 0.01567 2.09771 A30 1.99920 0.00009 0.00000 0.00915 0.00848 2.00767 D1 1.02339 -0.00098 0.00000 0.03679 0.03761 1.06101 D2 -1.64156 -0.00172 0.00000 -0.01187 -0.01081 -1.65236 D3 3.04555 -0.00140 0.00000 -0.04423 -0.04525 3.00030 D4 0.38060 -0.00214 0.00000 -0.09288 -0.09367 0.28693 D5 -0.73590 -0.00042 0.00000 0.01147 0.01152 -0.72438 D6 2.88234 -0.00116 0.00000 -0.03719 -0.03690 2.84544 D7 0.12442 -0.00021 0.00000 0.08081 0.08229 0.20671 D8 -1.99973 0.00148 0.00000 0.12119 0.12277 -1.87696 D9 2.26095 0.00118 0.00000 0.10349 0.10469 2.36565 D10 -2.06029 -0.00148 0.00000 0.08373 0.08271 -1.97758 D11 2.09874 0.00021 0.00000 0.12411 0.12319 2.22193 D12 0.07624 -0.00009 0.00000 0.10641 0.10511 0.18136 D13 2.22402 -0.00183 0.00000 0.07210 0.07220 2.29622 D14 0.09987 -0.00013 0.00000 0.11248 0.11268 0.21255 D15 -1.92263 -0.00044 0.00000 0.09478 0.09460 -1.82803 D16 -1.15053 0.00065 0.00000 -0.12457 -0.12506 -1.27559 D17 -3.11755 0.00008 0.00000 -0.02486 -0.02352 -3.14107 D18 0.64426 0.00015 0.00000 -0.11779 -0.11801 0.52625 D19 1.52166 0.00047 0.00000 -0.07873 -0.07924 1.44242 D20 -0.44536 -0.00009 0.00000 0.02098 0.02230 -0.42306 D21 -2.96674 -0.00003 0.00000 -0.07194 -0.07219 -3.03893 D22 0.14124 0.00005 0.00000 0.09108 0.08925 0.23049 D23 2.30342 -0.00253 0.00000 0.06483 0.06291 2.36634 D24 -1.96619 -0.00198 0.00000 0.08409 0.08260 -1.88359 D25 2.34404 0.00023 0.00000 0.09027 0.09146 2.43551 D26 -1.77695 -0.00235 0.00000 0.06401 0.06512 -1.71183 D27 0.23662 -0.00180 0.00000 0.08328 0.08481 0.32143 D28 -1.93313 0.00066 0.00000 0.10019 0.10000 -1.83313 D29 0.22905 -0.00192 0.00000 0.07393 0.07366 0.30271 D30 2.24263 -0.00137 0.00000 0.09320 0.09335 2.33598 D31 1.07668 -0.00393 0.00000 -0.04264 -0.04352 1.03316 D32 -1.58799 -0.00365 0.00000 -0.06994 -0.07026 -1.65825 D33 -0.73850 -0.00155 0.00000 -0.04538 -0.04554 -0.78404 D34 2.88001 -0.00127 0.00000 -0.07269 -0.07227 2.80774 D35 2.96235 0.00159 0.00000 -0.00664 -0.00753 2.95482 D36 0.29767 0.00186 0.00000 -0.03395 -0.03426 0.26340 D37 -1.19678 0.00375 0.00000 -0.04420 -0.04378 -1.24056 D38 0.61846 0.00159 0.00000 -0.03765 -0.03759 0.58087 D39 -3.05701 -0.00084 0.00000 -0.07296 -0.07240 -3.12941 D40 1.47330 0.00270 0.00000 -0.01972 -0.01971 1.45359 D41 -2.99464 0.00054 0.00000 -0.01317 -0.01352 -3.00816 D42 -0.38693 -0.00189 0.00000 -0.04848 -0.04833 -0.43526 Item Value Threshold Converged? Maximum Force 0.013060 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.265952 0.001800 NO RMS Displacement 0.068915 0.001200 NO Predicted change in Energy=-2.462679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795169 2.253677 1.465543 2 6 0 0.523727 0.926763 1.753606 3 6 0 0.714373 -0.035910 0.783687 4 6 0 -0.878626 0.325186 -0.499456 5 6 0 -1.352875 1.569391 -0.085610 6 6 0 -0.518088 2.677656 -0.106634 7 1 0 0.531397 3.028728 2.161362 8 1 0 -0.177680 0.706872 2.534313 9 1 0 -2.171695 1.585442 0.615548 10 1 0 0.217567 2.715634 -0.888828 11 1 0 -0.880714 3.633108 0.222763 12 1 0 1.680413 2.468547 0.895973 13 1 0 0.522567 -1.079538 0.942775 14 1 0 1.492288 0.165244 0.067962 15 1 0 -0.297925 0.246953 -1.398724 16 1 0 -1.508498 -0.522832 -0.295225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384689 0.000000 3 C 2.390327 1.379792 0.000000 4 C 3.222094 2.721172 2.077135 0.000000 5 C 2.736497 2.705055 2.757931 1.394356 0.000000 6 C 2.091923 2.758895 3.110478 2.412139 1.387646 7 H 1.074450 2.141164 3.365037 4.046883 3.275519 8 H 2.116911 1.072300 2.100517 3.136998 2.998169 9 H 3.157738 2.999055 3.314579 2.122147 1.078121 10 H 2.467811 3.205659 3.258085 2.658476 2.103645 11 H 2.501183 3.411779 4.039879 3.385846 2.139382 12 H 1.074354 2.109634 2.686660 3.617996 3.312525 13 H 3.384955 2.163952 1.072967 2.452879 3.404656 14 H 2.607827 2.087922 1.076048 2.443108 3.176502 15 H 3.664126 3.327827 2.422329 1.073320 2.141502 16 H 4.014498 3.229392 2.518392 1.075910 2.108449 6 7 8 9 10 6 C 0.000000 7 H 2.523584 0.000000 8 H 3.312773 2.456196 0.000000 9 H 2.109240 3.432102 2.903383 0.000000 10 H 1.074457 3.082235 3.988638 3.041226 0.000000 11 H 1.073726 2.473357 3.794783 2.452315 1.812074 12 H 2.425357 1.798681 3.039764 3.961975 2.320880 13 H 4.037416 4.285193 2.492910 3.803714 4.225059 14 H 3.222470 3.674939 3.027382 3.967566 3.007465 15 H 2.761573 4.593502 3.961661 3.059387 2.572958 16 H 3.355534 4.775937 3.359990 2.390431 3.717436 11 12 13 14 15 11 H 0.000000 12 H 2.892885 0.000000 13 H 4.969572 3.732519 0.000000 14 H 4.204900 2.454831 1.804200 0.000000 15 H 3.799330 3.756984 2.813432 2.315752 0.000000 16 H 4.234887 4.531716 2.442906 3.100011 1.809907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268771 0.995083 -0.080429 2 6 0 1.316066 -0.288307 0.437294 3 6 0 0.785950 -1.336928 -0.286029 4 6 0 -1.255291 -1.007653 -0.087530 5 6 0 -1.326756 0.288383 0.421795 6 6 0 -0.782475 1.349167 -0.288175 7 1 0 1.557564 1.837562 0.520629 8 1 0 1.382498 -0.407749 1.500848 9 1 0 -1.405427 0.402812 1.490936 10 1 0 -0.821240 1.285764 -1.360059 11 1 0 -0.828023 2.345316 0.109947 12 1 0 1.481749 1.118284 -1.126230 13 1 0 0.790492 -2.353026 0.058619 14 1 0 0.819972 -1.234407 -1.356641 15 1 0 -1.483268 -1.189003 -1.120561 16 1 0 -1.531908 -1.804017 0.580954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481472 3.9195659 2.4760414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7862179531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.001436 0.008957 0.070835 Ang= 8.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597774265 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003532904 -0.001279670 0.001968252 2 6 0.004227060 -0.000984248 0.004428160 3 6 0.002937695 -0.000598091 -0.003859087 4 6 -0.011379485 0.005717170 0.004727951 5 6 0.006661198 0.002705393 -0.005838901 6 6 -0.011564108 -0.004089984 -0.003702560 7 1 -0.000126251 -0.002205688 0.002058673 8 1 -0.000750011 0.000210812 0.003513855 9 1 0.000218170 -0.000510821 -0.002071555 10 1 0.003809002 0.001766904 0.001965663 11 1 -0.000158973 0.000018463 0.000409472 12 1 -0.001694976 0.001512839 -0.004322380 13 1 -0.000106411 0.000810465 0.005500639 14 1 -0.000837981 -0.002417622 -0.002805903 15 1 0.004085252 0.000721416 0.001507179 16 1 0.001146915 -0.001377337 -0.003479458 ------------------------------------------------------------------- Cartesian Forces: Max 0.011564108 RMS 0.003728133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005985491 RMS 0.002420639 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19439 -0.00022 0.01289 0.01593 0.01885 Eigenvalues --- 0.02198 0.02411 0.02743 0.02836 0.03045 Eigenvalues --- 0.03270 0.04210 0.05186 0.05367 0.05663 Eigenvalues --- 0.05738 0.06332 0.06509 0.06847 0.06968 Eigenvalues --- 0.07461 0.08341 0.09852 0.11840 0.14590 Eigenvalues --- 0.15797 0.19466 0.30146 0.35728 0.36067 Eigenvalues --- 0.38010 0.38160 0.38237 0.38503 0.38693 Eigenvalues --- 0.38794 0.38908 0.38945 0.40507 0.42152 Eigenvalues --- 0.46191 0.669391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60951 -0.53779 -0.23538 -0.22932 0.20953 R13 D17 D20 D35 D4 1 0.20682 0.10981 0.10468 -0.10178 0.09768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06498 0.20953 -0.00075 -0.19439 2 R2 -0.57834 -0.53779 0.00118 -0.00022 3 R3 0.00416 -0.00286 -0.00132 0.01289 4 R4 0.00345 -0.00349 -0.00040 0.01593 5 R5 -0.06354 -0.23538 -0.00052 0.01885 6 R6 0.00000 0.00410 0.00052 0.02198 7 R7 0.57724 0.60951 -0.00169 0.02411 8 R8 -0.00417 0.00102 0.00027 0.02743 9 R9 -0.00346 0.00352 0.00027 0.02836 10 R10 -0.06612 -0.22932 -0.00144 0.03045 11 R11 -0.00347 0.00359 0.00087 0.03270 12 R12 -0.00417 0.00095 -0.00312 0.04210 13 R13 0.06506 0.20682 -0.00271 0.05186 14 R14 0.00000 0.00256 0.00097 0.05367 15 R15 0.00345 -0.00346 0.00248 0.05663 16 R16 0.00415 -0.00257 0.00200 0.05738 17 A1 0.10515 0.09280 -0.00189 0.06332 18 A2 -0.04260 -0.02649 -0.00164 0.06509 19 A3 -0.02838 -0.03812 -0.00020 0.06847 20 A4 0.04332 -0.00901 0.00206 0.06968 21 A5 0.01384 0.02635 -0.00652 0.07461 22 A6 -0.02134 0.00218 0.00625 0.08341 23 A7 -0.01321 -0.01041 -0.00122 0.09852 24 A8 -0.00425 0.00267 -0.00010 0.11840 25 A9 0.01706 0.00542 0.00690 0.14590 26 A10 -0.10604 -0.09727 0.00404 0.15797 27 A11 0.04329 0.03055 -0.00361 0.19466 28 A12 0.02056 0.03408 0.00057 0.30146 29 A13 -0.04237 0.00311 0.00699 0.35728 30 A14 -0.01263 -0.01753 -0.00141 0.36067 31 A15 0.01907 -0.00773 0.00018 0.38010 32 A16 -0.10754 -0.08483 0.00009 0.38160 33 A17 -0.01011 -0.01533 -0.00034 0.38237 34 A18 -0.04867 -0.01071 0.00154 0.38503 35 A19 0.03022 0.03213 -0.00115 0.38693 36 A20 0.04374 0.03711 -0.00074 0.38794 37 A21 0.02277 -0.00491 0.00150 0.38908 38 A22 0.01311 0.01435 0.00095 0.38945 39 A23 0.00332 0.00049 -0.00493 0.40507 40 A24 -0.01621 -0.01675 0.00447 0.42152 41 A25 0.10903 0.09412 -0.00052 0.46191 42 A26 0.01010 0.01975 0.01426 0.66939 43 A27 0.04683 -0.00160 0.000001000.00000 44 A28 -0.02261 -0.02847 0.000001000.00000 45 A29 -0.04771 -0.03497 0.000001000.00000 46 A30 -0.02218 0.00124 0.000001000.00000 47 D1 0.05824 0.04999 0.000001000.00000 48 D2 0.05506 0.05456 0.000001000.00000 49 D3 0.16831 0.09311 0.000001000.00000 50 D4 0.16513 0.09768 0.000001000.00000 51 D5 -0.00974 -0.02211 0.000001000.00000 52 D6 -0.01293 -0.01754 0.000001000.00000 53 D7 0.00979 0.00935 0.000001000.00000 54 D8 0.00199 0.00863 0.000001000.00000 55 D9 0.01202 0.00282 0.000001000.00000 56 D10 -0.00318 0.00549 0.000001000.00000 57 D11 -0.01098 0.00477 0.000001000.00000 58 D12 -0.00095 -0.00104 0.000001000.00000 59 D13 0.00783 -0.00168 0.000001000.00000 60 D14 0.00003 -0.00240 0.000001000.00000 61 D15 0.01006 -0.00821 0.000001000.00000 62 D16 0.05397 0.05347 0.000001000.00000 63 D17 0.16924 0.10981 0.000001000.00000 64 D18 -0.01207 -0.00895 0.000001000.00000 65 D19 0.05210 0.04834 0.000001000.00000 66 D20 0.16737 0.10468 0.000001000.00000 67 D21 -0.01394 -0.01409 0.000001000.00000 68 D22 -0.00813 -0.00448 0.000001000.00000 69 D23 -0.00734 0.00243 0.000001000.00000 70 D24 0.00388 -0.00891 0.000001000.00000 71 D25 -0.00980 -0.00093 0.000001000.00000 72 D26 -0.00901 0.00598 0.000001000.00000 73 D27 0.00221 -0.00535 0.000001000.00000 74 D28 -0.00044 -0.01162 0.000001000.00000 75 D29 0.00035 -0.00471 0.000001000.00000 76 D30 0.01158 -0.01605 0.000001000.00000 77 D31 -0.06028 -0.05249 0.000001000.00000 78 D32 -0.05659 -0.04347 0.000001000.00000 79 D33 0.01032 0.00892 0.000001000.00000 80 D34 0.01400 0.01794 0.000001000.00000 81 D35 -0.16636 -0.10178 0.000001000.00000 82 D36 -0.16268 -0.09276 0.000001000.00000 83 D37 -0.05330 -0.04035 0.000001000.00000 84 D38 0.01346 0.02713 0.000001000.00000 85 D39 -0.16545 -0.08812 0.000001000.00000 86 D40 -0.05215 -0.04508 0.000001000.00000 87 D41 0.01461 0.02240 0.000001000.00000 88 D42 -0.16430 -0.09285 0.000001000.00000 RFO step: Lambda0=2.860093739D-06 Lambda=-3.49919169D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.12052441 RMS(Int)= 0.00981301 Iteration 2 RMS(Cart)= 0.00958891 RMS(Int)= 0.00160721 Iteration 3 RMS(Cart)= 0.00006837 RMS(Int)= 0.00160568 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61668 0.00032 0.00000 0.01630 0.01583 2.63251 R2 3.95316 0.00534 0.00000 -0.03238 -0.03230 3.92086 R3 2.03042 -0.00023 0.00000 0.00251 0.00251 2.03293 R4 2.03023 0.00120 0.00000 -0.00186 -0.00186 2.02837 R5 2.60743 0.00186 0.00000 0.00991 0.01065 2.61808 R6 2.02635 0.00301 0.00000 0.01367 0.01367 2.04003 R7 3.92522 0.00510 0.00000 0.01912 0.01852 3.94374 R8 2.02761 0.00005 0.00000 0.00276 0.00276 2.03037 R9 2.03344 0.00081 0.00000 0.00165 0.00165 2.03509 R10 2.63495 -0.00417 0.00000 -0.01644 -0.01691 2.61804 R11 2.02828 0.00089 0.00000 0.00333 0.00333 2.03161 R12 2.03318 -0.00025 0.00000 -0.00079 -0.00079 2.03238 R13 2.62227 -0.00599 0.00000 -0.02395 -0.02295 2.59932 R14 2.03735 -0.00152 0.00000 0.00495 0.00495 2.04230 R15 2.03043 0.00124 0.00000 0.00543 0.00543 2.03586 R16 2.02905 0.00020 0.00000 -0.00048 -0.00048 2.02856 A1 1.80031 0.00227 0.00000 0.03344 0.02866 1.82897 A2 2.10412 -0.00351 0.00000 -0.07946 -0.07837 2.02575 A3 2.05270 0.00281 0.00000 0.07368 0.07403 2.12673 A4 1.75828 0.00272 0.00000 0.03923 0.04202 1.80031 A5 1.64918 -0.00581 0.00000 -0.10333 -0.10036 1.54882 A6 1.98378 0.00111 0.00000 0.02307 0.02344 2.00722 A7 2.08893 -0.00082 0.00000 -0.01411 -0.01702 2.07191 A8 2.06712 -0.00133 0.00000 -0.00072 -0.00026 2.06686 A9 2.04778 0.00161 0.00000 0.02653 0.02813 2.07590 A10 1.77929 0.00122 0.00000 -0.00152 -0.00468 1.77461 A11 2.15279 -0.00369 0.00000 -0.04782 -0.04795 2.10485 A12 2.02308 0.00250 0.00000 0.01073 0.01094 2.03402 A13 1.69470 0.00443 0.00000 0.06447 0.06783 1.76253 A14 1.68207 -0.00470 0.00000 -0.03379 -0.03398 1.64810 A15 1.99290 0.00056 0.00000 0.02208 0.02207 2.01497 A16 1.80557 0.00243 0.00000 0.02816 0.02129 1.82685 A17 1.66089 -0.00505 0.00000 -0.13031 -0.12680 1.53409 A18 1.76675 0.00146 0.00000 0.07215 0.07319 1.83993 A19 2.09177 0.00026 0.00000 0.03147 0.03091 2.12268 A20 2.03516 0.00056 0.00000 0.01072 0.00947 2.04463 A21 2.00240 -0.00022 0.00000 -0.02607 -0.02421 1.97819 A22 2.09850 0.00272 0.00000 0.01440 0.01182 2.11032 A23 2.05401 -0.00254 0.00000 -0.00463 -0.00503 2.04898 A24 2.04301 -0.00034 0.00000 0.01544 0.01606 2.05908 A25 1.77665 0.00182 0.00000 0.01879 0.01558 1.79223 A26 1.69558 -0.00541 0.00000 -0.12662 -0.12681 1.56877 A27 1.73332 0.00151 0.00000 0.02181 0.02319 1.75651 A28 2.03885 0.00174 0.00000 0.02157 0.02075 2.05960 A29 2.09771 -0.00045 0.00000 0.03968 0.03825 2.13597 A30 2.00767 -0.00029 0.00000 -0.01808 -0.01966 1.98802 D1 1.06101 -0.00378 0.00000 -0.13046 -0.13005 0.93095 D2 -1.65236 -0.00281 0.00000 -0.16688 -0.16538 -1.81774 D3 3.00030 -0.00040 0.00000 -0.09502 -0.09670 2.90360 D4 0.28693 0.00057 0.00000 -0.13144 -0.13203 0.15490 D5 -0.72438 0.00076 0.00000 -0.05390 -0.05321 -0.77759 D6 2.84544 0.00173 0.00000 -0.09032 -0.08854 2.75690 D7 0.20671 -0.00174 0.00000 0.14175 0.14290 0.34961 D8 -1.87696 -0.00237 0.00000 0.15338 0.15413 -1.72283 D9 2.36565 -0.00106 0.00000 0.19861 0.19934 2.56498 D10 -1.97758 0.00009 0.00000 0.19952 0.19966 -1.77792 D11 2.22193 -0.00054 0.00000 0.21114 0.21089 2.43282 D12 0.18136 0.00077 0.00000 0.25637 0.25610 0.43745 D13 2.29622 -0.00010 0.00000 0.19425 0.19480 2.49103 D14 0.21255 -0.00073 0.00000 0.20587 0.20604 0.41858 D15 -1.82803 0.00058 0.00000 0.25110 0.25124 -1.57679 D16 -1.27559 0.00540 0.00000 -0.00893 -0.00633 -1.28192 D17 -3.14107 0.00042 0.00000 -0.06946 -0.06740 3.07472 D18 0.52625 0.00145 0.00000 -0.04541 -0.04481 0.48144 D19 1.44242 0.00375 0.00000 0.02069 0.02230 1.46472 D20 -0.42306 -0.00124 0.00000 -0.03985 -0.03877 -0.46183 D21 -3.03893 -0.00020 0.00000 -0.01579 -0.01618 -3.05510 D22 0.23049 0.00114 0.00000 0.17588 0.17625 0.40674 D23 2.36634 0.00032 0.00000 0.17216 0.17301 2.53935 D24 -1.88359 -0.00096 0.00000 0.12473 0.12333 -1.76026 D25 2.43551 -0.00085 0.00000 0.14717 0.14806 2.58357 D26 -1.71183 -0.00167 0.00000 0.14345 0.14482 -1.56701 D27 0.32143 -0.00296 0.00000 0.09602 0.09513 0.41656 D28 -1.83313 -0.00036 0.00000 0.17512 0.17565 -1.65748 D29 0.30271 -0.00118 0.00000 0.17140 0.17241 0.47512 D30 2.33598 -0.00247 0.00000 0.12397 0.12272 2.45870 D31 1.03316 -0.00331 0.00000 -0.15531 -0.15603 0.87714 D32 -1.65825 -0.00279 0.00000 -0.22014 -0.21963 -1.87789 D33 -0.78404 0.00116 0.00000 -0.02733 -0.02654 -0.81058 D34 2.80774 0.00168 0.00000 -0.09215 -0.09015 2.71759 D35 2.95482 0.00019 0.00000 -0.04646 -0.04778 2.90704 D36 0.26340 0.00071 0.00000 -0.11128 -0.11139 0.15202 D37 -1.24056 0.00446 0.00000 0.00433 0.00733 -1.23323 D38 0.58087 -0.00024 0.00000 -0.12586 -0.12565 0.45522 D39 -3.12941 0.00155 0.00000 -0.05157 -0.05027 3.10350 D40 1.45359 0.00339 0.00000 0.06375 0.06604 1.51963 D41 -3.00816 -0.00131 0.00000 -0.06644 -0.06695 -3.07511 D42 -0.43526 0.00048 0.00000 0.00785 0.00843 -0.42683 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.002421 0.000300 NO Maximum Displacement 0.312518 0.001800 NO RMS Displacement 0.122943 0.001200 NO Predicted change in Energy=-2.764987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747460 2.250178 1.498207 2 6 0 0.566134 0.892241 1.750714 3 6 0 0.750897 -0.007990 0.713964 4 6 0 -0.956298 0.320984 -0.440404 5 6 0 -1.360596 1.604506 -0.111051 6 6 0 -0.470603 2.653055 -0.132415 7 1 0 0.379160 2.924345 2.251302 8 1 0 -0.047784 0.603225 2.590340 9 1 0 -2.248769 1.705685 0.496325 10 1 0 0.382945 2.578892 -0.785558 11 1 0 -0.765592 3.662036 0.085020 12 1 0 1.584199 2.614487 0.933171 13 1 0 0.679185 -1.065676 0.888752 14 1 0 1.435139 0.287229 -0.063482 15 1 0 -0.357086 0.124767 -1.311176 16 1 0 -1.626990 -0.483042 -0.194651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393065 0.000000 3 C 2.390475 1.385426 0.000000 4 C 3.222234 2.728577 2.086936 0.000000 5 C 2.729561 2.772323 2.781941 1.385409 0.000000 6 C 2.074829 2.778752 3.047881 2.401939 1.375500 7 H 1.075778 2.101189 3.331695 3.975703 3.217054 8 H 2.130169 1.079536 2.128912 3.176550 3.166000 9 H 3.205874 3.187297 3.461509 2.113135 1.080738 10 H 2.335917 3.051397 3.012626 2.647801 2.108156 11 H 2.505946 3.495682 4.020497 3.387487 2.150791 12 H 1.073368 2.161241 2.760404 3.687951 3.283637 13 H 3.372089 2.142241 1.074427 2.522753 3.505736 14 H 2.600950 2.100599 1.076923 2.421194 3.090892 15 H 3.691886 3.288848 2.312237 1.075081 2.153360 16 H 3.996783 3.238154 2.589518 1.075491 2.106136 6 7 8 9 10 6 C 0.000000 7 H 2.545152 0.000000 8 H 3.434235 2.384288 0.000000 9 H 2.110616 3.386899 3.231819 0.000000 10 H 1.077330 3.056447 3.935159 3.054772 0.000000 11 H 1.073470 2.558793 4.018482 2.489236 1.802842 12 H 2.314988 1.812623 3.074858 3.963382 2.097214 13 H 4.024146 4.226917 2.491810 4.050599 4.021685 14 H 3.038706 3.664382 3.056417 3.987051 2.623019 15 H 2.791882 4.590309 3.942894 3.056931 2.616610 16 H 3.343084 4.649474 3.380835 2.377936 3.710047 11 12 13 14 15 11 H 0.000000 12 H 2.708917 0.000000 13 H 5.008455 3.790069 0.000000 14 H 4.031698 2.536072 1.818947 0.000000 15 H 3.824723 3.873549 2.707526 2.189795 0.000000 16 H 4.242864 4.601999 2.613746 3.160246 1.796863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234476 1.030750 -0.004940 2 6 0 1.350790 -0.288721 0.426451 3 6 0 0.803741 -1.294622 -0.353489 4 6 0 -1.237668 -1.035961 -0.005572 5 6 0 -1.361204 0.285448 0.391891 6 6 0 -0.794697 1.300466 -0.343505 7 1 0 1.463844 1.788268 0.723659 8 1 0 1.514495 -0.473164 1.477441 9 1 0 -1.575342 0.473257 1.434420 10 1 0 -0.638625 1.135859 -1.396685 11 1 0 -0.904511 2.334359 -0.076402 12 1 0 1.417815 1.311602 -1.024561 13 1 0 0.928628 -2.326564 -0.081658 14 1 0 0.733348 -1.099701 -1.410283 15 1 0 -1.408922 -1.336781 -1.023403 16 1 0 -1.503352 -1.791290 0.712461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896758 3.8710466 2.4776453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7890277108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000618 0.003059 -0.011348 Ang= -1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724644. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595231760 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007610205 -0.002039019 0.012838740 2 6 0.009103632 0.004928293 -0.008234863 3 6 -0.000490218 -0.000878447 0.011227553 4 6 -0.000329048 -0.005932134 -0.001889610 5 6 -0.005958710 0.000459647 -0.002793750 6 6 0.004583664 0.002864768 -0.003258410 7 1 0.004513043 0.003549181 -0.000579473 8 1 0.001843791 0.000322344 -0.003336590 9 1 0.003200151 0.000714987 -0.001560978 10 1 -0.005444725 0.001479280 -0.004121177 11 1 -0.002568991 -0.001003320 0.002261611 12 1 0.001379675 -0.003784025 0.001883325 13 1 -0.002027604 0.000033677 -0.001634057 14 1 -0.000143902 -0.003593031 0.000612251 15 1 -0.000767338 0.004368889 -0.000291865 16 1 0.000716784 -0.001491090 -0.001122708 ------------------------------------------------------------------- Cartesian Forces: Max 0.012838740 RMS 0.004176967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009469262 RMS 0.002237507 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19352 0.00288 0.01279 0.01631 0.01901 Eigenvalues --- 0.02202 0.02474 0.02679 0.02852 0.03197 Eigenvalues --- 0.03268 0.04210 0.05256 0.05315 0.05648 Eigenvalues --- 0.05714 0.06346 0.06502 0.06857 0.06928 Eigenvalues --- 0.07573 0.08725 0.09903 0.12058 0.14615 Eigenvalues --- 0.15711 0.18854 0.29972 0.35666 0.36027 Eigenvalues --- 0.38009 0.38160 0.38226 0.38516 0.38680 Eigenvalues --- 0.38789 0.38915 0.38950 0.40186 0.42018 Eigenvalues --- 0.45981 0.666211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61173 -0.53894 -0.23427 -0.22955 0.20865 R13 D17 D20 D35 D4 1 0.20761 0.10723 0.10272 -0.10097 0.09717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06648 0.20865 -0.00217 -0.19352 2 R2 -0.57962 -0.53894 -0.00325 0.00288 3 R3 0.00418 -0.00291 -0.00047 0.01279 4 R4 0.00347 -0.00349 0.00253 0.01631 5 R5 -0.06129 -0.23427 0.00144 0.01901 6 R6 0.00000 0.00371 0.00068 0.02202 7 R7 0.57880 0.61173 0.00243 0.02474 8 R8 -0.00417 0.00096 0.00040 0.02679 9 R9 -0.00346 0.00339 0.00131 0.02852 10 R10 -0.06810 -0.22955 0.00527 0.03197 11 R11 -0.00347 0.00344 0.00251 0.03268 12 R12 -0.00418 0.00101 0.00223 0.04210 13 R13 0.06422 0.20761 0.00398 0.05256 14 R14 0.00000 0.00227 0.00303 0.05315 15 R15 0.00347 -0.00365 -0.00070 0.05648 16 R16 0.00417 -0.00256 -0.00205 0.05714 17 A1 0.10473 0.08735 0.00229 0.06346 18 A2 -0.04091 -0.02286 0.00153 0.06502 19 A3 -0.02681 -0.03742 0.00091 0.06857 20 A4 0.04786 -0.00441 0.00003 0.06928 21 A5 0.01045 0.02563 -0.00331 0.07573 22 A6 -0.01823 0.00213 -0.00905 0.08725 23 A7 -0.02090 -0.01711 -0.00346 0.09903 24 A8 0.00068 0.00675 0.00008 0.12058 25 A9 0.02029 0.00816 -0.00685 0.14615 26 A10 -0.10780 -0.09602 -0.00199 0.15711 27 A11 0.05083 0.03640 0.00180 0.18854 28 A12 0.01738 0.03117 -0.00057 0.29972 29 A13 -0.04802 -0.00303 0.00037 0.35666 30 A14 -0.01001 -0.01563 -0.00103 0.36027 31 A15 0.02097 -0.00624 0.00012 0.38009 32 A16 -0.10586 -0.08194 -0.00024 0.38160 33 A17 -0.00816 -0.01126 0.00047 0.38226 34 A18 -0.04743 -0.01370 -0.00234 0.38516 35 A19 0.02450 0.02657 0.00119 0.38680 36 A20 0.04730 0.03896 0.00023 0.38789 37 A21 0.01852 -0.00608 -0.00140 0.38915 38 A22 0.02093 0.02194 -0.00150 0.38950 39 A23 -0.00170 -0.00372 0.00373 0.40186 40 A24 -0.01922 -0.02020 -0.00388 0.42018 41 A25 0.10742 0.09315 0.00556 0.45981 42 A26 0.00618 0.01788 0.00996 0.66621 43 A27 0.04669 -0.00093 0.000001000.00000 44 A28 -0.00921 -0.01789 0.000001000.00000 45 A29 -0.05202 -0.03847 0.000001000.00000 46 A30 -0.01573 0.00406 0.000001000.00000 47 D1 0.06211 0.05350 0.000001000.00000 48 D2 0.05730 0.05763 0.000001000.00000 49 D3 0.16758 0.09304 0.000001000.00000 50 D4 0.16277 0.09717 0.000001000.00000 51 D5 -0.01080 -0.02280 0.000001000.00000 52 D6 -0.01560 -0.01867 0.000001000.00000 53 D7 0.01539 0.01241 0.000001000.00000 54 D8 0.01031 0.01502 0.000001000.00000 55 D9 0.02124 0.00728 0.000001000.00000 56 D10 -0.00650 0.00172 0.000001000.00000 57 D11 -0.01159 0.00433 0.000001000.00000 58 D12 -0.00066 -0.00341 0.000001000.00000 59 D13 0.00555 -0.00645 0.000001000.00000 60 D14 0.00046 -0.00384 0.000001000.00000 61 D15 0.01139 -0.01158 0.000001000.00000 62 D16 0.05059 0.05154 0.000001000.00000 63 D17 0.16415 0.10723 0.000001000.00000 64 D18 -0.01487 -0.00971 0.000001000.00000 65 D19 0.05089 0.04703 0.000001000.00000 66 D20 0.16446 0.10272 0.000001000.00000 67 D21 -0.01456 -0.01422 0.000001000.00000 68 D22 -0.01573 -0.01147 0.000001000.00000 69 D23 -0.00542 0.00301 0.000001000.00000 70 D24 0.00770 -0.00763 0.000001000.00000 71 D25 -0.01980 -0.00942 0.000001000.00000 72 D26 -0.00948 0.00506 0.000001000.00000 73 D27 0.00364 -0.00558 0.000001000.00000 74 D28 -0.00959 -0.02046 0.000001000.00000 75 D29 0.00072 -0.00598 0.000001000.00000 76 D30 0.01384 -0.01662 0.000001000.00000 77 D31 -0.05819 -0.04763 0.000001000.00000 78 D32 -0.05377 -0.03729 0.000001000.00000 79 D33 0.01242 0.01052 0.000001000.00000 80 D34 0.01685 0.02086 0.000001000.00000 81 D35 -0.16589 -0.10097 0.000001000.00000 82 D36 -0.16147 -0.09063 0.000001000.00000 83 D37 -0.04705 -0.03470 0.000001000.00000 84 D38 0.01789 0.03339 0.000001000.00000 85 D39 -0.16408 -0.08634 0.000001000.00000 86 D40 -0.04768 -0.04149 0.000001000.00000 87 D41 0.01726 0.02659 0.000001000.00000 88 D42 -0.16471 -0.09314 0.000001000.00000 RFO step: Lambda0=2.422695387D-05 Lambda=-5.38186239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06126761 RMS(Int)= 0.00219265 Iteration 2 RMS(Cart)= 0.00230650 RMS(Int)= 0.00039234 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00039234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00296 0.00000 -0.00236 -0.00244 2.63007 R2 3.92086 0.00947 0.00000 0.02334 0.02352 3.94438 R3 2.03293 0.00027 0.00000 -0.00069 -0.00069 2.03223 R4 2.02837 -0.00120 0.00000 0.00146 0.00146 2.02983 R5 2.61808 -0.00266 0.00000 -0.00743 -0.00734 2.61073 R6 2.04003 -0.00373 0.00000 -0.00244 -0.00244 2.03759 R7 3.94374 0.00431 0.00000 -0.01213 -0.01240 3.93134 R8 2.03037 -0.00016 0.00000 -0.00096 -0.00096 2.02941 R9 2.03509 -0.00152 0.00000 -0.00206 -0.00206 2.03303 R10 2.61804 0.00364 0.00000 0.00697 0.00684 2.62488 R11 2.03161 -0.00099 0.00000 -0.00146 -0.00146 2.03015 R12 2.03238 0.00041 0.00000 -0.00008 -0.00008 2.03231 R13 2.59932 0.00217 0.00000 0.00986 0.01011 2.60943 R14 2.04230 -0.00344 0.00000 -0.00720 -0.00720 2.03510 R15 2.03586 -0.00192 0.00000 -0.00305 -0.00305 2.03281 R16 2.02856 0.00022 0.00000 0.00095 0.00095 2.02952 A1 1.82897 -0.00226 0.00000 -0.00257 -0.00330 1.82568 A2 2.02575 0.00305 0.00000 0.02762 0.02756 2.05332 A3 2.12673 -0.00306 0.00000 -0.04075 -0.04113 2.08559 A4 1.80031 0.00161 0.00000 0.00934 0.00933 1.80964 A5 1.54882 0.00239 0.00000 0.04381 0.04453 1.59335 A6 2.00722 -0.00107 0.00000 -0.01559 -0.01638 1.99083 A7 2.07191 0.00604 0.00000 0.01541 0.01492 2.08683 A8 2.06686 -0.00242 0.00000 -0.00201 -0.00197 2.06489 A9 2.07590 -0.00364 0.00000 -0.01733 -0.01698 2.05892 A10 1.77461 0.00132 0.00000 0.01401 0.01327 1.78788 A11 2.10485 0.00243 0.00000 0.01895 0.01903 2.12388 A12 2.03402 -0.00103 0.00000 0.00924 0.00923 2.04325 A13 1.76253 -0.00225 0.00000 -0.04035 -0.03967 1.72286 A14 1.64810 -0.00005 0.00000 0.00426 0.00399 1.65209 A15 2.01497 -0.00099 0.00000 -0.01696 -0.01728 1.99768 A16 1.82685 -0.00152 0.00000 -0.00500 -0.00641 1.82045 A17 1.53409 0.00229 0.00000 0.05147 0.05219 1.58628 A18 1.83993 -0.00036 0.00000 -0.05513 -0.05455 1.78538 A19 2.12268 -0.00097 0.00000 -0.01214 -0.01240 2.11028 A20 2.04463 0.00037 0.00000 0.01170 0.01129 2.05592 A21 1.97819 0.00042 0.00000 0.00492 0.00575 1.98394 A22 2.11032 0.00165 0.00000 0.00143 0.00094 2.11126 A23 2.04898 -0.00042 0.00000 0.00131 0.00124 2.05022 A24 2.05908 -0.00155 0.00000 -0.01289 -0.01282 2.04625 A25 1.79223 -0.00047 0.00000 -0.00997 -0.01061 1.78162 A26 1.56877 0.00440 0.00000 0.09371 0.09378 1.66255 A27 1.75651 -0.00009 0.00000 -0.02301 -0.02311 1.73340 A28 2.05960 -0.00175 0.00000 -0.01159 -0.01236 2.04724 A29 2.13597 -0.00064 0.00000 -0.02046 -0.02122 2.11474 A30 1.98802 0.00076 0.00000 0.00802 0.00779 1.99580 D1 0.93095 -0.00120 0.00000 0.03552 0.03545 0.96640 D2 -1.81774 -0.00033 0.00000 0.05021 0.05032 -1.76742 D3 2.90360 0.00082 0.00000 0.05891 0.05876 2.96236 D4 0.15490 0.00169 0.00000 0.07360 0.07363 0.22853 D5 -0.77759 -0.00157 0.00000 -0.00225 -0.00186 -0.77945 D6 2.75690 -0.00070 0.00000 0.01244 0.01301 2.76991 D7 0.34961 0.00117 0.00000 -0.05921 -0.05902 0.29059 D8 -1.72283 0.00191 0.00000 -0.06999 -0.07024 -1.79307 D9 2.56498 0.00024 0.00000 -0.09551 -0.09537 2.46961 D10 -1.77792 -0.00200 0.00000 -0.09338 -0.09300 -1.87092 D11 2.43282 -0.00126 0.00000 -0.10416 -0.10422 2.32860 D12 0.43745 -0.00293 0.00000 -0.12968 -0.12935 0.30810 D13 2.49103 -0.00163 0.00000 -0.08900 -0.08886 2.40216 D14 0.41858 -0.00089 0.00000 -0.09978 -0.10008 0.31850 D15 -1.57679 -0.00256 0.00000 -0.12530 -0.12521 -1.70200 D16 -1.28192 0.00057 0.00000 0.02543 0.02607 -1.25585 D17 3.07472 0.00136 0.00000 0.05729 0.05772 3.13243 D18 0.48144 0.00093 0.00000 0.04090 0.04110 0.52254 D19 1.46472 -0.00001 0.00000 0.01419 0.01463 1.47936 D20 -0.46183 0.00077 0.00000 0.04606 0.04628 -0.41555 D21 -3.05510 0.00034 0.00000 0.02967 0.02966 -3.02544 D22 0.40674 -0.00287 0.00000 -0.08614 -0.08590 0.32084 D23 2.53935 -0.00340 0.00000 -0.08466 -0.08422 2.45513 D24 -1.76026 -0.00234 0.00000 -0.06932 -0.06978 -1.83004 D25 2.58357 -0.00059 0.00000 -0.07576 -0.07563 2.50794 D26 -1.56701 -0.00112 0.00000 -0.07427 -0.07395 -1.64096 D27 0.41656 -0.00006 0.00000 -0.05893 -0.05951 0.35705 D28 -1.65748 -0.00204 0.00000 -0.09972 -0.09943 -1.75691 D29 0.47512 -0.00258 0.00000 -0.09823 -0.09775 0.37737 D30 2.45870 -0.00151 0.00000 -0.08290 -0.08331 2.37539 D31 0.87714 0.00062 0.00000 0.07419 0.07401 0.95114 D32 -1.87789 0.00191 0.00000 0.10603 0.10611 -1.77177 D33 -0.81058 -0.00087 0.00000 0.01866 0.01879 -0.79179 D34 2.71759 0.00043 0.00000 0.05049 0.05089 2.76848 D35 2.90704 -0.00070 0.00000 0.00820 0.00775 2.91479 D36 0.15202 0.00060 0.00000 0.04004 0.03986 0.19187 D37 -1.23323 0.00026 0.00000 -0.00358 -0.00305 -1.23628 D38 0.45522 0.00463 0.00000 0.09701 0.09689 0.55211 D39 3.10350 0.00105 0.00000 0.04368 0.04381 -3.13587 D40 1.51963 -0.00080 0.00000 -0.03253 -0.03208 1.48755 D41 -3.07511 0.00357 0.00000 0.06806 0.06786 -3.00724 D42 -0.42683 -0.00001 0.00000 0.01473 0.01478 -0.41204 Item Value Threshold Converged? Maximum Force 0.009469 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.178973 0.001800 NO RMS Displacement 0.061291 0.001200 NO Predicted change in Energy=-3.312371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762247 2.256640 1.486329 2 6 0 0.553711 0.907215 1.755771 3 6 0 0.728064 -0.023659 0.749923 4 6 0 -0.919300 0.323397 -0.472251 5 6 0 -1.354345 1.591779 -0.109839 6 6 0 -0.492933 2.670829 -0.129127 7 1 0 0.458025 2.967549 2.233703 8 1 0 -0.085406 0.643823 2.583280 9 1 0 -2.210968 1.656401 0.539618 10 1 0 0.290106 2.663869 -0.866666 11 1 0 -0.824543 3.651894 0.155425 12 1 0 1.626394 2.556070 0.922977 13 1 0 0.584476 -1.073908 0.922143 14 1 0 1.452023 0.207994 -0.011414 15 1 0 -0.319332 0.175943 -1.351135 16 1 0 -1.556818 -0.510916 -0.239682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391774 0.000000 3 C 2.396503 1.381541 0.000000 4 C 3.225068 2.733987 2.080376 0.000000 5 C 2.733085 2.754960 2.772230 1.389028 0.000000 6 C 2.087277 2.785433 3.086070 2.410386 1.380852 7 H 1.075412 2.117203 3.349903 4.026258 3.266438 8 H 2.126734 1.078247 2.113875 3.183445 3.124374 9 H 3.177508 3.111874 3.391864 2.114044 1.076928 10 H 2.434202 3.167412 3.166698 2.663839 2.103897 11 H 2.497187 3.463229 4.034068 3.388487 2.143625 12 H 1.074138 2.136099 2.737141 3.662246 3.298692 13 H 3.382670 2.149589 1.073919 2.481560 3.453969 14 H 2.629823 2.102098 1.075831 2.418442 3.130535 15 H 3.681075 3.309052 2.356124 1.074310 2.148642 16 H 4.002067 3.232222 2.537208 1.075451 2.116407 6 7 8 9 10 6 C 0.000000 7 H 2.564241 0.000000 8 H 3.410569 2.411892 0.000000 9 H 2.104264 3.422362 3.117672 0.000000 10 H 1.075715 3.119729 4.015436 3.041052 0.000000 11 H 1.073975 2.536247 3.935644 2.460035 1.806461 12 H 2.368890 1.803442 3.056723 3.960014 2.236092 13 H 4.035968 4.250830 2.481677 3.926248 4.154212 14 H 3.140425 3.693741 3.047306 3.977314 2.848303 15 H 2.783505 4.609600 3.969037 3.056958 2.606895 16 H 3.356721 4.719846 3.386383 2.394261 3.726056 11 12 13 14 15 11 H 0.000000 12 H 2.792321 0.000000 13 H 4.990631 3.776550 0.000000 14 H 4.131710 2.533170 1.807606 0.000000 15 H 3.821936 3.823929 2.747142 2.221166 0.000000 16 H 4.245153 4.570668 2.500388 3.101945 1.799576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228400 1.042925 -0.041308 2 6 0 1.352675 -0.265046 0.417822 3 6 0 0.818059 -1.301306 -0.323128 4 6 0 -1.226957 -1.048071 -0.037212 5 6 0 -1.351512 0.261357 0.409197 6 6 0 -0.823338 1.312039 -0.314579 7 1 0 1.501636 1.836065 0.631584 8 1 0 1.504950 -0.424171 1.473336 9 1 0 -1.497814 0.414412 1.465106 10 1 0 -0.794608 1.208646 -1.384928 11 1 0 -0.913242 2.325189 0.030191 12 1 0 1.419379 1.260738 -1.075647 13 1 0 0.901392 -2.323709 -0.005243 14 1 0 0.774216 -1.168663 -1.389850 15 1 0 -1.418774 -1.301910 -1.063329 16 1 0 -1.461101 -1.837983 0.654026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581766 3.8803114 2.4626089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4726059538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000104 -0.004808 -0.004663 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598481096 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474024 -0.003418065 0.006458169 2 6 0.004031281 0.002464534 -0.002024937 3 6 0.001321955 -0.001871429 0.003559648 4 6 -0.003746476 -0.000178370 0.000316481 5 6 -0.000685748 -0.001117818 -0.003155277 6 6 -0.002814762 0.001057632 -0.002425208 7 1 0.000975095 0.001362099 -0.000807666 8 1 0.001136518 0.000700980 -0.001445012 9 1 0.000508573 -0.000252635 -0.000096802 10 1 0.001311363 0.001110752 0.001126266 11 1 -0.001711575 -0.000764427 0.000579013 12 1 -0.000648841 -0.001097104 -0.001908588 13 1 -0.000432635 0.000416336 0.002237873 14 1 -0.000196008 -0.001472388 -0.000488458 15 1 0.001314733 0.003090263 0.000417437 16 1 -0.000837496 -0.000030359 -0.002342940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458169 RMS 0.001964192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005211821 RMS 0.001230078 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19405 -0.00113 0.01300 0.01664 0.01892 Eigenvalues --- 0.02206 0.02504 0.02699 0.02861 0.03252 Eigenvalues --- 0.03820 0.04257 0.05317 0.05455 0.05652 Eigenvalues --- 0.05739 0.06341 0.06530 0.06847 0.06945 Eigenvalues --- 0.07577 0.08790 0.09900 0.11975 0.14687 Eigenvalues --- 0.15742 0.19127 0.30048 0.35649 0.36060 Eigenvalues --- 0.38010 0.38160 0.38232 0.38519 0.38690 Eigenvalues --- 0.38792 0.38917 0.38951 0.40388 0.42123 Eigenvalues --- 0.46075 0.665201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61124 -0.53770 -0.23537 -0.22883 0.20907 R13 D17 D20 D35 D4 1 0.20695 0.11004 0.10495 -0.10185 0.09792 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06628 0.20907 0.00085 -0.19405 2 R2 -0.57879 -0.53770 -0.00387 -0.00113 3 R3 0.00418 -0.00289 0.00014 0.01300 4 R4 0.00347 -0.00341 0.00030 0.01664 5 R5 -0.06274 -0.23537 0.00038 0.01892 6 R6 0.00000 0.00367 0.00001 0.02206 7 R7 0.57926 0.61124 0.00025 0.02504 8 R8 -0.00416 0.00097 0.00019 0.02699 9 R9 -0.00346 0.00336 -0.00002 0.02861 10 R10 -0.06670 -0.22883 0.00014 0.03252 11 R11 -0.00346 0.00346 -0.00125 0.03820 12 R12 -0.00417 0.00097 -0.00038 0.04257 13 R13 0.06358 0.20695 -0.00027 0.05317 14 R14 0.00000 0.00228 -0.00069 0.05455 15 R15 0.00346 -0.00361 0.00041 0.05652 16 R16 0.00417 -0.00252 -0.00004 0.05739 17 A1 0.10520 0.09073 0.00062 0.06341 18 A2 -0.04618 -0.02675 -0.00073 0.06530 19 A3 -0.02839 -0.03929 0.00028 0.06847 20 A4 0.04675 -0.00515 -0.00035 0.06945 21 A5 0.01206 0.02614 0.00060 0.07577 22 A6 -0.02146 0.00011 0.00024 0.08790 23 A7 -0.01680 -0.01304 0.00029 0.09900 24 A8 -0.00128 0.00485 -0.00001 0.11975 25 A9 0.01806 0.00583 -0.00117 0.14687 26 A10 -0.10788 -0.09647 0.00120 0.15742 27 A11 0.04745 0.03413 -0.00074 0.19127 28 A12 0.01816 0.03229 -0.00021 0.30048 29 A13 -0.04603 -0.00182 0.00235 0.35649 30 A14 -0.00889 -0.01491 0.00104 0.36060 31 A15 0.01914 -0.00793 -0.00003 0.38010 32 A16 -0.10653 -0.08257 -0.00022 0.38160 33 A17 -0.00873 -0.01223 0.00000 0.38232 34 A18 -0.04690 -0.01306 0.00012 0.38519 35 A19 0.02646 0.02826 0.00029 0.38690 36 A20 0.04350 0.03672 0.00001 0.38792 37 A21 0.01910 -0.00613 0.00029 0.38917 38 A22 0.01679 0.01797 0.00009 0.38951 39 A23 0.00103 -0.00150 0.00109 0.40388 40 A24 -0.01761 -0.01874 0.00019 0.42123 41 A25 0.10758 0.09243 0.00104 0.46075 42 A26 0.00831 0.02144 0.01003 0.66520 43 A27 0.04754 -0.00123 0.000001000.00000 44 A28 -0.01864 -0.02554 0.000001000.00000 45 A29 -0.04859 -0.03659 0.000001000.00000 46 A30 -0.02005 0.00251 0.000001000.00000 47 D1 0.05977 0.05055 0.000001000.00000 48 D2 0.05556 0.05545 0.000001000.00000 49 D3 0.16668 0.09302 0.000001000.00000 50 D4 0.16247 0.09792 0.000001000.00000 51 D5 -0.00970 -0.02292 0.000001000.00000 52 D6 -0.01391 -0.01802 0.000001000.00000 53 D7 0.01352 0.01040 0.000001000.00000 54 D8 0.00625 0.00988 0.000001000.00000 55 D9 0.01638 0.00266 0.000001000.00000 56 D10 -0.00561 0.00076 0.000001000.00000 57 D11 -0.01289 0.00023 0.000001000.00000 58 D12 -0.00275 -0.00699 0.000001000.00000 59 D13 0.00679 -0.00595 0.000001000.00000 60 D14 -0.00048 -0.00648 0.000001000.00000 61 D15 0.00965 -0.01370 0.000001000.00000 62 D16 0.05052 0.05280 0.000001000.00000 63 D17 0.16566 0.11004 0.000001000.00000 64 D18 -0.01520 -0.00878 0.000001000.00000 65 D19 0.05029 0.04771 0.000001000.00000 66 D20 0.16543 0.10495 0.000001000.00000 67 D21 -0.01543 -0.01387 0.000001000.00000 68 D22 -0.01262 -0.01095 0.000001000.00000 69 D23 -0.00673 0.00004 0.000001000.00000 70 D24 0.00534 -0.01081 0.000001000.00000 71 D25 -0.01592 -0.00795 0.000001000.00000 72 D26 -0.01003 0.00303 0.000001000.00000 73 D27 0.00204 -0.00781 0.000001000.00000 74 D28 -0.00571 -0.01950 0.000001000.00000 75 D29 0.00018 -0.00851 0.000001000.00000 76 D30 0.01225 -0.01936 0.000001000.00000 77 D31 -0.05825 -0.04805 0.000001000.00000 78 D32 -0.05449 -0.03742 0.000001000.00000 79 D33 0.01227 0.01046 0.000001000.00000 80 D34 0.01604 0.02109 0.000001000.00000 81 D35 -0.16665 -0.10185 0.000001000.00000 82 D36 -0.16289 -0.09122 0.000001000.00000 83 D37 -0.05045 -0.03689 0.000001000.00000 84 D38 0.01505 0.03298 0.000001000.00000 85 D39 -0.16528 -0.08534 0.000001000.00000 86 D40 -0.04994 -0.04356 0.000001000.00000 87 D41 0.01556 0.02631 0.000001000.00000 88 D42 -0.16477 -0.09201 0.000001000.00000 RFO step: Lambda0=3.751930709D-06 Lambda=-4.59784760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11902590 RMS(Int)= 0.01013163 Iteration 2 RMS(Cart)= 0.00987215 RMS(Int)= 0.00190120 Iteration 3 RMS(Cart)= 0.00007675 RMS(Int)= 0.00189963 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00189963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 -0.00232 0.00000 -0.01217 -0.01255 2.61752 R2 3.94438 0.00379 0.00000 -0.11442 -0.11422 3.83016 R3 2.03223 0.00006 0.00000 -0.00124 -0.00124 2.03099 R4 2.02983 0.00017 0.00000 0.00380 0.00380 2.03363 R5 2.61073 -0.00103 0.00000 0.01940 0.02005 2.63078 R6 2.03759 -0.00195 0.00000 -0.00101 -0.00101 2.03658 R7 3.93134 0.00521 0.00000 -0.08273 -0.08306 3.84828 R8 2.02941 0.00001 0.00000 0.00090 0.00090 2.03032 R9 2.03303 -0.00010 0.00000 0.00160 0.00160 2.03463 R10 2.62488 -0.00141 0.00000 0.00693 0.00625 2.63114 R11 2.03015 -0.00003 0.00000 0.00103 0.00103 2.03119 R12 2.03231 0.00001 0.00000 0.00060 0.00060 2.03291 R13 2.60943 -0.00024 0.00000 0.00947 0.01008 2.61951 R14 2.03510 -0.00048 0.00000 0.01599 0.01599 2.05109 R15 2.03281 0.00018 0.00000 -0.00097 -0.00097 2.03184 R16 2.02952 -0.00002 0.00000 0.00127 0.00127 2.03079 A1 1.82568 0.00009 0.00000 0.03164 0.02547 1.85115 A2 2.05332 0.00049 0.00000 0.05620 0.05782 2.11113 A3 2.08559 0.00007 0.00000 -0.01267 -0.01288 2.07271 A4 1.80964 0.00017 0.00000 -0.09759 -0.09489 1.71475 A5 1.59335 -0.00147 0.00000 0.00322 0.00552 1.59887 A6 1.99083 0.00008 0.00000 -0.01234 -0.01430 1.97654 A7 2.08683 0.00205 0.00000 -0.03145 -0.03543 2.05140 A8 2.06489 -0.00150 0.00000 -0.00203 -0.00272 2.06217 A9 2.05892 -0.00070 0.00000 0.00316 0.00344 2.06236 A10 1.78788 0.00064 0.00000 0.04593 0.04135 1.82923 A11 2.12388 -0.00030 0.00000 -0.02212 -0.02335 2.10053 A12 2.04325 -0.00029 0.00000 -0.01707 -0.01744 2.02581 A13 1.72286 0.00133 0.00000 0.02078 0.02455 1.74741 A14 1.65209 -0.00137 0.00000 0.01648 0.01680 1.66888 A15 1.99768 0.00025 0.00000 -0.00349 -0.00504 1.99264 A16 1.82045 0.00029 0.00000 0.00822 0.00163 1.82208 A17 1.58628 -0.00108 0.00000 0.06565 0.06816 1.65444 A18 1.78538 0.00188 0.00000 0.02344 0.02637 1.81176 A19 2.11028 -0.00036 0.00000 -0.03796 -0.03927 2.07101 A20 2.05592 -0.00091 0.00000 -0.03765 -0.03676 2.01915 A21 1.98394 0.00074 0.00000 0.02620 0.02256 2.00650 A22 2.11126 0.00082 0.00000 -0.02387 -0.02835 2.08292 A23 2.05022 -0.00085 0.00000 -0.00191 -0.00125 2.04897 A24 2.04625 -0.00016 0.00000 0.00379 0.00492 2.05118 A25 1.78162 0.00123 0.00000 0.03446 0.02978 1.81139 A26 1.66255 -0.00238 0.00000 -0.07710 -0.07651 1.58604 A27 1.73340 0.00088 0.00000 0.01369 0.01733 1.75073 A28 2.04724 0.00058 0.00000 0.05325 0.05444 2.10168 A29 2.11474 -0.00083 0.00000 -0.04563 -0.04538 2.06936 A30 1.99580 0.00033 0.00000 0.00632 0.00581 2.00162 D1 0.96640 -0.00113 0.00000 0.08230 0.08161 1.04801 D2 -1.76742 -0.00056 0.00000 0.16257 0.16295 -1.60447 D3 2.96236 -0.00059 0.00000 0.01220 0.01062 2.97298 D4 0.22853 -0.00003 0.00000 0.09247 0.09196 0.32050 D5 -0.77945 0.00056 0.00000 0.06341 0.06413 -0.71532 D6 2.76991 0.00113 0.00000 0.14368 0.14548 2.91539 D7 0.29059 -0.00039 0.00000 -0.18288 -0.18315 0.10744 D8 -1.79307 -0.00057 0.00000 -0.22351 -0.22313 -2.01620 D9 2.46961 -0.00054 0.00000 -0.21503 -0.21492 2.25469 D10 -1.87092 -0.00107 0.00000 -0.21489 -0.21444 -2.08536 D11 2.32860 -0.00125 0.00000 -0.25552 -0.25441 2.07419 D12 0.30810 -0.00121 0.00000 -0.24704 -0.24620 0.06190 D13 2.40216 -0.00077 0.00000 -0.18938 -0.18998 2.21218 D14 0.31850 -0.00095 0.00000 -0.23000 -0.22996 0.08855 D15 -1.70200 -0.00091 0.00000 -0.22152 -0.22175 -1.92375 D16 -1.25585 0.00216 0.00000 0.09132 0.09455 -1.16129 D17 3.13243 0.00017 0.00000 0.04166 0.04461 -3.10614 D18 0.52254 0.00082 0.00000 0.13107 0.13149 0.65403 D19 1.47936 0.00141 0.00000 0.01016 0.01177 1.49113 D20 -0.41555 -0.00059 0.00000 -0.03950 -0.03816 -0.45371 D21 -3.02544 0.00007 0.00000 0.04991 0.04871 -2.97673 D22 0.32084 -0.00150 0.00000 -0.18863 -0.18839 0.13245 D23 2.45513 -0.00216 0.00000 -0.20647 -0.20688 2.24825 D24 -1.83004 -0.00144 0.00000 -0.16058 -0.15977 -1.98981 D25 2.50794 -0.00110 0.00000 -0.18885 -0.18830 2.31964 D26 -1.64096 -0.00176 0.00000 -0.20670 -0.20678 -1.84774 D27 0.35705 -0.00105 0.00000 -0.16080 -0.15968 0.19738 D28 -1.75691 -0.00092 0.00000 -0.18557 -0.18526 -1.94217 D29 0.37737 -0.00158 0.00000 -0.20342 -0.20374 0.17363 D30 2.37539 -0.00087 0.00000 -0.15752 -0.15663 2.21875 D31 0.95114 -0.00135 0.00000 0.09993 0.09825 1.04940 D32 -1.77177 -0.00080 0.00000 0.15682 0.15640 -1.61537 D33 -0.79179 -0.00009 0.00000 0.02820 0.02945 -0.76234 D34 2.76848 0.00046 0.00000 0.08508 0.08760 2.85608 D35 2.91479 0.00072 0.00000 0.11579 0.11352 3.02831 D36 0.19187 0.00127 0.00000 0.17268 0.17167 0.36354 D37 -1.23628 0.00207 0.00000 0.06772 0.07009 -1.16619 D38 0.55211 0.00018 0.00000 0.01482 0.01546 0.56757 D39 -3.13587 0.00045 0.00000 0.04586 0.04836 -3.08751 D40 1.48755 0.00137 0.00000 0.00967 0.01044 1.49798 D41 -3.00724 -0.00052 0.00000 -0.04324 -0.04420 -3.05144 D42 -0.41204 -0.00025 0.00000 -0.01220 -0.01130 -0.42334 Item Value Threshold Converged? Maximum Force 0.005212 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.345915 0.001800 NO RMS Displacement 0.123224 0.001200 NO Predicted change in Energy=-4.581443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802443 2.239496 1.399935 2 6 0 0.549147 0.930875 1.776684 3 6 0 0.665517 -0.054129 0.799796 4 6 0 -0.837382 0.338711 -0.517012 5 6 0 -1.360039 1.557350 -0.092332 6 6 0 -0.538552 2.673322 -0.056631 7 1 0 0.582067 3.057695 2.061058 8 1 0 -0.133565 0.759752 2.592824 9 1 0 -2.197093 1.528410 0.598011 10 1 0 0.253673 2.789285 -0.774261 11 1 0 -0.940786 3.595625 0.320768 12 1 0 1.629053 2.437499 0.739926 13 1 0 0.447728 -1.079749 1.034321 14 1 0 1.464424 0.075674 0.089772 15 1 0 -0.202836 0.324155 -1.384456 16 1 0 -1.492399 -0.509048 -0.419348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385132 0.000000 3 C 2.374791 1.392151 0.000000 4 C 3.158591 2.744843 2.036421 0.000000 5 C 2.714500 2.744208 2.737815 1.392338 0.000000 6 C 2.026834 2.753226 3.101974 2.398262 1.386186 7 H 1.074755 2.146000 3.358749 4.006764 3.264950 8 H 2.118664 1.077712 2.125060 3.216164 3.057852 9 H 3.185270 3.047647 3.277146 2.123082 1.085389 10 H 2.308797 3.169907 3.276015 2.694789 2.141671 11 H 2.458157 3.382379 4.016265 3.364530 2.121554 12 H 1.076151 2.123907 2.672115 3.473918 3.225211 13 H 3.358108 2.145693 1.074398 2.463772 3.389935 14 H 2.614741 2.101136 1.076678 2.394929 3.194701 15 H 3.525897 3.305509 2.380775 1.074857 2.128256 16 H 4.016290 3.326236 2.519893 1.075770 2.096296 6 7 8 9 10 6 C 0.000000 7 H 2.426548 0.000000 8 H 3.293232 2.464841 0.000000 9 H 2.118994 3.493272 2.971239 0.000000 10 H 1.075203 2.866866 3.950470 3.078829 0.000000 11 H 1.074646 2.374249 3.722367 2.434861 1.809974 12 H 2.321342 1.796167 3.058576 3.935223 2.075618 13 H 4.030939 4.265053 2.480039 3.740046 4.275284 14 H 3.283462 3.681979 3.047425 3.971833 3.094536 15 H 2.719267 4.467648 4.001661 3.058998 2.580233 16 H 3.341986 4.814299 3.539698 2.383873 3.748830 11 12 13 14 15 11 H 0.000000 12 H 2.849741 0.000000 13 H 4.929123 3.721993 0.000000 14 H 4.269479 2.455203 1.805781 0.000000 15 H 3.762297 3.512127 2.871352 2.239385 0.000000 16 H 4.207184 4.446293 2.490571 3.056779 1.813459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138382 1.081602 -0.127504 2 6 0 1.368959 -0.162326 0.436472 3 6 0 0.878215 -1.276255 -0.239112 4 6 0 -1.147659 -1.098002 -0.133883 5 6 0 -1.355984 0.161904 0.420953 6 6 0 -0.875416 1.282459 -0.238533 7 1 0 1.353552 1.983521 0.415951 8 1 0 1.476408 -0.223237 1.507083 9 1 0 -1.461360 0.221425 1.499574 10 1 0 -0.830495 1.304495 -1.312571 11 1 0 -0.998656 2.243979 0.225317 12 1 0 1.238712 1.193593 -1.193099 13 1 0 1.002850 -2.260197 0.173992 14 1 0 0.931628 -1.239336 -1.313831 15 1 0 -1.304261 -1.228867 -1.189188 16 1 0 -1.447365 -1.931665 0.476413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872492 3.9744454 2.4993353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6431318116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.000303 0.001662 -0.027189 Ang= 3.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724705. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597905036 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006379817 0.004470350 0.010363791 2 6 -0.001453674 0.002605161 -0.007186404 3 6 0.003059733 -0.003895727 0.005754903 4 6 -0.011259380 0.000779357 0.001237413 5 6 0.009118323 0.003979119 -0.001976222 6 6 -0.013408056 0.001960094 -0.001309122 7 1 0.002693190 -0.003055007 0.004582205 8 1 0.002799727 -0.000412166 0.000269438 9 1 0.003383383 0.001868982 -0.006896840 10 1 -0.006470383 -0.000961886 -0.004810642 11 1 0.001089299 0.001086281 -0.000770989 12 1 0.000279854 -0.002380127 0.001901774 13 1 0.000104076 0.000051948 0.001160572 14 1 -0.001509297 -0.001862101 -0.001525855 15 1 0.001007794 -0.000451852 0.001040482 16 1 0.004185593 -0.003782426 -0.001834504 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408056 RMS 0.004417710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016630421 RMS 0.003002068 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19697 0.00410 0.01034 0.01356 0.01866 Eigenvalues --- 0.02143 0.02446 0.02704 0.02831 0.03158 Eigenvalues --- 0.04264 0.04899 0.05274 0.05619 0.05743 Eigenvalues --- 0.06068 0.06375 0.06737 0.06846 0.07347 Eigenvalues --- 0.08092 0.08935 0.09688 0.11530 0.14755 Eigenvalues --- 0.15507 0.19421 0.30008 0.35338 0.36131 Eigenvalues --- 0.38010 0.38160 0.38237 0.38530 0.38698 Eigenvalues --- 0.38796 0.38925 0.38951 0.40620 0.42311 Eigenvalues --- 0.46103 0.626201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59042 -0.54449 -0.23346 -0.22868 0.21165 R13 D35 D4 D17 D20 1 0.20642 -0.11586 0.11029 0.11020 0.10857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06434 0.21165 -0.00716 -0.19697 2 R2 -0.58104 -0.54449 -0.00011 0.00410 3 R3 0.00414 -0.00213 -0.00401 0.01034 4 R4 0.00344 -0.00303 0.00036 0.01356 5 R5 -0.06314 -0.23346 -0.00023 0.01866 6 R6 0.00001 0.00551 -0.00034 0.02143 7 R7 0.57663 0.59042 0.00046 0.02446 8 R8 -0.00419 0.00107 -0.00027 0.02704 9 R9 -0.00348 0.00358 -0.00040 0.02831 10 R10 -0.06621 -0.22868 0.00026 0.03158 11 R11 -0.00349 0.00303 0.00125 0.04264 12 R12 -0.00419 0.00100 -0.00174 0.04899 13 R13 0.06468 0.20642 -0.00060 0.05274 14 R14 0.00005 0.00182 0.00025 0.05619 15 R15 0.00343 -0.00289 -0.00038 0.05743 16 R16 0.00414 -0.00244 0.00176 0.06068 17 A1 0.10777 0.09637 -0.00003 0.06375 18 A2 -0.04258 -0.03614 0.00163 0.06737 19 A3 -0.02509 -0.03817 -0.00006 0.06846 20 A4 0.04157 0.01026 0.00240 0.07347 21 A5 0.01065 0.03002 0.00814 0.08092 22 A6 -0.01777 0.00256 0.00919 0.08935 23 A7 -0.00765 -0.00605 -0.00125 0.09688 24 A8 -0.00625 0.00464 0.00014 0.11530 25 A9 0.01324 0.00003 0.00315 0.14755 26 A10 -0.10532 -0.09035 -0.00457 0.15507 27 A11 0.05045 0.03768 0.00409 0.19421 28 A12 0.02613 0.03830 -0.00010 0.30008 29 A13 -0.04584 -0.00384 0.00418 0.35338 30 A14 -0.01415 -0.01862 0.00374 0.36131 31 A15 0.02335 -0.00870 0.00018 0.38010 32 A16 -0.10749 -0.08475 0.00056 0.38160 33 A17 -0.01163 -0.01374 -0.00006 0.38237 34 A18 -0.04981 -0.03152 -0.00221 0.38530 35 A19 0.03058 0.04325 -0.00098 0.38698 36 A20 0.05067 0.04461 -0.00017 0.38796 37 A21 0.02570 -0.00609 -0.00173 0.38925 38 A22 0.00738 0.00818 -0.00069 0.38951 39 A23 0.00504 0.00499 -0.00444 0.40620 40 A24 -0.01289 -0.01607 -0.00014 0.42311 41 A25 0.10913 0.08586 0.00991 0.46103 42 A26 0.00610 0.04390 0.01869 0.62620 43 A27 0.04750 -0.00978 0.000001000.00000 44 A28 -0.01705 -0.02870 0.000001000.00000 45 A29 -0.04718 -0.03206 0.000001000.00000 46 A30 -0.01716 0.00102 0.000001000.00000 47 D1 0.05630 0.04142 0.000001000.00000 48 D2 0.05394 0.04436 0.000001000.00000 49 D3 0.16742 0.10735 0.000001000.00000 50 D4 0.16506 0.11029 0.000001000.00000 51 D5 -0.01285 -0.03888 0.000001000.00000 52 D6 -0.01520 -0.03594 0.000001000.00000 53 D7 0.00489 0.00773 0.000001000.00000 54 D8 0.00239 0.01008 0.000001000.00000 55 D9 0.01377 0.00089 0.000001000.00000 56 D10 -0.00838 0.00605 0.000001000.00000 57 D11 -0.01088 0.00839 0.000001000.00000 58 D12 0.00049 -0.00080 0.000001000.00000 59 D13 0.00390 -0.00265 0.000001000.00000 60 D14 0.00140 -0.00031 0.000001000.00000 61 D15 0.01278 -0.00949 0.000001000.00000 62 D16 0.05738 0.05848 0.000001000.00000 63 D17 0.16675 0.11020 0.000001000.00000 64 D18 -0.00907 0.00008 0.000001000.00000 65 D19 0.05418 0.05685 0.000001000.00000 66 D20 0.16355 0.10857 0.000001000.00000 67 D21 -0.01227 -0.00155 0.000001000.00000 68 D22 -0.00447 -0.00420 0.000001000.00000 69 D23 -0.00330 0.01546 0.000001000.00000 70 D24 0.00907 -0.00228 0.000001000.00000 71 D25 -0.01181 -0.00075 0.000001000.00000 72 D26 -0.01065 0.01891 0.000001000.00000 73 D27 0.00172 0.00117 0.000001000.00000 74 D28 -0.00011 -0.01508 0.000001000.00000 75 D29 0.00106 0.00458 0.000001000.00000 76 D30 0.01343 -0.01316 0.000001000.00000 77 D31 -0.06111 -0.04559 0.000001000.00000 78 D32 -0.05655 -0.03473 0.000001000.00000 79 D33 0.00801 0.00680 0.000001000.00000 80 D34 0.01258 0.01766 0.000001000.00000 81 D35 -0.16504 -0.11586 0.000001000.00000 82 D36 -0.16048 -0.10500 0.000001000.00000 83 D37 -0.05388 -0.04516 0.000001000.00000 84 D38 0.01696 0.05259 0.000001000.00000 85 D39 -0.16355 -0.07587 0.000001000.00000 86 D40 -0.05362 -0.05038 0.000001000.00000 87 D41 0.01721 0.04738 0.000001000.00000 88 D42 -0.16329 -0.08109 0.000001000.00000 RFO step: Lambda0=2.596843807D-04 Lambda=-4.28961803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03677481 RMS(Int)= 0.00108242 Iteration 2 RMS(Cart)= 0.00100937 RMS(Int)= 0.00047732 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00047732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 0.00016 0.00000 0.00924 0.00939 2.62691 R2 3.83016 0.01663 0.00000 0.10062 0.10081 3.93097 R3 2.03099 -0.00006 0.00000 -0.00167 -0.00167 2.02933 R4 2.03363 -0.00139 0.00000 -0.00378 -0.00378 2.02985 R5 2.63078 0.00070 0.00000 -0.01476 -0.01473 2.61606 R6 2.03658 -0.00150 0.00000 0.00278 0.00278 2.03936 R7 3.84828 0.00342 0.00000 0.08919 0.08901 3.93729 R8 2.03032 0.00018 0.00000 -0.00093 -0.00093 2.02939 R9 2.03463 -0.00034 0.00000 -0.00262 -0.00262 2.03201 R10 2.63114 0.00220 0.00000 -0.01468 -0.01481 2.61633 R11 2.03119 -0.00024 0.00000 0.00065 0.00065 2.03183 R12 2.03291 0.00027 0.00000 -0.00239 -0.00239 2.03053 R13 2.61951 -0.00513 0.00000 -0.00482 -0.00489 2.61463 R14 2.05109 -0.00705 0.00000 -0.01025 -0.01025 2.04084 R15 2.03184 -0.00166 0.00000 -0.00132 -0.00132 2.03052 R16 2.03079 0.00025 0.00000 -0.00180 -0.00180 2.02899 A1 1.85115 -0.00325 0.00000 -0.03263 -0.03249 1.81866 A2 2.11113 -0.00190 0.00000 -0.01661 -0.01636 2.09478 A3 2.07271 -0.00112 0.00000 -0.01643 -0.01633 2.05638 A4 1.71475 0.00602 0.00000 0.02979 0.02935 1.74410 A5 1.59887 0.00147 0.00000 0.02719 0.02684 1.62572 A6 1.97654 0.00110 0.00000 0.02401 0.02328 1.99982 A7 2.05140 0.00703 0.00000 0.02150 0.02115 2.07255 A8 2.06217 -0.00286 0.00000 -0.00383 -0.00380 2.05837 A9 2.06236 -0.00313 0.00000 -0.00771 -0.00767 2.05469 A10 1.82923 -0.00020 0.00000 -0.03617 -0.03632 1.79291 A11 2.10053 -0.00044 0.00000 0.00844 0.00664 2.10716 A12 2.02581 0.00123 0.00000 0.02908 0.02796 2.05377 A13 1.74741 0.00142 0.00000 -0.03439 -0.03443 1.71298 A14 1.66888 -0.00201 0.00000 -0.01471 -0.01409 1.65480 A15 1.99264 -0.00038 0.00000 0.01422 0.01299 2.00563 A16 1.82208 -0.00075 0.00000 -0.01955 -0.01964 1.80244 A17 1.65444 -0.00092 0.00000 -0.02047 -0.02050 1.63394 A18 1.81176 -0.00180 0.00000 -0.04805 -0.04706 1.76470 A19 2.07101 0.00016 0.00000 0.00091 -0.00002 2.07099 A20 2.01915 0.00334 0.00000 0.05869 0.05760 2.07675 A21 2.00650 -0.00149 0.00000 -0.00687 -0.00880 1.99770 A22 2.08292 0.00825 0.00000 0.02547 0.02549 2.10841 A23 2.04897 -0.00381 0.00000 -0.00741 -0.00755 2.04142 A24 2.05118 -0.00390 0.00000 -0.00814 -0.00834 2.04284 A25 1.81139 -0.00208 0.00000 -0.03034 -0.03035 1.78105 A26 1.58604 0.00408 0.00000 0.04585 0.04550 1.63154 A27 1.75073 0.00183 0.00000 0.01298 0.01316 1.76389 A28 2.10168 -0.00359 0.00000 -0.04279 -0.04242 2.05925 A29 2.06936 0.00184 0.00000 0.02589 0.02591 2.09527 A30 2.00162 -0.00014 0.00000 0.00290 0.00223 2.00384 D1 1.04801 -0.00122 0.00000 0.03603 0.03610 1.08411 D2 -1.60447 -0.00256 0.00000 0.01707 0.01707 -1.58740 D3 2.97298 0.00306 0.00000 0.04105 0.04129 3.01426 D4 0.32050 0.00171 0.00000 0.02209 0.02225 0.34275 D5 -0.71532 -0.00055 0.00000 0.02982 0.02975 -0.68557 D6 2.91539 -0.00189 0.00000 0.01086 0.01072 2.92611 D7 0.10744 -0.00106 0.00000 0.02332 0.02335 0.13078 D8 -2.01620 0.00182 0.00000 0.05946 0.05985 -1.95635 D9 2.25469 0.00092 0.00000 0.04561 0.04545 2.30014 D10 -2.08536 -0.00046 0.00000 0.04065 0.04096 -2.04439 D11 2.07419 0.00242 0.00000 0.07679 0.07747 2.15166 D12 0.06190 0.00152 0.00000 0.06294 0.06307 0.12497 D13 2.21218 -0.00239 0.00000 0.00882 0.00847 2.22065 D14 0.08855 0.00049 0.00000 0.04496 0.04498 0.13352 D15 -1.92375 -0.00041 0.00000 0.03111 0.03058 -1.89317 D16 -1.16129 0.00074 0.00000 -0.06424 -0.06405 -1.22534 D17 -3.10614 -0.00068 0.00000 0.00152 0.00188 -3.10426 D18 0.65403 -0.00126 0.00000 -0.09077 -0.09132 0.56271 D19 1.49113 0.00216 0.00000 -0.04417 -0.04398 1.44715 D20 -0.45371 0.00073 0.00000 0.02159 0.02195 -0.43177 D21 -2.97673 0.00015 0.00000 -0.07070 -0.07125 -3.04798 D22 0.13245 0.00038 0.00000 0.03541 0.03503 0.16747 D23 2.24825 0.00004 0.00000 0.02423 0.02364 2.27189 D24 -1.98981 -0.00222 0.00000 -0.00013 -0.00040 -1.99021 D25 2.31964 0.00045 0.00000 0.01461 0.01490 2.33454 D26 -1.84774 0.00011 0.00000 0.00344 0.00351 -1.84423 D27 0.19738 -0.00216 0.00000 -0.02092 -0.02052 0.17685 D28 -1.94217 -0.00016 0.00000 0.01898 0.01893 -1.92324 D29 0.17363 -0.00050 0.00000 0.00780 0.00754 0.18118 D30 2.21875 -0.00277 0.00000 -0.01656 -0.01649 2.20226 D31 1.04940 -0.00032 0.00000 0.02371 0.02385 1.07325 D32 -1.61537 -0.00037 0.00000 0.00406 0.00430 -1.61107 D33 -0.76234 0.00119 0.00000 0.06029 0.06057 -0.70177 D34 2.85608 0.00114 0.00000 0.04065 0.04102 2.89709 D35 3.02831 -0.00136 0.00000 -0.01833 -0.01918 3.00913 D36 0.36354 -0.00141 0.00000 -0.03797 -0.03873 0.32481 D37 -1.16619 0.00218 0.00000 -0.04781 -0.04799 -1.21418 D38 0.56757 0.00456 0.00000 -0.02638 -0.02621 0.54136 D39 -3.08751 0.00048 0.00000 -0.05536 -0.05519 3.14048 D40 1.49798 0.00227 0.00000 -0.02793 -0.02820 1.46978 D41 -3.05144 0.00464 0.00000 -0.00651 -0.00642 -3.05786 D42 -0.42334 0.00057 0.00000 -0.03548 -0.03540 -0.45874 Item Value Threshold Converged? Maximum Force 0.016630 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.114065 0.001800 NO RMS Displacement 0.036753 0.001200 NO Predicted change in Energy=-2.236103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814514 2.248013 1.429512 2 6 0 0.535998 0.928435 1.766455 3 6 0 0.695883 -0.052726 0.803022 4 6 0 -0.865858 0.342593 -0.518253 5 6 0 -1.352435 1.562235 -0.079429 6 6 0 -0.547695 2.687731 -0.079852 7 1 0 0.587199 3.038335 2.120108 8 1 0 -0.180733 0.747895 2.552802 9 1 0 -2.162634 1.538122 0.634241 10 1 0 0.213353 2.763151 -0.834622 11 1 0 -0.937820 3.627766 0.262142 12 1 0 1.663694 2.435947 0.799135 13 1 0 0.457306 -1.077405 1.018414 14 1 0 1.471012 0.087686 0.071098 15 1 0 -0.228771 0.322943 -1.384156 16 1 0 -1.471614 -0.535800 -0.391562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390102 0.000000 3 C 2.387459 1.384357 0.000000 4 C 3.201259 2.743775 2.083525 0.000000 5 C 2.728160 2.715726 2.753621 1.384503 0.000000 6 C 2.080178 2.770985 3.136249 2.406885 1.383600 7 H 1.073873 2.139946 3.361724 4.042195 3.283141 8 H 2.121944 1.079185 2.114517 3.172545 2.994107 9 H 3.162247 2.989354 3.275729 2.106931 1.079967 10 H 2.398554 3.199356 3.293004 2.669060 2.112866 11 H 2.517369 3.423665 4.062950 3.377359 2.134243 12 H 1.074152 2.116601 2.670238 3.537835 3.260718 13 H 3.369718 2.142231 1.073908 2.475581 3.383507 14 H 2.635012 2.110769 1.075292 2.423484 3.188857 15 H 3.565257 3.298157 2.404133 1.075200 2.121504 16 H 4.036372 3.291128 2.521593 1.074508 2.124472 6 7 8 9 10 6 C 0.000000 7 H 2.500146 0.000000 8 H 3.290667 2.454191 0.000000 9 H 2.107026 3.466990 2.869367 0.000000 10 H 1.074504 2.990972 3.961211 3.050174 0.000000 11 H 1.073696 2.474904 3.756855 2.450558 1.809876 12 H 2.392959 1.807397 3.053978 3.933709 2.209007 13 H 4.048761 4.262618 2.468433 3.721916 4.271196 14 H 3.295178 3.699446 3.053358 3.952756 3.091949 15 H 2.719402 4.507663 3.960117 3.048018 2.540093 16 H 3.367780 4.829248 3.461723 2.414733 3.730749 11 12 13 14 15 11 H 0.000000 12 H 2.911472 0.000000 13 H 4.965577 3.721169 0.000000 14 H 4.286157 2.466069 1.811751 0.000000 15 H 3.759642 3.579521 2.864265 2.249971 0.000000 16 H 4.248241 4.480982 2.449918 3.043327 1.807579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141555 1.116728 -0.117169 2 6 0 1.355955 -0.139576 0.437915 3 6 0 0.929567 -1.257060 -0.259127 4 6 0 -1.144712 -1.124039 -0.115077 5 6 0 -1.345789 0.135292 0.423906 6 6 0 -0.928750 1.269328 -0.250180 7 1 0 1.356028 2.000307 0.454227 8 1 0 1.421544 -0.212973 1.512601 9 1 0 -1.417644 0.201882 1.499420 10 1 0 -0.927037 1.245350 -1.324415 11 1 0 -1.091758 2.240114 0.178570 12 1 0 1.276970 1.226243 -1.177108 13 1 0 1.048131 -2.240655 0.155315 14 1 0 0.948423 -1.212844 -1.333344 15 1 0 -1.295087 -1.263225 -1.170571 16 1 0 -1.366523 -1.988237 0.483695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546882 3.9212808 2.4730088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8648692947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000137 -0.000633 -0.010971 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724659. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599787286 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045038 -0.002218093 0.005384716 2 6 0.001676425 0.003407916 -0.005113462 3 6 -0.000207474 -0.002422776 0.006214003 4 6 -0.003469787 0.001879717 -0.002475369 5 6 -0.000816634 -0.000169608 -0.000868465 6 6 -0.003723198 -0.001764371 -0.001704441 7 1 0.001505445 -0.000865928 0.001805810 8 1 0.004560515 -0.000438196 0.000576598 9 1 -0.000731736 0.001585115 -0.004439695 10 1 -0.000982588 0.001483964 -0.001683825 11 1 0.000455239 -0.000177437 0.001560183 12 1 -0.000086985 0.001052702 -0.000646168 13 1 0.000929719 0.000126808 0.001367207 14 1 -0.000072665 -0.001327062 -0.000172322 15 1 0.001333152 -0.000350016 0.001117158 16 1 -0.000324390 0.000197264 -0.000921927 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214003 RMS 0.002195173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006523046 RMS 0.001737052 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19684 0.00397 0.01043 0.01656 0.01898 Eigenvalues --- 0.02164 0.02511 0.02744 0.03031 0.03231 Eigenvalues --- 0.04286 0.04909 0.05302 0.05691 0.05784 Eigenvalues --- 0.06042 0.06453 0.06786 0.06928 0.07365 Eigenvalues --- 0.08096 0.09293 0.09843 0.11699 0.14984 Eigenvalues --- 0.15683 0.19664 0.30141 0.35235 0.36127 Eigenvalues --- 0.38010 0.38162 0.38239 0.38541 0.38700 Eigenvalues --- 0.38795 0.38931 0.38952 0.40658 0.42298 Eigenvalues --- 0.46089 0.615721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59369 -0.53877 -0.23466 -0.22811 0.21084 R13 D35 D17 D20 D36 1 0.20684 -0.11969 0.11102 0.11088 -0.10933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06515 0.21084 0.00030 -0.19684 2 R2 -0.57670 -0.53877 -0.00063 0.00397 3 R3 0.00420 -0.00209 0.00158 0.01043 4 R4 0.00349 -0.00285 0.00051 0.01656 5 R5 -0.06317 -0.23466 -0.00007 0.01898 6 R6 -0.00001 0.00446 -0.00010 0.02164 7 R7 0.57952 0.59369 -0.00054 0.02511 8 R8 -0.00414 0.00097 0.00010 0.02744 9 R9 -0.00344 0.00356 0.00075 0.03031 10 R10 -0.06610 -0.22811 -0.00034 0.03231 11 R11 -0.00344 0.00292 0.00064 0.04286 12 R12 -0.00415 0.00104 -0.00045 0.04909 13 R13 0.06492 0.20684 -0.00022 0.05302 14 R14 -0.00002 0.00112 -0.00043 0.05691 15 R15 0.00348 -0.00272 0.00069 0.05784 16 R16 0.00419 -0.00236 -0.00036 0.06042 17 A1 0.10589 0.09679 0.00080 0.06453 18 A2 -0.04302 -0.03647 -0.00008 0.06786 19 A3 -0.02642 -0.03851 -0.00122 0.06928 20 A4 0.04371 0.01067 0.00002 0.07365 21 A5 0.01388 0.03058 0.00085 0.08096 22 A6 -0.01994 0.00033 -0.00186 0.09293 23 A7 -0.00857 -0.00508 0.00092 0.09843 24 A8 -0.00567 0.00389 0.00012 0.11699 25 A9 0.01462 0.00065 -0.00083 0.14984 26 A10 -0.10767 -0.09228 -0.00191 0.15683 27 A11 0.04365 0.03463 -0.00222 0.19664 28 A12 0.02119 0.03389 0.00068 0.30141 29 A13 -0.04495 -0.00151 0.00412 0.35235 30 A14 -0.01049 -0.01704 0.00037 0.36127 31 A15 0.01917 -0.01208 0.00008 0.38010 32 A16 -0.10922 -0.08527 -0.00025 0.38162 33 A17 -0.00983 -0.01428 -0.00004 0.38239 34 A18 -0.04543 -0.02476 0.00057 0.38541 35 A19 0.02600 0.04035 0.00004 0.38700 36 A20 0.04481 0.03811 0.00009 0.38795 37 A21 0.02070 -0.00996 0.00065 0.38931 38 A22 0.00942 0.00984 0.00011 0.38952 39 A23 0.00525 0.00489 0.00048 0.40658 40 A24 -0.01401 -0.01719 -0.00080 0.42298 41 A25 0.10667 0.08918 0.00436 0.46089 42 A26 0.01091 0.04580 0.01432 0.61572 43 A27 0.04660 -0.01188 0.000001000.00000 44 A28 -0.01889 -0.03007 0.000001000.00000 45 A29 -0.04823 -0.03397 0.000001000.00000 46 A30 -0.01985 -0.00032 0.000001000.00000 47 D1 0.06089 0.04124 0.000001000.00000 48 D2 0.05609 0.04226 0.000001000.00000 49 D3 0.17015 0.10579 0.000001000.00000 50 D4 0.16535 0.10681 0.000001000.00000 51 D5 -0.00837 -0.03810 0.000001000.00000 52 D6 -0.01317 -0.03708 0.000001000.00000 53 D7 0.00551 0.01115 0.000001000.00000 54 D8 0.00173 0.01256 0.000001000.00000 55 D9 0.01188 0.00350 0.000001000.00000 56 D10 -0.00684 0.00926 0.000001000.00000 57 D11 -0.01063 0.01067 0.000001000.00000 58 D12 -0.00047 0.00161 0.000001000.00000 59 D13 0.00421 0.00063 0.000001000.00000 60 D14 0.00042 0.00204 0.000001000.00000 61 D15 0.01058 -0.00702 0.000001000.00000 62 D16 0.05408 0.05971 0.000001000.00000 63 D17 0.16609 0.11102 0.000001000.00000 64 D18 -0.01414 -0.00282 0.000001000.00000 65 D19 0.05345 0.05956 0.000001000.00000 66 D20 0.16546 0.11088 0.000001000.00000 67 D21 -0.01477 -0.00297 0.000001000.00000 68 D22 -0.00653 -0.00372 0.000001000.00000 69 D23 -0.00555 0.01603 0.000001000.00000 70 D24 0.00588 -0.00190 0.000001000.00000 71 D25 -0.01134 0.00287 0.000001000.00000 72 D26 -0.01036 0.02262 0.000001000.00000 73 D27 0.00107 0.00469 0.000001000.00000 74 D28 -0.00118 -0.01315 0.000001000.00000 75 D29 -0.00020 0.00659 0.000001000.00000 76 D30 0.01123 -0.01133 0.000001000.00000 77 D31 -0.05580 -0.04856 0.000001000.00000 78 D32 -0.05366 -0.03820 0.000001000.00000 79 D33 0.01302 0.00595 0.000001000.00000 80 D34 0.01516 0.01631 0.000001000.00000 81 D35 -0.16568 -0.11969 0.000001000.00000 82 D36 -0.16354 -0.10933 0.000001000.00000 83 D37 -0.05630 -0.04354 0.000001000.00000 84 D38 0.01247 0.05257 0.000001000.00000 85 D39 -0.16695 -0.07594 0.000001000.00000 86 D40 -0.05361 -0.04837 0.000001000.00000 87 D41 0.01516 0.04774 0.000001000.00000 88 D42 -0.16425 -0.08077 0.000001000.00000 RFO step: Lambda0=4.608677711D-07 Lambda=-9.42560151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02271906 RMS(Int)= 0.00038337 Iteration 2 RMS(Cart)= 0.00039056 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62691 -0.00232 0.00000 -0.00835 -0.00832 2.61859 R2 3.93097 0.00623 0.00000 0.01206 0.01207 3.94304 R3 2.02933 0.00021 0.00000 0.00040 0.00040 2.02973 R4 2.02985 0.00049 0.00000 0.00079 0.00079 2.03064 R5 2.61606 -0.00135 0.00000 -0.00219 -0.00220 2.61386 R6 2.03936 -0.00254 0.00000 0.00018 0.00018 2.03955 R7 3.93729 0.00652 0.00000 0.02625 0.02625 3.96354 R8 2.02939 -0.00005 0.00000 -0.00045 -0.00045 2.02894 R9 2.03201 -0.00011 0.00000 -0.00133 -0.00133 2.03068 R10 2.61633 0.00028 0.00000 0.00585 0.00585 2.62218 R11 2.03183 -0.00010 0.00000 -0.00073 -0.00073 2.03110 R12 2.03053 -0.00009 0.00000 -0.00070 -0.00070 2.02983 R13 2.61463 -0.00101 0.00000 0.00391 0.00387 2.61850 R14 2.04084 -0.00242 0.00000 -0.00043 -0.00043 2.04041 R15 2.03052 0.00059 0.00000 0.00107 0.00107 2.03159 R16 2.02899 0.00018 0.00000 0.00014 0.00014 2.02913 A1 1.81866 -0.00019 0.00000 -0.01860 -0.01850 1.80016 A2 2.09478 -0.00126 0.00000 -0.00486 -0.00503 2.08974 A3 2.05638 0.00089 0.00000 0.01493 0.01490 2.07128 A4 1.74410 0.00313 0.00000 -0.00147 -0.00160 1.74250 A5 1.62572 -0.00203 0.00000 0.00217 0.00223 1.62795 A6 1.99982 -0.00012 0.00000 0.00037 0.00034 2.00016 A7 2.07255 0.00356 0.00000 0.01784 0.01781 2.09036 A8 2.05837 -0.00175 0.00000 -0.00599 -0.00600 2.05237 A9 2.05469 -0.00139 0.00000 -0.00632 -0.00637 2.04833 A10 1.79291 0.00118 0.00000 -0.00990 -0.00994 1.78296 A11 2.10716 -0.00024 0.00000 -0.00984 -0.00987 2.09729 A12 2.05377 -0.00028 0.00000 0.01169 0.01166 2.06543 A13 1.71298 0.00235 0.00000 -0.00092 -0.00103 1.71195 A14 1.65480 -0.00235 0.00000 -0.00063 -0.00054 1.65425 A15 2.00563 -0.00016 0.00000 0.00450 0.00449 2.01012 A16 1.80244 0.00029 0.00000 0.00666 0.00657 1.80901 A17 1.63394 -0.00260 0.00000 -0.03435 -0.03435 1.59959 A18 1.76470 0.00186 0.00000 0.01673 0.01668 1.78138 A19 2.07099 0.00159 0.00000 -0.00154 -0.00158 2.06941 A20 2.07675 -0.00134 0.00000 0.00399 0.00381 2.08056 A21 1.99770 0.00001 0.00000 0.00266 0.00280 2.00050 A22 2.10841 0.00151 0.00000 -0.01833 -0.01831 2.09010 A23 2.04142 -0.00074 0.00000 0.00819 0.00818 2.04960 A24 2.04284 -0.00085 0.00000 0.00742 0.00740 2.05024 A25 1.78105 0.00182 0.00000 0.01950 0.01952 1.80057 A26 1.63154 -0.00118 0.00000 -0.00596 -0.00599 1.62555 A27 1.76389 0.00016 0.00000 -0.02697 -0.02705 1.73684 A28 2.05925 0.00012 0.00000 -0.00242 -0.00242 2.05684 A29 2.09527 -0.00053 0.00000 0.01300 0.01313 2.10840 A30 2.00384 -0.00006 0.00000 -0.00459 -0.00481 1.99904 D1 1.08411 -0.00225 0.00000 0.02429 0.02419 1.10830 D2 -1.58740 -0.00280 0.00000 0.01360 0.01348 -1.57392 D3 3.01426 0.00093 0.00000 0.00683 0.00687 3.02113 D4 0.34275 0.00038 0.00000 -0.00386 -0.00384 0.33891 D5 -0.68557 -0.00005 0.00000 0.02723 0.02727 -0.65830 D6 2.92611 -0.00060 0.00000 0.01654 0.01657 2.94267 D7 0.13078 -0.00009 0.00000 -0.01107 -0.01100 0.11978 D8 -1.95635 -0.00023 0.00000 -0.01061 -0.01052 -1.96687 D9 2.30014 0.00009 0.00000 0.00001 -0.00009 2.30005 D10 -2.04439 0.00003 0.00000 0.00212 0.00214 -2.04225 D11 2.15166 -0.00012 0.00000 0.00258 0.00262 2.15428 D12 0.12497 0.00021 0.00000 0.01320 0.01305 0.13802 D13 2.22065 0.00015 0.00000 0.00148 0.00153 2.22219 D14 0.13352 0.00000 0.00000 0.00194 0.00202 0.13554 D15 -1.89317 0.00033 0.00000 0.01256 0.01244 -1.88073 D16 -1.22534 0.00309 0.00000 -0.00295 -0.00296 -1.22831 D17 -3.10426 -0.00055 0.00000 0.00926 0.00921 -3.09506 D18 0.56271 0.00090 0.00000 -0.00546 -0.00551 0.55720 D19 1.44715 0.00354 0.00000 0.00778 0.00779 1.45495 D20 -0.43177 -0.00010 0.00000 0.02000 0.01996 -0.41180 D21 -3.04798 0.00135 0.00000 0.00528 0.00524 -3.04273 D22 0.16747 -0.00194 0.00000 -0.03478 -0.03479 0.13268 D23 2.27189 -0.00102 0.00000 -0.04567 -0.04563 2.22627 D24 -1.99021 -0.00135 0.00000 -0.04870 -0.04882 -2.03903 D25 2.33454 -0.00094 0.00000 -0.04893 -0.04893 2.28561 D26 -1.84423 -0.00002 0.00000 -0.05983 -0.05976 -1.90399 D27 0.17685 -0.00035 0.00000 -0.06286 -0.06295 0.11390 D28 -1.92324 -0.00119 0.00000 -0.04461 -0.04462 -1.96786 D29 0.18118 -0.00027 0.00000 -0.05551 -0.05545 0.12573 D30 2.20226 -0.00060 0.00000 -0.05854 -0.05864 2.14362 D31 1.07325 -0.00234 0.00000 0.00304 0.00301 1.07626 D32 -1.61107 -0.00191 0.00000 0.00727 0.00725 -1.60382 D33 -0.70177 0.00003 0.00000 0.04053 0.04052 -0.66125 D34 2.89709 0.00045 0.00000 0.04477 0.04476 2.94185 D35 3.00913 -0.00047 0.00000 0.03009 0.03009 3.03922 D36 0.32481 -0.00004 0.00000 0.03432 0.03433 0.35913 D37 -1.21418 0.00304 0.00000 0.01337 0.01341 -1.20078 D38 0.54136 0.00275 0.00000 0.01692 0.01691 0.55827 D39 3.14048 0.00180 0.00000 0.02738 0.02733 -3.11537 D40 1.46978 0.00263 0.00000 0.00932 0.00936 1.47914 D41 -3.05786 0.00235 0.00000 0.01287 0.01286 -3.04500 D42 -0.45874 0.00140 0.00000 0.02332 0.02328 -0.43546 Item Value Threshold Converged? Maximum Force 0.006523 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.088584 0.001800 NO RMS Displacement 0.022712 0.001200 NO Predicted change in Energy=-4.900241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831009 2.252173 1.422090 2 6 0 0.541731 0.938582 1.755195 3 6 0 0.698881 -0.059922 0.810991 4 6 0 -0.866433 0.345206 -0.524976 5 6 0 -1.373029 1.557199 -0.077921 6 6 0 -0.562195 2.680821 -0.070897 7 1 0 0.604506 3.040002 2.116123 8 1 0 -0.178178 0.769111 2.541234 9 1 0 -2.185830 1.525083 0.632120 10 1 0 0.191450 2.761044 -0.833367 11 1 0 -0.929408 3.621617 0.293849 12 1 0 1.670578 2.448609 0.780815 13 1 0 0.436092 -1.073437 1.048686 14 1 0 1.474890 0.050655 0.075926 15 1 0 -0.192653 0.347267 -1.362374 16 1 0 -1.470010 -0.539089 -0.438438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385700 0.000000 3 C 2.395138 1.383194 0.000000 4 C 3.210747 2.744850 2.097414 0.000000 5 C 2.755142 2.722005 2.774538 1.387597 0.000000 6 C 2.086568 2.754752 3.143201 2.398717 1.385651 7 H 1.074085 2.133115 3.364789 4.049814 3.305023 8 H 2.114336 1.079282 2.109566 3.170968 2.984749 9 H 3.202192 3.007469 3.296330 2.114660 1.079738 10 H 2.398973 3.185077 3.304429 2.655276 2.113655 11 H 2.499474 3.390938 4.058632 3.377767 2.144023 12 H 1.074569 2.122238 2.690323 3.544830 3.285663 13 H 3.369729 2.135072 1.073671 2.487073 3.385618 14 H 2.659590 2.116398 1.074588 2.435085 3.225521 15 H 3.525591 3.257025 2.384146 1.074811 2.122980 16 H 4.067849 3.323046 2.548482 1.074138 2.129272 6 7 8 9 10 6 C 0.000000 7 H 2.504647 0.000000 8 H 3.259652 2.439316 0.000000 9 H 2.113328 3.504743 2.871738 0.000000 10 H 1.075071 2.991308 3.936033 3.053967 0.000000 11 H 1.073770 2.451908 3.708353 2.467485 1.807630 12 H 2.400960 1.808122 3.055764 3.968236 2.211564 13 H 4.042832 4.253019 2.449492 3.714877 4.278460 14 H 3.330021 3.722387 3.053941 3.985494 3.133726 15 H 2.692573 4.470596 3.926362 3.055816 2.500740 16 H 3.365566 4.862025 3.501237 2.432960 3.715817 11 12 13 14 15 11 H 0.000000 12 H 2.893615 0.000000 13 H 4.947515 3.741727 0.000000 14 H 4.310442 2.507059 1.813545 0.000000 15 H 3.742626 3.532779 2.868263 2.222023 0.000000 16 H 4.259104 4.502911 2.475942 3.047098 1.808570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187879 1.080243 -0.124147 2 6 0 1.342130 -0.176100 0.439744 3 6 0 0.898410 -1.294379 -0.242744 4 6 0 -1.185245 -1.082427 -0.130473 5 6 0 -1.356742 0.177697 0.424598 6 6 0 -0.884093 1.294518 -0.245731 7 1 0 1.429476 1.955201 0.450082 8 1 0 1.389896 -0.238464 1.516163 9 1 0 -1.441550 0.240596 1.499161 10 1 0 -0.882616 1.271845 -1.320562 11 1 0 -0.986349 2.275206 0.179449 12 1 0 1.323229 1.189652 -1.184528 13 1 0 0.975767 -2.266521 0.206394 14 1 0 0.931850 -1.283136 -1.316752 15 1 0 -1.285002 -1.193109 -1.194906 16 1 0 -1.468728 -1.948587 0.438013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534512 3.8975349 2.4624718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5935303807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000869 0.003638 0.016638 Ang= 1.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724659. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600349809 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376179 0.000258488 0.003083492 2 6 0.002341943 -0.000091235 -0.003777851 3 6 -0.002291735 -0.002027273 0.007077547 4 6 -0.004559371 0.004501619 -0.001852684 5 6 0.004620034 -0.001510584 -0.000861775 6 6 -0.002943121 -0.000140930 -0.000579686 7 1 0.001624162 -0.000734954 0.001410758 8 1 0.004572496 -0.000470827 0.000702068 9 1 -0.000880014 0.001319703 -0.004947868 10 1 -0.001195094 0.001146267 -0.001160244 11 1 -0.001370334 -0.000604147 0.000257439 12 1 -0.000018521 0.000028696 -0.000065995 13 1 0.001345941 -0.000297354 0.000814286 14 1 0.000173951 -0.000861256 -0.000045951 15 1 -0.000552320 -0.000058960 -0.000268601 16 1 0.000508161 -0.000457254 0.000215065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007077547 RMS 0.002203131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005956408 RMS 0.001637254 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19723 0.00038 0.01231 0.01594 0.02032 Eigenvalues --- 0.02324 0.02520 0.02762 0.03025 0.03275 Eigenvalues --- 0.04495 0.05029 0.05420 0.05707 0.05796 Eigenvalues --- 0.06052 0.06437 0.06801 0.06934 0.07445 Eigenvalues --- 0.08083 0.09307 0.09882 0.11716 0.15040 Eigenvalues --- 0.15673 0.19738 0.30198 0.35113 0.36125 Eigenvalues --- 0.38011 0.38162 0.38240 0.38541 0.38702 Eigenvalues --- 0.38796 0.38932 0.38952 0.40727 0.42317 Eigenvalues --- 0.45932 0.605321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60546 -0.52818 -0.23656 -0.22711 0.20892 R13 D20 D17 D35 D3 1 0.20663 0.11517 0.11299 -0.11202 0.10613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.20892 0.00193 -0.19723 2 R2 -0.57704 -0.52818 -0.00185 0.00038 3 R3 0.00419 -0.00217 0.00122 0.01231 4 R4 0.00348 -0.00283 0.00055 0.01594 5 R5 -0.06365 -0.23656 -0.00031 0.02032 6 R6 -0.00001 0.00376 0.00002 0.02324 7 R7 0.57908 0.60546 -0.00013 0.02520 8 R8 -0.00414 0.00086 -0.00011 0.02762 9 R9 -0.00344 0.00317 0.00008 0.03025 10 R10 -0.06571 -0.22711 0.00057 0.03275 11 R11 -0.00344 0.00285 -0.00061 0.04495 12 R12 -0.00415 0.00082 0.00053 0.05029 13 R13 0.06523 0.20663 0.00096 0.05420 14 R14 -0.00001 0.00049 0.00051 0.05707 15 R15 0.00347 -0.00253 -0.00028 0.05796 16 R16 0.00418 -0.00239 -0.00041 0.06052 17 A1 0.10579 0.09183 0.00030 0.06437 18 A2 -0.04149 -0.03618 0.00051 0.06801 19 A3 -0.02493 -0.03432 -0.00113 0.06934 20 A4 0.04453 0.00937 0.00071 0.07445 21 A5 0.01251 0.02990 0.00158 0.08083 22 A6 -0.01921 0.00226 0.00000 0.09307 23 A7 -0.00717 0.00194 -0.00052 0.09882 24 A8 -0.00665 0.00061 0.00015 0.11716 25 A9 0.01401 -0.00168 0.00103 0.15040 26 A10 -0.10795 -0.09660 -0.00125 0.15673 27 A11 0.04183 0.03172 0.00002 0.19738 28 A12 0.02123 0.03693 -0.00131 0.30198 29 A13 -0.04533 -0.00289 0.00341 0.35113 30 A14 -0.01002 -0.01697 -0.00015 0.36125 31 A15 0.01869 -0.01071 -0.00006 0.38011 32 A16 -0.10811 -0.08374 -0.00021 0.38162 33 A17 -0.01066 -0.02188 -0.00013 0.38240 34 A18 -0.04508 -0.02066 0.00002 0.38541 35 A19 0.02301 0.03579 -0.00037 0.38702 36 A20 0.04677 0.04190 -0.00002 0.38796 37 A21 0.01980 -0.00969 0.00008 0.38932 38 A22 0.00773 0.00639 0.00006 0.38952 39 A23 0.00594 0.00640 -0.00182 0.40727 40 A24 -0.01311 -0.01508 0.00046 0.42317 41 A25 0.10775 0.09246 0.00381 0.45932 42 A26 0.01054 0.04323 0.01361 0.60532 43 A27 0.04492 -0.01466 0.000001000.00000 44 A28 -0.01943 -0.03262 0.000001000.00000 45 A29 -0.04685 -0.02960 0.000001000.00000 46 A30 -0.01863 0.00012 0.000001000.00000 47 D1 0.06036 0.04755 0.000001000.00000 48 D2 0.05624 0.04596 0.000001000.00000 49 D3 0.16966 0.10613 0.000001000.00000 50 D4 0.16553 0.10453 0.000001000.00000 51 D5 -0.00979 -0.03163 0.000001000.00000 52 D6 -0.01391 -0.03323 0.000001000.00000 53 D7 0.00459 0.00878 0.000001000.00000 54 D8 0.00066 0.01182 0.000001000.00000 55 D9 0.01117 0.00460 0.000001000.00000 56 D10 -0.00657 0.01092 0.000001000.00000 57 D11 -0.01049 0.01396 0.000001000.00000 58 D12 0.00002 0.00674 0.000001000.00000 59 D13 0.00385 0.00066 0.000001000.00000 60 D14 -0.00008 0.00370 0.000001000.00000 61 D15 0.01043 -0.00353 0.000001000.00000 62 D16 0.05539 0.05716 0.000001000.00000 63 D17 0.16676 0.11299 0.000001000.00000 64 D18 -0.01397 -0.00833 0.000001000.00000 65 D19 0.05421 0.05934 0.000001000.00000 66 D20 0.16558 0.11517 0.000001000.00000 67 D21 -0.01515 -0.00615 0.000001000.00000 68 D22 -0.00656 -0.00970 0.000001000.00000 69 D23 -0.00443 0.00665 0.000001000.00000 70 D24 0.00725 -0.01162 0.000001000.00000 71 D25 -0.01143 -0.00692 0.000001000.00000 72 D26 -0.00930 0.00942 0.000001000.00000 73 D27 0.00238 -0.00884 0.000001000.00000 74 D28 -0.00172 -0.02175 0.000001000.00000 75 D29 0.00041 -0.00540 0.000001000.00000 76 D30 0.01210 -0.02366 0.000001000.00000 77 D31 -0.05617 -0.04788 0.000001000.00000 78 D32 -0.05402 -0.03858 0.000001000.00000 79 D33 0.01282 0.01568 0.000001000.00000 80 D34 0.01498 0.02498 0.000001000.00000 81 D35 -0.16558 -0.11202 0.000001000.00000 82 D36 -0.16343 -0.10272 0.000001000.00000 83 D37 -0.05594 -0.04183 0.000001000.00000 84 D38 0.01268 0.05201 0.000001000.00000 85 D39 -0.16782 -0.07609 0.000001000.00000 86 D40 -0.05317 -0.04558 0.000001000.00000 87 D41 0.01545 0.04826 0.000001000.00000 88 D42 -0.16505 -0.07984 0.000001000.00000 RFO step: Lambda0=1.880845067D-05 Lambda=-2.04736980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09303252 RMS(Int)= 0.00452097 Iteration 2 RMS(Cart)= 0.00516773 RMS(Int)= 0.00095645 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00095630 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61859 0.00021 0.00000 -0.00396 -0.00402 2.61458 R2 3.94304 0.00557 0.00000 0.09007 0.09051 4.03355 R3 2.02973 0.00003 0.00000 -0.00151 -0.00151 2.02822 R4 2.03064 0.00003 0.00000 -0.00095 -0.00095 2.02969 R5 2.61386 -0.00223 0.00000 -0.00618 -0.00637 2.60748 R6 2.03955 -0.00246 0.00000 0.00235 0.00235 2.04190 R7 3.96354 0.00596 0.00000 0.05470 0.05426 4.01780 R8 2.02894 0.00013 0.00000 0.00074 0.00074 2.02968 R9 2.03068 0.00007 0.00000 -0.00281 -0.00281 2.02786 R10 2.62218 -0.00250 0.00000 -0.01363 -0.01362 2.60856 R11 2.03110 -0.00014 0.00000 0.00091 0.00091 2.03201 R12 2.02983 0.00011 0.00000 -0.00317 -0.00317 2.02666 R13 2.61850 -0.00207 0.00000 -0.01360 -0.01336 2.60514 R14 2.04041 -0.00263 0.00000 -0.00191 -0.00191 2.03850 R15 2.03159 0.00007 0.00000 0.00014 0.00014 2.03173 R16 2.02913 0.00003 0.00000 0.00010 0.00010 2.02923 A1 1.80016 0.00053 0.00000 -0.00494 -0.00757 1.79259 A2 2.08974 -0.00132 0.00000 0.00060 0.00007 2.08981 A3 2.07128 0.00051 0.00000 0.02767 0.02740 2.09868 A4 1.74250 0.00277 0.00000 -0.03277 -0.03147 1.71103 A5 1.62795 -0.00184 0.00000 -0.03152 -0.03064 1.59731 A6 2.00016 0.00006 0.00000 0.00738 0.00590 2.00606 A7 2.09036 0.00328 0.00000 0.03103 0.02977 2.12014 A8 2.05237 -0.00174 0.00000 -0.02218 -0.02194 2.03043 A9 2.04833 -0.00131 0.00000 -0.00271 -0.00220 2.04613 A10 1.78296 0.00041 0.00000 -0.00090 -0.00463 1.77834 A11 2.09729 -0.00013 0.00000 -0.01899 -0.01869 2.07860 A12 2.06543 -0.00012 0.00000 0.03036 0.03073 2.09616 A13 1.71195 0.00292 0.00000 0.00990 0.01195 1.72390 A14 1.65425 -0.00226 0.00000 -0.03117 -0.03024 1.62402 A15 2.01012 -0.00032 0.00000 -0.00055 -0.00083 2.00928 A16 1.80901 0.00051 0.00000 -0.02116 -0.02438 1.78463 A17 1.59959 -0.00069 0.00000 0.05404 0.05472 1.65430 A18 1.78138 0.00022 0.00000 -0.04146 -0.03899 1.74239 A19 2.06941 0.00032 0.00000 -0.05621 -0.05582 2.01359 A20 2.08056 -0.00025 0.00000 0.04748 0.04776 2.12831 A21 2.00050 -0.00011 0.00000 0.01232 0.01274 2.01324 A22 2.09010 0.00326 0.00000 0.02393 0.02168 2.11178 A23 2.04960 -0.00148 0.00000 0.00521 0.00561 2.05521 A24 2.05024 -0.00146 0.00000 -0.00781 -0.00766 2.04258 A25 1.80057 0.00025 0.00000 -0.03435 -0.03656 1.76401 A26 1.62555 -0.00054 0.00000 -0.01625 -0.01564 1.60991 A27 1.73684 0.00186 0.00000 0.05489 0.05594 1.79278 A28 2.05684 -0.00005 0.00000 0.01289 0.01244 2.06928 A29 2.10840 -0.00090 0.00000 -0.02121 -0.02022 2.08818 A30 1.99904 0.00016 0.00000 0.00734 0.00720 2.00624 D1 1.10830 -0.00247 0.00000 0.06695 0.06584 1.17414 D2 -1.57392 -0.00263 0.00000 0.05360 0.05346 -1.52045 D3 3.02113 0.00072 0.00000 0.02327 0.02204 3.04317 D4 0.33891 0.00056 0.00000 0.00993 0.00966 0.34858 D5 -0.65830 -0.00077 0.00000 0.09790 0.09796 -0.56034 D6 2.94267 -0.00094 0.00000 0.08455 0.08558 3.02826 D7 0.11978 -0.00041 0.00000 -0.11823 -0.11810 0.00168 D8 -1.96687 -0.00024 0.00000 -0.12011 -0.12030 -2.08716 D9 2.30005 -0.00055 0.00000 -0.13191 -0.13219 2.16786 D10 -2.04225 -0.00026 0.00000 -0.10404 -0.10367 -2.14593 D11 2.15428 -0.00009 0.00000 -0.10592 -0.10587 2.04842 D12 0.13802 -0.00041 0.00000 -0.11772 -0.11776 0.02025 D13 2.22219 -0.00033 0.00000 -0.09987 -0.09991 2.12228 D14 0.13554 -0.00016 0.00000 -0.10175 -0.10211 0.03343 D15 -1.88073 -0.00048 0.00000 -0.11355 -0.11400 -1.99473 D16 -1.22831 0.00368 0.00000 0.06902 0.07051 -1.15779 D17 -3.09506 -0.00011 0.00000 0.06515 0.06645 -3.02860 D18 0.55720 0.00121 0.00000 0.04180 0.04178 0.59898 D19 1.45495 0.00373 0.00000 0.07731 0.07803 1.53298 D20 -0.41180 -0.00006 0.00000 0.07344 0.07397 -0.33783 D21 -3.04273 0.00126 0.00000 0.05008 0.04930 -2.99344 D22 0.13268 -0.00100 0.00000 -0.15450 -0.15378 -0.02110 D23 2.22627 -0.00078 0.00000 -0.20077 -0.20064 2.02562 D24 -2.03903 -0.00104 0.00000 -0.18008 -0.18035 -2.21938 D25 2.28561 0.00001 0.00000 -0.17161 -0.17104 2.11456 D26 -1.90399 0.00023 0.00000 -0.21788 -0.21791 -2.12190 D27 0.11390 -0.00003 0.00000 -0.19720 -0.19762 -0.08372 D28 -1.96786 -0.00029 0.00000 -0.17678 -0.17612 -2.14398 D29 0.12573 -0.00007 0.00000 -0.22306 -0.22299 -0.09726 D30 2.14362 -0.00033 0.00000 -0.20237 -0.20270 1.94092 D31 1.07626 -0.00112 0.00000 0.13678 0.13615 1.21242 D32 -1.60382 -0.00146 0.00000 0.08947 0.08931 -1.51451 D33 -0.66125 -0.00071 0.00000 0.10414 0.10413 -0.55712 D34 2.94185 -0.00105 0.00000 0.05682 0.05729 2.99914 D35 3.03922 -0.00061 0.00000 0.09358 0.09230 3.13152 D36 0.35913 -0.00095 0.00000 0.04627 0.04546 0.40459 D37 -1.20078 0.00235 0.00000 0.00727 0.00832 -1.19245 D38 0.55827 0.00184 0.00000 -0.02755 -0.02748 0.53079 D39 -3.11537 0.00026 0.00000 -0.02706 -0.02631 3.14150 D40 1.47914 0.00268 0.00000 0.05797 0.05820 1.53734 D41 -3.04500 0.00217 0.00000 0.02315 0.02240 -3.02260 D42 -0.43546 0.00060 0.00000 0.02364 0.02356 -0.41190 Item Value Threshold Converged? Maximum Force 0.005956 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.320851 0.001800 NO RMS Displacement 0.094244 0.001200 NO Predicted change in Energy=-1.653815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883938 2.236476 1.387104 2 6 0 0.556195 0.944588 1.758436 3 6 0 0.667500 -0.109232 0.874706 4 6 0 -0.818153 0.370563 -0.568571 5 6 0 -1.351735 1.538747 -0.062501 6 6 0 -0.620319 2.707255 -0.052171 7 1 0 0.701612 3.047900 2.065552 8 1 0 -0.160701 0.843659 2.560564 9 1 0 -2.153009 1.455564 0.654922 10 1 0 0.109450 2.863732 -0.826051 11 1 0 -1.056877 3.603599 0.346674 12 1 0 1.664708 2.411891 0.670693 13 1 0 0.304937 -1.076917 1.167517 14 1 0 1.454559 -0.119131 0.145336 15 1 0 -0.120571 0.495144 -1.377344 16 1 0 -1.370133 -0.548915 -0.575812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383574 0.000000 3 C 2.410756 1.379821 0.000000 4 C 3.194278 2.762843 2.126127 0.000000 5 C 2.754345 2.703523 2.769748 1.380388 0.000000 6 C 2.134463 2.787379 3.232673 2.401237 1.378582 7 H 1.073286 2.130584 3.374427 4.051719 3.319998 8 H 2.099575 1.080526 2.106190 3.232266 2.963474 9 H 3.220087 2.969618 3.232980 2.110925 1.078728 10 H 2.427207 3.249964 3.470232 2.672571 2.115102 11 H 2.591965 3.415467 4.127639 3.368558 2.125553 12 H 1.074066 2.136578 2.718843 3.444908 3.224730 13 H 3.370762 2.121037 1.074060 2.523991 3.331547 14 H 2.723322 2.130879 1.073098 2.432012 3.266044 15 H 3.418106 3.239310 2.461311 1.075293 2.081751 16 H 4.085619 3.374908 2.539541 1.072461 2.149921 6 7 8 9 10 6 C 0.000000 7 H 2.519581 0.000000 8 H 3.242009 2.418119 0.000000 9 H 2.101393 3.560095 2.824038 0.000000 10 H 1.075146 2.957353 3.952573 3.048761 0.000000 11 H 1.073821 2.521037 3.649891 2.431168 1.811907 12 H 2.414771 1.810440 3.059915 3.935705 2.205272 13 H 4.082119 4.240039 2.417852 3.566190 4.420548 14 H 3.511778 3.779450 3.060940 3.969117 3.413266 15 H 2.626646 4.364182 3.953503 3.030399 2.442754 16 H 3.382169 4.919960 3.638522 2.479019 3.727995 11 12 13 14 15 11 H 0.000000 12 H 2.988675 0.000000 13 H 4.943233 3.777247 0.000000 14 H 4.495172 2.593499 1.812136 0.000000 15 H 3.675786 3.324995 3.021382 2.275285 0.000000 16 H 4.265264 4.419322 2.474639 2.946804 1.814915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892960 1.327319 -0.191537 2 6 0 1.352364 0.173374 0.418083 3 6 0 1.220174 -1.061115 -0.183969 4 6 0 -0.889731 -1.323229 -0.187299 5 6 0 -1.328686 -0.173880 0.438628 6 6 0 -1.223968 1.054614 -0.178077 7 1 0 0.927487 2.259666 0.339010 8 1 0 1.415032 0.193372 1.496605 9 1 0 -1.384349 -0.178487 1.515910 10 1 0 -1.278702 1.097502 -1.250972 11 1 0 -1.572508 1.934784 0.328789 12 1 0 0.903607 1.414721 -1.261987 13 1 0 1.493833 -1.942294 0.365795 14 1 0 1.290391 -1.149750 -1.251092 15 1 0 -0.977992 -1.326659 -1.258959 16 1 0 -0.955477 -2.285353 0.281923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350903 3.8532203 2.4325294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0117235572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992131 -0.000613 -0.005327 -0.125087 Ang= -14.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600200223 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003172384 -0.000058530 0.003006342 2 6 0.003011671 0.007594920 0.000208117 3 6 -0.005900706 -0.002514569 -0.000802822 4 6 0.003399347 0.004279493 -0.002716778 5 6 -0.006249944 -0.000534444 -0.000141810 6 6 -0.002163885 -0.001975771 -0.002326894 7 1 0.002039856 -0.000374240 0.001469724 8 1 0.005196275 -0.001564271 0.000317662 9 1 -0.002093354 0.000912353 -0.004401814 10 1 -0.001247397 0.000903411 -0.000498037 11 1 0.002054908 -0.000262371 0.002726977 12 1 0.001605540 -0.001878331 0.001579152 13 1 0.002346441 -0.000671314 0.000289789 14 1 0.001173956 0.000667119 0.000287211 15 1 0.001626802 -0.005368258 -0.000398270 16 1 -0.001627128 0.000844800 0.001401452 ------------------------------------------------------------------- Cartesian Forces: Max 0.007594920 RMS 0.002687740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005547821 RMS 0.001911920 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19741 0.00200 0.01295 0.01690 0.02036 Eigenvalues --- 0.02321 0.02551 0.02772 0.03031 0.03297 Eigenvalues --- 0.04496 0.05074 0.05504 0.05723 0.05909 Eigenvalues --- 0.06060 0.06450 0.06930 0.06980 0.07455 Eigenvalues --- 0.08096 0.09312 0.09949 0.11927 0.15092 Eigenvalues --- 0.15743 0.20108 0.30326 0.35149 0.36131 Eigenvalues --- 0.38011 0.38166 0.38242 0.38545 0.38704 Eigenvalues --- 0.38796 0.38933 0.38954 0.40787 0.42373 Eigenvalues --- 0.46042 0.607101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60358 -0.52864 -0.23662 -0.22691 0.21162 R13 D35 D20 D17 D3 1 0.20431 -0.11664 0.11316 0.11035 0.10688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06600 0.21162 -0.00271 -0.19741 2 R2 -0.57838 -0.52864 -0.00026 0.00200 3 R3 0.00416 -0.00215 -0.00089 0.01295 4 R4 0.00345 -0.00279 -0.00227 0.01690 5 R5 -0.06479 -0.23662 0.00032 0.02036 6 R6 0.00001 0.00367 0.00036 0.02321 7 R7 0.57782 0.60358 -0.00188 0.02551 8 R8 -0.00417 0.00085 0.00033 0.02772 9 R9 -0.00346 0.00326 -0.00013 0.03031 10 R10 -0.06503 -0.22691 -0.00131 0.03297 11 R11 -0.00346 0.00284 -0.00058 0.04496 12 R12 -0.00418 0.00089 -0.00326 0.05074 13 R13 0.06374 0.20431 -0.00256 0.05504 14 R14 0.00000 0.00042 -0.00086 0.05723 15 R15 0.00345 -0.00253 0.00417 0.05909 16 R16 0.00416 -0.00239 -0.00095 0.06060 17 A1 0.10969 0.09830 0.00067 0.06450 18 A2 -0.03974 -0.03612 -0.00381 0.06930 19 A3 -0.01799 -0.02906 0.00233 0.06980 20 A4 0.04487 0.00942 0.00129 0.07455 21 A5 0.00670 0.02483 0.00186 0.08096 22 A6 -0.01514 0.00575 -0.00135 0.09312 23 A7 0.00115 0.00960 0.00093 0.09949 24 A8 -0.01020 -0.00204 -0.00093 0.11927 25 A9 0.00919 -0.00614 -0.00374 0.15092 26 A10 -0.10767 -0.09772 -0.00281 0.15743 27 A11 0.04025 0.03167 -0.00713 0.20108 28 A12 0.01996 0.03459 0.00268 0.30326 29 A13 -0.04723 -0.00449 0.00323 0.35149 30 A14 -0.00779 -0.01266 -0.00057 0.36131 31 A15 0.01705 -0.01171 0.00013 0.38011 32 A16 -0.10870 -0.08612 0.00115 0.38166 33 A17 -0.01381 -0.02566 0.00004 0.38242 34 A18 -0.04216 -0.01548 0.00039 0.38545 35 A19 0.02346 0.03814 0.00087 0.38704 36 A20 0.04469 0.03920 -0.00009 0.38796 37 A21 0.02049 -0.01008 -0.00031 0.38933 38 A22 -0.00111 -0.00199 0.00075 0.38954 39 A23 0.01094 0.01119 0.00386 0.40787 40 A24 -0.01010 -0.01219 0.00037 0.42373 41 A25 0.10590 0.08994 0.00469 0.46042 42 A26 0.01171 0.04517 0.01031 0.60710 43 A27 0.04577 -0.01549 0.000001000.00000 44 A28 -0.02005 -0.03265 0.000001000.00000 45 A29 -0.04518 -0.02774 0.000001000.00000 46 A30 -0.01951 -0.00137 0.000001000.00000 47 D1 0.05647 0.04467 0.000001000.00000 48 D2 0.05391 0.04291 0.000001000.00000 49 D3 0.16815 0.10688 0.000001000.00000 50 D4 0.16558 0.10513 0.000001000.00000 51 D5 -0.01465 -0.03750 0.000001000.00000 52 D6 -0.01721 -0.03926 0.000001000.00000 53 D7 -0.00230 0.00507 0.000001000.00000 54 D8 -0.00110 0.01347 0.000001000.00000 55 D9 0.00887 0.00506 0.000001000.00000 56 D10 -0.01044 0.00943 0.000001000.00000 57 D11 -0.00924 0.01783 0.000001000.00000 58 D12 0.00073 0.00942 0.000001000.00000 59 D13 -0.00054 -0.00151 0.000001000.00000 60 D14 0.00066 0.00690 0.000001000.00000 61 D15 0.01063 -0.00152 0.000001000.00000 62 D16 0.05639 0.05406 0.000001000.00000 63 D17 0.16746 0.11035 0.000001000.00000 64 D18 -0.01428 -0.01147 0.000001000.00000 65 D19 0.05424 0.05687 0.000001000.00000 66 D20 0.16532 0.11316 0.000001000.00000 67 D21 -0.01643 -0.00866 0.000001000.00000 68 D22 -0.00074 -0.00268 0.000001000.00000 69 D23 -0.00262 0.01200 0.000001000.00000 70 D24 0.00760 -0.00726 0.000001000.00000 71 D25 -0.00812 -0.00125 0.000001000.00000 72 D26 -0.01000 0.01343 0.000001000.00000 73 D27 0.00023 -0.00584 0.000001000.00000 74 D28 0.00139 -0.01632 0.000001000.00000 75 D29 -0.00049 -0.00163 0.000001000.00000 76 D30 0.00973 -0.02090 0.000001000.00000 77 D31 -0.05558 -0.05109 0.000001000.00000 78 D32 -0.05259 -0.04034 0.000001000.00000 79 D33 0.01021 0.01179 0.000001000.00000 80 D34 0.01321 0.02254 0.000001000.00000 81 D35 -0.16911 -0.11664 0.000001000.00000 82 D36 -0.16611 -0.10589 0.000001000.00000 83 D37 -0.05680 -0.04400 0.000001000.00000 84 D38 0.01279 0.05202 0.000001000.00000 85 D39 -0.16649 -0.07489 0.000001000.00000 86 D40 -0.05501 -0.04938 0.000001000.00000 87 D41 0.01457 0.04664 0.000001000.00000 88 D42 -0.16470 -0.08027 0.000001000.00000 RFO step: Lambda0=3.714226440D-05 Lambda=-2.25426678D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02713536 RMS(Int)= 0.00073446 Iteration 2 RMS(Cart)= 0.00071583 RMS(Int)= 0.00033496 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61458 -0.00450 0.00000 -0.00458 -0.00480 2.60978 R2 4.03355 0.00555 0.00000 -0.05053 -0.05043 3.98312 R3 2.02822 0.00030 0.00000 0.00092 0.00092 2.02913 R4 2.02969 -0.00019 0.00000 0.00125 0.00125 2.03094 R5 2.60748 0.00309 0.00000 0.01371 0.01338 2.62086 R6 2.04190 -0.00307 0.00000 -0.00329 -0.00329 2.03861 R7 4.01780 0.00291 0.00000 -0.03424 -0.03434 3.98346 R8 2.02968 -0.00011 0.00000 0.00025 0.00025 2.02993 R9 2.02786 0.00066 0.00000 0.00267 0.00267 2.03054 R10 2.60856 0.00217 0.00000 0.00716 0.00745 2.61601 R11 2.03201 0.00073 0.00000 -0.00040 -0.00040 2.03161 R12 2.02666 0.00010 0.00000 0.00228 0.00228 2.02894 R13 2.60514 0.00128 0.00000 0.01420 0.01446 2.61961 R14 2.03850 -0.00144 0.00000 0.00161 0.00161 2.04011 R15 2.03173 -0.00036 0.00000 -0.00229 -0.00229 2.02944 R16 2.02923 -0.00004 0.00000 -0.00031 -0.00031 2.02892 A1 1.79259 -0.00071 0.00000 -0.00869 -0.00870 1.78389 A2 2.08981 -0.00024 0.00000 0.00602 0.00538 2.09519 A3 2.09868 -0.00125 0.00000 -0.03704 -0.03732 2.06136 A4 1.71103 0.00348 0.00000 0.02381 0.02386 1.73489 A5 1.59731 0.00007 0.00000 0.05648 0.05674 1.65406 A6 2.00606 0.00027 0.00000 -0.00004 -0.00183 2.00423 A7 2.12014 0.00087 0.00000 -0.01007 -0.00978 2.11036 A8 2.03043 0.00080 0.00000 0.01705 0.01682 2.04725 A9 2.04613 -0.00146 0.00000 -0.00851 -0.00861 2.03752 A10 1.77834 0.00282 0.00000 0.01487 0.01458 1.79292 A11 2.07860 -0.00013 0.00000 -0.00850 -0.00900 2.06960 A12 2.09616 -0.00109 0.00000 -0.00529 -0.00522 2.09094 A13 1.72390 0.00146 0.00000 0.02146 0.02178 1.74567 A14 1.62402 -0.00189 0.00000 -0.00276 -0.00275 1.62127 A15 2.00928 0.00004 0.00000 -0.00194 -0.00211 2.00717 A16 1.78463 0.00034 0.00000 0.01425 0.01495 1.79958 A17 1.65430 -0.00382 0.00000 -0.04128 -0.04155 1.61276 A18 1.74239 0.00230 0.00000 0.00803 0.00792 1.75031 A19 2.01359 0.00431 0.00000 0.04447 0.04439 2.05798 A20 2.12831 -0.00295 0.00000 -0.02277 -0.02278 2.10554 A21 2.01324 -0.00078 0.00000 -0.01247 -0.01251 2.00072 A22 2.11178 -0.00208 0.00000 -0.03441 -0.03468 2.07709 A23 2.05521 0.00043 0.00000 0.00188 0.00201 2.05722 A24 2.04258 0.00125 0.00000 0.02265 0.02248 2.06505 A25 1.76401 0.00357 0.00000 0.04536 0.04581 1.80982 A26 1.60991 -0.00176 0.00000 -0.01087 -0.01085 1.59906 A27 1.79278 -0.00211 0.00000 -0.03962 -0.04026 1.75252 A28 2.06928 -0.00050 0.00000 -0.00444 -0.00468 2.06460 A29 2.08818 0.00039 0.00000 0.00946 0.01006 2.09825 A30 2.00624 0.00014 0.00000 -0.00395 -0.00440 2.00184 D1 1.17414 -0.00292 0.00000 -0.00452 -0.00471 1.16943 D2 -1.52045 -0.00305 0.00000 0.00103 0.00101 -1.51944 D3 3.04317 0.00077 0.00000 0.02127 0.02093 3.06409 D4 0.34858 0.00064 0.00000 0.02682 0.02664 0.37522 D5 -0.56034 -0.00216 0.00000 -0.05494 -0.05468 -0.61502 D6 3.02826 -0.00228 0.00000 -0.04939 -0.04897 2.97929 D7 0.00168 0.00005 0.00000 -0.01174 -0.01201 -0.01033 D8 -2.08716 0.00044 0.00000 -0.01157 -0.01172 -2.09888 D9 2.16786 0.00111 0.00000 0.00159 0.00096 2.16882 D10 -2.14593 -0.00072 0.00000 -0.02405 -0.02365 -2.16958 D11 2.04842 -0.00033 0.00000 -0.02388 -0.02336 2.02505 D12 0.02025 0.00033 0.00000 -0.01071 -0.01069 0.00957 D13 2.12228 -0.00134 0.00000 -0.03585 -0.03618 2.08610 D14 0.03343 -0.00095 0.00000 -0.03568 -0.03589 -0.00246 D15 -1.99473 -0.00029 0.00000 -0.02251 -0.02322 -2.01794 D16 -1.15779 0.00199 0.00000 0.00986 0.01010 -1.14769 D17 -3.02860 -0.00155 0.00000 -0.02240 -0.02211 -3.05072 D18 0.59898 0.00114 0.00000 0.01420 0.01423 0.61320 D19 1.53298 0.00267 0.00000 0.01046 0.01061 1.54359 D20 -0.33783 -0.00087 0.00000 -0.02180 -0.02160 -0.35943 D21 -2.99344 0.00182 0.00000 0.01480 0.01474 -2.97870 D22 -0.02110 -0.00246 0.00000 -0.02210 -0.02179 -0.04289 D23 2.02562 0.00101 0.00000 0.01539 0.01536 2.04099 D24 -2.21938 -0.00028 0.00000 -0.00577 -0.00575 -2.22513 D25 2.11456 -0.00120 0.00000 -0.01905 -0.01868 2.09589 D26 -2.12190 0.00227 0.00000 0.01844 0.01848 -2.10343 D27 -0.08372 0.00098 0.00000 -0.00271 -0.00264 -0.08636 D28 -2.14398 -0.00134 0.00000 -0.01868 -0.01840 -2.16238 D29 -0.09726 0.00213 0.00000 0.01881 0.01876 -0.07851 D30 1.94092 0.00084 0.00000 -0.00235 -0.00236 1.93856 D31 1.21242 -0.00345 0.00000 -0.03704 -0.03682 1.17560 D32 -1.51451 -0.00269 0.00000 -0.01621 -0.01639 -1.53090 D33 -0.55712 -0.00060 0.00000 -0.01114 -0.01104 -0.56817 D34 2.99914 0.00016 0.00000 0.00969 0.00939 3.00853 D35 3.13152 -0.00164 0.00000 -0.02674 -0.02649 3.10503 D36 0.40459 -0.00088 0.00000 -0.00591 -0.00606 0.39853 D37 -1.19245 0.00267 0.00000 0.03855 0.03831 -1.15414 D38 0.53079 0.00254 0.00000 0.05090 0.05080 0.58160 D39 3.14150 0.00264 0.00000 0.05187 0.05146 -3.09023 D40 1.53734 0.00174 0.00000 0.01327 0.01306 1.55040 D41 -3.02260 0.00161 0.00000 0.02562 0.02556 -2.99704 D42 -0.41190 0.00170 0.00000 0.02658 0.02621 -0.38568 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.101164 0.001800 NO RMS Displacement 0.027108 0.001200 NO Predicted change in Energy=-1.160495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880861 2.250352 1.372863 2 6 0 0.554530 0.964245 1.755863 3 6 0 0.653761 -0.092061 0.862633 4 6 0 -0.816605 0.374820 -0.573866 5 6 0 -1.385822 1.533998 -0.075197 6 6 0 -0.625451 2.692343 -0.033690 7 1 0 0.731461 3.068005 2.052649 8 1 0 -0.152638 0.852724 2.562867 9 1 0 -2.206543 1.434977 0.619141 10 1 0 0.101689 2.851930 -0.807728 11 1 0 -1.031426 3.590292 0.392467 12 1 0 1.691675 2.381932 0.679825 13 1 0 0.310617 -1.061487 1.173048 14 1 0 1.441900 -0.101648 0.132342 15 1 0 -0.086147 0.469370 -1.356994 16 1 0 -1.370463 -0.544870 -0.587167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381034 0.000000 3 C 2.408072 1.386899 0.000000 4 C 3.191985 2.766780 2.107957 0.000000 5 C 2.783504 2.728070 2.771911 1.384331 0.000000 6 C 2.107777 2.753395 3.192598 2.387309 1.386236 7 H 1.073771 2.131946 3.377602 4.067965 3.371023 8 H 2.106560 1.078786 2.105634 3.241657 2.990695 9 H 3.281005 3.022788 3.251534 2.116394 1.079579 10 H 2.392485 3.215653 3.429573 2.652175 2.118074 11 H 2.532480 3.357117 4.076841 3.364403 2.138376 12 H 1.074725 2.112059 2.689112 3.448436 3.280250 13 H 3.366509 2.121970 1.074194 2.526918 3.342538 14 H 2.717639 2.135268 1.074513 2.413834 3.273289 15 H 3.399871 3.216403 2.406119 1.075081 2.113194 16 H 4.089431 3.387155 2.530699 1.073669 2.141037 6 7 8 9 10 6 C 0.000000 7 H 2.516971 0.000000 8 H 3.217120 2.439145 0.000000 9 H 2.122971 3.654257 2.887147 0.000000 10 H 1.073935 2.936845 3.927139 3.061314 0.000000 11 H 1.073656 2.477248 3.602386 2.465292 1.808203 12 H 2.444286 1.810346 3.047264 4.012046 2.227503 13 H 4.052614 4.243055 2.410478 3.588209 4.391123 14 H 3.479640 3.773460 3.059547 3.988649 3.376909 15 H 2.642648 4.364293 3.939123 3.055091 2.452257 16 H 3.367629 4.943640 3.655008 2.464549 3.708656 11 12 13 14 15 11 H 0.000000 12 H 2.992990 0.000000 13 H 4.904022 3.742689 0.000000 14 H 4.451452 2.555444 1.812225 0.000000 15 H 3.700584 3.311673 2.983632 2.208871 0.000000 16 H 4.263120 4.421327 2.488229 2.936584 1.808530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092146 1.171356 -0.193394 2 6 0 1.358010 -0.031807 0.430279 3 6 0 1.019213 -1.235493 -0.169594 4 6 0 -1.087152 -1.160880 -0.203320 5 6 0 -1.369257 0.034139 0.435991 6 6 0 -1.014890 1.225205 -0.178369 7 1 0 1.294859 2.096000 0.313484 8 1 0 1.422362 -0.027292 1.507134 9 1 0 -1.464377 0.021039 1.511292 10 1 0 -1.051604 1.275550 -1.250494 11 1 0 -1.181522 2.161133 0.320640 12 1 0 1.175059 1.215901 -1.263990 13 1 0 1.165191 -2.144489 0.383859 14 1 0 1.086927 -1.337880 -1.237072 15 1 0 -1.115605 -1.175718 -1.277921 16 1 0 -1.319716 -2.099364 0.263507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5495677 3.8613530 2.4431589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1507216105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996719 0.000722 0.004925 0.080781 Ang= 9.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601094474 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326237 -0.000350302 0.003403794 2 6 0.000933603 -0.003111591 -0.004076389 3 6 -0.002595244 0.000349563 0.006230413 4 6 -0.002682557 0.000080140 0.000368930 5 6 0.005900249 0.000801166 -0.002332645 6 6 -0.003978618 -0.000333655 0.000993023 7 1 0.000765306 -0.000491603 0.000844728 8 1 0.003901712 -0.000344752 0.001001976 9 1 -0.000372302 0.001830817 -0.004831516 10 1 -0.001127114 0.000805077 -0.001399003 11 1 -0.000445658 -0.000129460 0.000358362 12 1 -0.000805015 0.001358011 -0.001062240 13 1 0.001407791 -0.000796367 -0.000686014 14 1 0.000638059 0.000649476 0.001169496 15 1 -0.001230456 -0.000537823 -0.000780724 16 1 -0.000635992 0.000221304 0.000797810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230413 RMS 0.002097468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004304049 RMS 0.001495990 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19820 0.00344 0.01111 0.01561 0.02028 Eigenvalues --- 0.02364 0.02509 0.02772 0.03144 0.03375 Eigenvalues --- 0.04515 0.05197 0.05634 0.05732 0.05882 Eigenvalues --- 0.06133 0.06441 0.06811 0.07270 0.07820 Eigenvalues --- 0.08124 0.09264 0.09910 0.11846 0.15328 Eigenvalues --- 0.15712 0.20243 0.30333 0.35090 0.36143 Eigenvalues --- 0.38011 0.38176 0.38241 0.38543 0.38714 Eigenvalues --- 0.38796 0.38935 0.38956 0.41002 0.42383 Eigenvalues --- 0.45954 0.610681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59842 -0.53442 -0.23686 -0.22543 0.21120 R13 D35 D20 D3 D17 1 0.20507 -0.11801 0.10980 0.10783 0.10768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06477 0.21120 0.00129 -0.19820 2 R2 -0.57810 -0.53442 0.00057 0.00344 3 R3 0.00417 -0.00206 -0.00092 0.01111 4 R4 0.00346 -0.00247 -0.00059 0.01561 5 R5 -0.06509 -0.23686 0.00021 0.02028 6 R6 0.00000 0.00332 0.00085 0.02364 7 R7 0.57814 0.59842 -0.00008 0.02509 8 R8 -0.00416 0.00094 0.00001 0.02772 9 R9 -0.00346 0.00330 0.00112 0.03144 10 R10 -0.06453 -0.22543 0.00084 0.03375 11 R11 -0.00346 0.00257 0.00026 0.04515 12 R12 -0.00417 0.00119 0.00038 0.05197 13 R13 0.06486 0.20507 -0.00056 0.05634 14 R14 0.00000 -0.00019 0.00062 0.05732 15 R15 0.00346 -0.00249 -0.00018 0.05882 16 R16 0.00416 -0.00232 -0.00075 0.06133 17 A1 0.10810 0.09627 0.00028 0.06441 18 A2 -0.04327 -0.03872 -0.00062 0.06811 19 A3 -0.02311 -0.03690 -0.00072 0.07270 20 A4 0.04533 0.01299 -0.00197 0.07820 21 A5 0.01033 0.03318 -0.00066 0.08124 22 A6 -0.01978 0.00148 -0.00035 0.09264 23 A7 0.00089 0.00924 -0.00087 0.09910 24 A8 -0.01044 -0.00145 0.00069 0.11846 25 A9 0.00959 -0.00668 0.00178 0.15328 26 A10 -0.10788 -0.09540 0.00129 0.15712 27 A11 0.04298 0.03240 0.00121 0.20243 28 A12 0.02201 0.03504 -0.00143 0.30333 29 A13 -0.04661 -0.00111 0.00272 0.35090 30 A14 -0.00934 -0.01430 0.00083 0.36143 31 A15 0.01859 -0.01091 0.00003 0.38011 32 A16 -0.10724 -0.08110 -0.00053 0.38176 33 A17 -0.01147 -0.02794 -0.00005 0.38241 34 A18 -0.04392 -0.01666 0.00004 0.38543 35 A19 0.02076 0.03956 -0.00054 0.38714 36 A20 0.04519 0.03720 -0.00001 0.38796 37 A21 0.01866 -0.01257 0.00037 0.38935 38 A22 -0.00089 -0.00365 -0.00025 0.38956 39 A23 0.01053 0.01022 -0.00267 0.41002 40 A24 -0.00969 -0.01066 -0.00128 0.42383 41 A25 0.10742 0.09441 0.00396 0.45954 42 A26 0.01162 0.04475 0.01188 0.61068 43 A27 0.04398 -0.01966 0.000001000.00000 44 A28 -0.02097 -0.03458 0.000001000.00000 45 A29 -0.04532 -0.02557 0.000001000.00000 46 A30 -0.01831 -0.00134 0.000001000.00000 47 D1 0.05632 0.04248 0.000001000.00000 48 D2 0.05384 0.04161 0.000001000.00000 49 D3 0.16760 0.10783 0.000001000.00000 50 D4 0.16512 0.10696 0.000001000.00000 51 D5 -0.01226 -0.04145 0.000001000.00000 52 D6 -0.01475 -0.04232 0.000001000.00000 53 D7 -0.00248 0.00310 0.000001000.00000 54 D8 -0.00245 0.00974 0.000001000.00000 55 D9 0.00855 0.00374 0.000001000.00000 56 D10 -0.00970 0.00701 0.000001000.00000 57 D11 -0.00967 0.01365 0.000001000.00000 58 D12 0.00133 0.00765 0.000001000.00000 59 D13 0.00041 -0.00426 0.000001000.00000 60 D14 0.00044 0.00238 0.000001000.00000 61 D15 0.01144 -0.00362 0.000001000.00000 62 D16 0.05805 0.05775 0.000001000.00000 63 D17 0.16696 0.10768 0.000001000.00000 64 D18 -0.01329 -0.00730 0.000001000.00000 65 D19 0.05557 0.05987 0.000001000.00000 66 D20 0.16449 0.10980 0.000001000.00000 67 D21 -0.01577 -0.00518 0.000001000.00000 68 D22 -0.00007 -0.00378 0.000001000.00000 69 D23 -0.00101 0.01478 0.000001000.00000 70 D24 0.00973 -0.00650 0.000001000.00000 71 D25 -0.00936 -0.00281 0.000001000.00000 72 D26 -0.01029 0.01575 0.000001000.00000 73 D27 0.00044 -0.00553 0.000001000.00000 74 D28 0.00099 -0.01731 0.000001000.00000 75 D29 0.00006 0.00125 0.000001000.00000 76 D30 0.01079 -0.02004 0.000001000.00000 77 D31 -0.05660 -0.05625 0.000001000.00000 78 D32 -0.05410 -0.04360 0.000001000.00000 79 D33 0.01213 0.01057 0.000001000.00000 80 D34 0.01463 0.02322 0.000001000.00000 81 D35 -0.16759 -0.11801 0.000001000.00000 82 D36 -0.16509 -0.10535 0.000001000.00000 83 D37 -0.05729 -0.03790 0.000001000.00000 84 D38 0.01239 0.05881 0.000001000.00000 85 D39 -0.16753 -0.06856 0.000001000.00000 86 D40 -0.05476 -0.04542 0.000001000.00000 87 D41 0.01492 0.05129 0.000001000.00000 88 D42 -0.16500 -0.07607 0.000001000.00000 RFO step: Lambda0=8.359783610D-06 Lambda=-7.26415733D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985331 RMS(Int)= 0.00022037 Iteration 2 RMS(Cart)= 0.00025189 RMS(Int)= 0.00006764 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00119 0.00000 0.00798 0.00805 2.61782 R2 3.98312 0.00413 0.00000 -0.01741 -0.01739 3.96573 R3 2.02913 0.00005 0.00000 0.00028 0.00028 2.02941 R4 2.03094 0.00024 0.00000 0.00049 0.00049 2.03142 R5 2.62086 -0.00336 0.00000 -0.00564 -0.00565 2.61521 R6 2.03861 -0.00177 0.00000 -0.00031 -0.00031 2.03830 R7 3.98346 0.00430 0.00000 -0.02256 -0.02258 3.96088 R8 2.02993 0.00007 0.00000 -0.00005 -0.00005 2.02989 R9 2.03054 -0.00033 0.00000 -0.00018 -0.00018 2.03036 R10 2.61601 -0.00109 0.00000 0.00354 0.00355 2.61955 R11 2.03161 -0.00031 0.00000 0.00000 0.00000 2.03161 R12 2.02894 0.00013 0.00000 0.00066 0.00066 2.02960 R13 2.61961 -0.00242 0.00000 -0.00629 -0.00634 2.61327 R14 2.04011 -0.00299 0.00000 -0.00113 -0.00113 2.03898 R15 2.02944 0.00036 0.00000 0.00141 0.00141 2.03085 R16 2.02892 0.00020 0.00000 0.00050 0.00050 2.02942 A1 1.78389 0.00082 0.00000 0.01639 0.01638 1.80027 A2 2.09519 -0.00106 0.00000 -0.00175 -0.00182 2.09337 A3 2.06136 0.00117 0.00000 0.00778 0.00789 2.06925 A4 1.73489 0.00184 0.00000 0.00139 0.00142 1.73631 A5 1.65406 -0.00273 0.00000 -0.02223 -0.02231 1.63174 A6 2.00423 -0.00011 0.00000 -0.00451 -0.00456 1.99967 A7 2.11036 0.00298 0.00000 -0.00643 -0.00653 2.10383 A8 2.04725 -0.00189 0.00000 -0.00166 -0.00159 2.04566 A9 2.03752 -0.00085 0.00000 0.00746 0.00747 2.04499 A10 1.79292 0.00034 0.00000 0.00529 0.00509 1.79801 A11 2.06960 0.00010 0.00000 0.01161 0.01168 2.08129 A12 2.09094 -0.00047 0.00000 -0.01508 -0.01517 2.07576 A13 1.74567 0.00197 0.00000 -0.00788 -0.00785 1.73782 A14 1.62127 -0.00123 0.00000 0.01496 0.01515 1.63642 A15 2.00717 -0.00020 0.00000 -0.00329 -0.00330 2.00387 A16 1.79958 0.00016 0.00000 0.00520 0.00501 1.80459 A17 1.61276 -0.00013 0.00000 0.00835 0.00838 1.62114 A18 1.75031 0.00072 0.00000 0.01107 0.01123 1.76154 A19 2.05798 -0.00047 0.00000 -0.00155 -0.00159 2.05639 A20 2.10554 0.00003 0.00000 -0.00838 -0.00849 2.09705 A21 2.00072 0.00004 0.00000 -0.00237 -0.00253 1.99820 A22 2.07709 0.00419 0.00000 0.01588 0.01581 2.09290 A23 2.05722 -0.00160 0.00000 -0.00274 -0.00272 2.05451 A24 2.06505 -0.00234 0.00000 -0.00987 -0.00988 2.05517 A25 1.80982 -0.00053 0.00000 -0.00889 -0.00906 1.80075 A26 1.59906 -0.00020 0.00000 0.01589 0.01594 1.61500 A27 1.75252 0.00171 0.00000 -0.00475 -0.00468 1.74785 A28 2.06460 -0.00015 0.00000 0.00064 0.00068 2.06528 A29 2.09825 -0.00031 0.00000 0.00185 0.00184 2.10009 A30 2.00184 -0.00002 0.00000 -0.00318 -0.00318 1.99866 D1 1.16943 -0.00210 0.00000 -0.02122 -0.02131 1.14812 D2 -1.51944 -0.00242 0.00000 -0.02167 -0.02174 -1.54118 D3 3.06409 0.00027 0.00000 -0.00906 -0.00909 3.05500 D4 0.37522 -0.00004 0.00000 -0.00950 -0.00952 0.36570 D5 -0.61502 0.00025 0.00000 -0.00728 -0.00734 -0.62235 D6 2.97929 -0.00007 0.00000 -0.00773 -0.00776 2.97153 D7 -0.01033 -0.00046 0.00000 0.01727 0.01729 0.00697 D8 -2.09888 -0.00015 0.00000 0.01342 0.01349 -2.08539 D9 2.16882 -0.00029 0.00000 0.01379 0.01386 2.18268 D10 -2.16958 -0.00028 0.00000 0.01301 0.01297 -2.15661 D11 2.02505 0.00003 0.00000 0.00916 0.00916 2.03422 D12 0.00957 -0.00011 0.00000 0.00953 0.00954 0.01910 D13 2.08610 0.00013 0.00000 0.02242 0.02233 2.10842 D14 -0.00246 0.00044 0.00000 0.01857 0.01852 0.01606 D15 -2.01794 0.00030 0.00000 0.01894 0.01890 -1.99905 D16 -1.14769 0.00290 0.00000 0.00068 0.00069 -1.14700 D17 -3.05072 0.00024 0.00000 0.00185 0.00187 -3.04885 D18 0.61320 0.00148 0.00000 0.01685 0.01676 0.62996 D19 1.54359 0.00295 0.00000 -0.00111 -0.00112 1.54247 D20 -0.35943 0.00029 0.00000 0.00006 0.00005 -0.35938 D21 -2.97870 0.00153 0.00000 0.01506 0.01494 -2.96375 D22 -0.04289 0.00037 0.00000 0.03708 0.03704 -0.00585 D23 2.04099 -0.00013 0.00000 0.03882 0.03880 2.07979 D24 -2.22513 -0.00002 0.00000 0.03971 0.03971 -2.18542 D25 2.09589 0.00135 0.00000 0.04854 0.04850 2.14439 D26 -2.10343 0.00085 0.00000 0.05028 0.05026 -2.05317 D27 -0.08636 0.00096 0.00000 0.05118 0.05117 -0.03519 D28 -2.16238 0.00116 0.00000 0.04736 0.04729 -2.11509 D29 -0.07851 0.00066 0.00000 0.04910 0.04905 -0.02946 D30 1.93856 0.00077 0.00000 0.04999 0.04996 1.98852 D31 1.17560 -0.00143 0.00000 -0.02021 -0.02028 1.15532 D32 -1.53090 -0.00143 0.00000 -0.02568 -0.02571 -1.55661 D33 -0.56817 -0.00121 0.00000 -0.03255 -0.03254 -0.60070 D34 3.00853 -0.00121 0.00000 -0.03802 -0.03797 2.97056 D35 3.10503 -0.00040 0.00000 -0.00653 -0.00665 3.09837 D36 0.39853 -0.00040 0.00000 -0.01200 -0.01208 0.38645 D37 -1.15414 0.00235 0.00000 0.00074 0.00080 -1.15335 D38 0.58160 0.00174 0.00000 0.01456 0.01457 0.59617 D39 -3.09023 0.00074 0.00000 0.01217 0.01224 -3.07798 D40 1.55040 0.00254 0.00000 0.00803 0.00802 1.55842 D41 -2.99704 0.00194 0.00000 0.02185 0.02179 -2.97525 D42 -0.38568 0.00094 0.00000 0.01947 0.01946 -0.36622 Item Value Threshold Converged? Maximum Force 0.004304 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.061088 0.001800 NO RMS Displacement 0.019841 0.001200 NO Predicted change in Energy=-3.723137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865939 2.247617 1.378875 2 6 0 0.554662 0.952594 1.759739 3 6 0 0.657641 -0.090254 0.855818 4 6 0 -0.818743 0.365104 -0.560585 5 6 0 -1.372811 1.541423 -0.080113 6 6 0 -0.612851 2.696105 -0.041005 7 1 0 0.706953 3.060303 2.062665 8 1 0 -0.143150 0.832068 2.573347 9 1 0 -2.201801 1.462061 0.605949 10 1 0 0.113252 2.855315 -0.817128 11 1 0 -1.015918 3.596414 0.383600 12 1 0 1.672021 2.399244 0.684014 13 1 0 0.329846 -1.071031 1.146449 14 1 0 1.453899 -0.076261 0.134603 15 1 0 -0.105077 0.437044 -1.361398 16 1 0 -1.392461 -0.542825 -0.555775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385293 0.000000 3 C 2.404707 1.383910 0.000000 4 C 3.184889 2.759581 2.096010 0.000000 5 C 2.763938 2.728905 2.767863 1.386208 0.000000 6 C 2.098576 2.765067 3.190962 2.397066 1.382881 7 H 1.073920 2.134805 3.374154 4.058730 3.350211 8 H 2.109219 1.078622 2.107568 3.239754 3.009335 9 H 3.259685 3.031316 3.263207 2.115885 1.078983 10 H 2.399638 3.233486 3.430960 2.671251 2.116102 11 H 2.520161 3.369015 4.076188 3.372199 2.136677 12 H 1.074984 2.120960 2.693712 3.448283 3.254343 13 H 3.369695 2.126435 1.074169 2.509124 3.350881 14 H 2.700800 2.123261 1.074419 2.417228 3.263938 15 H 3.424930 3.231493 2.403296 1.075080 2.113882 16 H 4.077966 3.374785 2.529888 1.074016 2.137926 6 7 8 9 10 6 C 0.000000 7 H 2.509971 0.000000 8 H 3.245010 2.438956 0.000000 9 H 2.113333 3.624535 2.916434 0.000000 10 H 1.074681 2.947492 3.956588 3.053813 0.000000 11 H 1.073921 2.464744 3.632950 2.451779 1.807207 12 H 2.415454 1.808046 3.052943 3.986339 2.211603 13 H 4.060793 4.248480 2.425190 3.621869 4.395309 14 H 3.462414 3.756779 3.053375 3.994089 3.361141 15 H 2.665452 4.389202 3.954707 3.052437 2.488360 16 H 3.370971 4.924053 3.639026 2.454425 3.725967 11 12 13 14 15 11 H 0.000000 12 H 2.957783 0.000000 13 H 4.917119 3.749412 0.000000 14 H 4.432893 2.545104 1.810220 0.000000 15 H 3.722401 3.345447 2.958504 2.220790 0.000000 16 H 4.261162 4.425370 2.478490 2.965817 1.807354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025433 1.221430 -0.182423 2 6 0 1.364015 0.024640 0.427570 3 6 0 1.073465 -1.182797 -0.183073 4 6 0 -1.022248 -1.217935 -0.186471 5 6 0 -1.364445 -0.024559 0.430234 6 6 0 -1.072703 1.178599 -0.185928 7 1 0 1.182594 2.149675 0.334264 8 1 0 1.446737 0.025351 1.503014 9 1 0 -1.469232 -0.026679 1.504115 10 1 0 -1.119391 1.226830 -1.258511 11 1 0 -1.281678 2.107205 0.311393 12 1 0 1.091328 1.289144 -1.253247 13 1 0 1.266557 -2.097961 0.345160 14 1 0 1.146883 -1.255354 -1.252522 15 1 0 -1.073889 -1.261114 -1.259441 16 1 0 -1.211009 -2.153368 0.306320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455151 3.8803141 2.4454893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2872026747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.000247 -0.001597 -0.024137 Ang= -2.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601547865 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996858 -0.002350385 0.004520029 2 6 0.001114347 0.003541270 -0.002508374 3 6 -0.001544682 -0.001990959 0.003636587 4 6 -0.002827575 0.002190102 -0.001059365 5 6 0.001930897 -0.000890972 -0.002043099 6 6 -0.002616618 0.000409838 -0.000632544 7 1 0.000835439 -0.000687367 0.001084522 8 1 0.003442273 -0.000412310 0.000644517 9 1 -0.000282564 0.000868221 -0.003668492 10 1 -0.000520568 0.000408786 -0.000444816 11 1 -0.001023691 -0.000450311 -0.000055966 12 1 -0.000269803 0.000094467 -0.000089855 13 1 0.001514253 -0.000432042 0.000340333 14 1 -0.000068397 0.000138452 -0.000221942 15 1 -0.000366563 -0.000677282 -0.000363453 16 1 -0.000313605 0.000240492 0.000861917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520029 RMS 0.001658112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560582 RMS 0.001298764 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19817 0.00149 0.01271 0.01604 0.01723 Eigenvalues --- 0.02128 0.02529 0.02816 0.03248 0.03517 Eigenvalues --- 0.04420 0.04780 0.05431 0.05650 0.05796 Eigenvalues --- 0.06091 0.06470 0.06712 0.07259 0.07896 Eigenvalues --- 0.08051 0.09231 0.09977 0.11875 0.15407 Eigenvalues --- 0.15716 0.19752 0.30325 0.33450 0.36143 Eigenvalues --- 0.38011 0.38176 0.38241 0.38542 0.38715 Eigenvalues --- 0.38796 0.38935 0.38956 0.41007 0.42228 Eigenvalues --- 0.43708 0.518131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60076 -0.53240 -0.23682 -0.22573 0.21066 R13 D35 D20 D17 D3 1 0.20528 -0.11625 0.11006 0.10862 0.10817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 0.21066 -0.00059 -0.19817 2 R2 -0.57910 -0.53240 0.00119 0.00149 3 R3 0.00416 -0.00208 0.00026 0.01271 4 R4 0.00345 -0.00250 -0.00240 0.01604 5 R5 -0.06473 -0.23682 0.00223 0.01723 6 R6 0.00001 0.00320 0.00023 0.02128 7 R7 0.57764 0.60076 0.00065 0.02529 8 R8 -0.00417 0.00094 0.00033 0.02816 9 R9 -0.00347 0.00324 0.00069 0.03248 10 R10 -0.06488 -0.22573 -0.00016 0.03517 11 R11 -0.00347 0.00260 -0.00152 0.04420 12 R12 -0.00418 0.00109 0.00184 0.04780 13 R13 0.06458 0.20528 0.00029 0.05431 14 R14 0.00000 -0.00041 0.00025 0.05650 15 R15 0.00344 -0.00250 -0.00014 0.05796 16 R16 0.00415 -0.00230 0.00005 0.06091 17 A1 0.10848 0.09457 -0.00021 0.06470 18 A2 -0.04386 -0.03895 0.00011 0.06712 19 A3 -0.02258 -0.03583 -0.00014 0.07259 20 A4 0.04496 0.01271 -0.00014 0.07896 21 A5 0.00961 0.03291 0.00060 0.08051 22 A6 -0.01900 0.00223 -0.00062 0.09231 23 A7 0.00024 0.00981 0.00029 0.09977 24 A8 -0.01007 -0.00186 -0.00019 0.11875 25 A9 0.00968 -0.00708 0.00007 0.15407 26 A10 -0.10733 -0.09605 -0.00035 0.15716 27 A11 0.04355 0.03190 -0.00265 0.19752 28 A12 0.02322 0.03744 0.00025 0.30325 29 A13 -0.04641 -0.00070 0.00519 0.33450 30 A14 -0.01025 -0.01596 0.00034 0.36143 31 A15 0.01935 -0.01031 -0.00008 0.38011 32 A16 -0.10709 -0.08185 0.00006 0.38176 33 A17 -0.01179 -0.02626 -0.00010 0.38241 34 A18 -0.04471 -0.01912 0.00001 0.38542 35 A19 0.02246 0.03932 0.00018 0.38715 36 A20 0.04678 0.03971 -0.00014 0.38796 37 A21 0.01992 -0.01085 -0.00003 0.38935 38 A22 -0.00042 -0.00300 0.00017 0.38956 39 A23 0.01009 0.00979 0.00220 0.41007 40 A24 -0.00993 -0.01126 0.00372 0.42228 41 A25 0.10799 0.09370 0.00410 0.43708 42 A26 0.01039 0.04352 -0.00762 0.51813 43 A27 0.04447 -0.01687 0.000001000.00000 44 A28 -0.02139 -0.03482 0.000001000.00000 45 A29 -0.04481 -0.02643 0.000001000.00000 46 A30 -0.01863 -0.00088 0.000001000.00000 47 D1 0.05573 0.04449 0.000001000.00000 48 D2 0.05367 0.04435 0.000001000.00000 49 D3 0.16676 0.10817 0.000001000.00000 50 D4 0.16471 0.10803 0.000001000.00000 51 D5 -0.01322 -0.03920 0.000001000.00000 52 D6 -0.01527 -0.03934 0.000001000.00000 53 D7 -0.00074 0.00337 0.000001000.00000 54 D8 -0.00152 0.00947 0.000001000.00000 55 D9 0.00932 0.00309 0.000001000.00000 56 D10 -0.00967 0.00680 0.000001000.00000 57 D11 -0.01045 0.01290 0.000001000.00000 58 D12 0.00040 0.00652 0.000001000.00000 59 D13 0.00110 -0.00442 0.000001000.00000 60 D14 0.00031 0.00168 0.000001000.00000 61 D15 0.01116 -0.00470 0.000001000.00000 62 D16 0.05769 0.05718 0.000001000.00000 63 D17 0.16767 0.10862 0.000001000.00000 64 D18 -0.01220 -0.00761 0.000001000.00000 65 D19 0.05481 0.05863 0.000001000.00000 66 D20 0.16479 0.11006 0.000001000.00000 67 D21 -0.01508 -0.00617 0.000001000.00000 68 D22 -0.00099 -0.00718 0.000001000.00000 69 D23 -0.00168 0.01024 0.000001000.00000 70 D24 0.00937 -0.01002 0.000001000.00000 71 D25 -0.00954 -0.00672 0.000001000.00000 72 D26 -0.01023 0.01070 0.000001000.00000 73 D27 0.00082 -0.00956 0.000001000.00000 74 D28 0.00086 -0.02090 0.000001000.00000 75 D29 0.00017 -0.00348 0.000001000.00000 76 D30 0.01122 -0.02374 0.000001000.00000 77 D31 -0.05736 -0.05279 0.000001000.00000 78 D32 -0.05429 -0.03881 0.000001000.00000 79 D33 0.01118 0.01241 0.000001000.00000 80 D34 0.01425 0.02639 0.000001000.00000 81 D35 -0.16755 -0.11625 0.000001000.00000 82 D36 -0.16448 -0.10227 0.000001000.00000 83 D37 -0.05535 -0.03761 0.000001000.00000 84 D38 0.01352 0.05757 0.000001000.00000 85 D39 -0.16669 -0.07078 0.000001000.00000 86 D40 -0.05359 -0.04653 0.000001000.00000 87 D41 0.01527 0.04865 0.000001000.00000 88 D42 -0.16493 -0.07969 0.000001000.00000 RFO step: Lambda0=1.770891278D-06 Lambda=-1.54661897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05570310 RMS(Int)= 0.00141384 Iteration 2 RMS(Cart)= 0.00166603 RMS(Int)= 0.00032484 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00032484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61782 -0.00268 0.00000 -0.01228 -0.01231 2.60551 R2 3.96573 0.00556 0.00000 0.02314 0.02320 3.98893 R3 2.02941 0.00005 0.00000 0.00017 0.00017 2.02959 R4 2.03142 -0.00013 0.00000 -0.00133 -0.00133 2.03010 R5 2.61521 0.00026 0.00000 0.00065 0.00084 2.61606 R6 2.03830 -0.00169 0.00000 0.00066 0.00066 2.03896 R7 3.96088 0.00414 0.00000 0.01773 0.01766 3.97854 R8 2.02989 0.00002 0.00000 -0.00070 -0.00070 2.02918 R9 2.03036 0.00010 0.00000 0.00020 0.00020 2.03056 R10 2.61955 -0.00180 0.00000 -0.01162 -0.01183 2.60773 R11 2.03161 -0.00002 0.00000 -0.00178 -0.00178 2.02983 R12 2.02960 -0.00003 0.00000 -0.00026 -0.00026 2.02933 R13 2.61327 -0.00072 0.00000 0.00401 0.00409 2.61735 R14 2.03898 -0.00218 0.00000 -0.00235 -0.00235 2.03663 R15 2.03085 0.00003 0.00000 0.00009 0.00009 2.03094 R16 2.02942 -0.00002 0.00000 -0.00017 -0.00017 2.02924 A1 1.80027 0.00022 0.00000 -0.00253 -0.00341 1.79686 A2 2.09337 -0.00104 0.00000 -0.00795 -0.00775 2.08562 A3 2.06925 0.00047 0.00000 0.00434 0.00428 2.07353 A4 1.73631 0.00234 0.00000 0.01956 0.01992 1.75622 A5 1.63174 -0.00175 0.00000 -0.01361 -0.01328 1.61846 A6 1.99967 0.00016 0.00000 0.00198 0.00198 2.00165 A7 2.10383 0.00232 0.00000 0.00916 0.00838 2.11222 A8 2.04566 -0.00100 0.00000 0.01131 0.01090 2.05656 A9 2.04499 -0.00107 0.00000 0.00187 0.00150 2.04649 A10 1.79801 0.00066 0.00000 0.00067 -0.00015 1.79786 A11 2.08129 -0.00019 0.00000 0.00977 0.00973 2.09102 A12 2.07576 -0.00012 0.00000 -0.00029 -0.00024 2.07552 A13 1.73782 0.00185 0.00000 0.00330 0.00381 1.74163 A14 1.63642 -0.00170 0.00000 -0.02529 -0.02526 1.61116 A15 2.00387 -0.00014 0.00000 0.00086 0.00073 2.00461 A16 1.80459 0.00041 0.00000 0.01090 0.00953 1.81412 A17 1.62114 -0.00112 0.00000 -0.02706 -0.02656 1.59457 A18 1.76154 0.00085 0.00000 -0.00081 -0.00028 1.76125 A19 2.05639 0.00048 0.00000 0.01580 0.01583 2.07222 A20 2.09705 -0.00065 0.00000 -0.00771 -0.00739 2.08966 A21 1.99820 0.00008 0.00000 0.00058 0.00035 1.99854 A22 2.09290 0.00219 0.00000 0.01589 0.01488 2.10778 A23 2.05451 -0.00099 0.00000 0.00586 0.00580 2.06031 A24 2.05517 -0.00115 0.00000 -0.00512 -0.00510 2.05007 A25 1.80075 0.00046 0.00000 0.01130 0.01062 1.81137 A26 1.61500 -0.00084 0.00000 -0.02192 -0.02191 1.59308 A27 1.74785 0.00139 0.00000 0.01860 0.01924 1.76709 A28 2.06528 -0.00002 0.00000 0.00528 0.00545 2.07073 A29 2.10009 -0.00073 0.00000 -0.01445 -0.01458 2.08550 A30 1.99866 0.00023 0.00000 0.00499 0.00505 2.00371 D1 1.14812 -0.00228 0.00000 -0.03689 -0.03691 1.11121 D2 -1.54118 -0.00258 0.00000 -0.09102 -0.09103 -1.63221 D3 3.05500 0.00030 0.00000 -0.01799 -0.01812 3.03688 D4 0.36570 0.00000 0.00000 -0.07212 -0.07225 0.29345 D5 -0.62235 -0.00049 0.00000 -0.02067 -0.02051 -0.64287 D6 2.97153 -0.00079 0.00000 -0.07480 -0.07464 2.89689 D7 0.00697 -0.00025 0.00000 0.05915 0.05918 0.06614 D8 -2.08539 -0.00007 0.00000 0.05802 0.05810 -2.02730 D9 2.18268 -0.00031 0.00000 0.05521 0.05540 2.23808 D10 -2.15661 -0.00012 0.00000 0.06101 0.06096 -2.09565 D11 2.03422 0.00007 0.00000 0.05987 0.05987 2.09409 D12 0.01910 -0.00017 0.00000 0.05706 0.05718 0.07629 D13 2.10842 -0.00025 0.00000 0.05900 0.05898 2.16741 D14 0.01606 -0.00006 0.00000 0.05787 0.05790 0.07397 D15 -1.99905 -0.00030 0.00000 0.05506 0.05521 -1.94384 D16 -1.14700 0.00204 0.00000 -0.03827 -0.03776 -1.18475 D17 -3.04885 -0.00059 0.00000 -0.04704 -0.04665 -3.09550 D18 0.62996 0.00037 0.00000 -0.06820 -0.06807 0.56190 D19 1.54247 0.00236 0.00000 0.01819 0.01841 1.56088 D20 -0.35938 -0.00027 0.00000 0.00942 0.00952 -0.34987 D21 -2.96375 0.00069 0.00000 -0.01173 -0.01190 -2.97566 D22 -0.00585 -0.00047 0.00000 0.08098 0.08120 0.07535 D23 2.07979 -0.00022 0.00000 0.09143 0.09147 2.17126 D24 -2.18542 -0.00028 0.00000 0.08546 0.08564 -2.09978 D25 2.14439 0.00028 0.00000 0.09310 0.09321 2.23760 D26 -2.05317 0.00052 0.00000 0.10355 0.10348 -1.94969 D27 -0.03519 0.00046 0.00000 0.09758 0.09765 0.06247 D28 -2.11509 0.00004 0.00000 0.08894 0.08906 -2.02603 D29 -0.02946 0.00029 0.00000 0.09939 0.09933 0.06988 D30 1.98852 0.00023 0.00000 0.09342 0.09350 2.08203 D31 1.15532 -0.00195 0.00000 -0.07103 -0.07105 1.08427 D32 -1.55661 -0.00175 0.00000 -0.11167 -0.11162 -1.66822 D33 -0.60070 -0.00103 0.00000 -0.05079 -0.05058 -0.65128 D34 2.97056 -0.00083 0.00000 -0.09143 -0.09114 2.87941 D35 3.09837 -0.00090 0.00000 -0.06796 -0.06820 3.03017 D36 0.38645 -0.00070 0.00000 -0.10860 -0.10877 0.27768 D37 -1.15335 0.00191 0.00000 -0.00326 -0.00268 -1.15603 D38 0.59617 0.00119 0.00000 -0.02078 -0.02057 0.57561 D39 -3.07798 0.00020 0.00000 -0.02778 -0.02726 -3.10525 D40 1.55842 0.00175 0.00000 0.04004 0.04024 1.59866 D41 -2.97525 0.00103 0.00000 0.02252 0.02236 -2.95289 D42 -0.36622 0.00004 0.00000 0.01553 0.01566 -0.35056 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.156869 0.001800 NO RMS Displacement 0.055645 0.001200 NO Predicted change in Energy=-9.230992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855947 2.251943 1.415975 2 6 0 0.562505 0.948837 1.757783 3 6 0 0.679671 -0.074905 0.833300 4 6 0 -0.855212 0.351581 -0.543204 5 6 0 -1.374519 1.551171 -0.100980 6 6 0 -0.588719 2.690956 -0.059121 7 1 0 0.664829 3.039407 2.120867 8 1 0 -0.095744 0.784109 2.596681 9 1 0 -2.243769 1.523160 0.535525 10 1 0 0.175458 2.817519 -0.804141 11 1 0 -1.004015 3.605718 0.320156 12 1 0 1.673309 2.439431 0.744522 13 1 0 0.405517 -1.076117 1.107994 14 1 0 1.438092 -0.006164 0.075227 15 1 0 -0.156251 0.360883 -1.358764 16 1 0 -1.445698 -0.542608 -0.472764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378777 0.000000 3 C 2.405162 1.384357 0.000000 4 C 3.221463 2.767883 2.105355 0.000000 5 C 2.786972 2.751339 2.781492 1.379949 0.000000 6 C 2.110853 2.767930 3.170996 2.403753 1.385043 7 H 1.074011 2.124331 3.370013 4.078260 3.363092 8 H 2.110526 1.078970 2.109191 3.259256 3.082372 9 H 3.303718 3.114311 3.344994 2.112900 1.077737 10 H 2.389948 3.194563 3.361779 2.685371 2.121438 11 H 2.548134 3.402907 4.079841 3.370006 2.129740 12 H 1.074281 2.117181 2.705011 3.522892 3.285290 13 H 3.372495 2.132443 1.073798 2.520757 3.395996 14 H 2.689897 2.123600 1.074525 2.402016 3.219802 15 H 3.507111 3.251948 2.386173 1.074137 2.117306 16 H 4.083432 3.351511 2.538059 1.073876 2.127722 6 7 8 9 10 6 C 0.000000 7 H 2.538730 0.000000 8 H 3.306413 2.427187 0.000000 9 H 2.111052 3.643110 3.067339 0.000000 10 H 1.074728 2.973952 3.971636 3.053314 0.000000 11 H 1.073830 2.519585 3.737512 2.433191 1.810099 12 H 2.413685 1.808681 3.049612 4.028241 2.187433 13 H 4.067125 4.246257 2.434727 3.755353 4.343914 14 H 3.376458 3.749411 3.055310 4.013329 3.215699 15 H 2.702840 4.467269 3.978483 3.049091 2.540216 16 H 3.370674 4.900212 3.606112 2.433303 3.745451 11 12 13 14 15 11 H 0.000000 12 H 2.950996 0.000000 13 H 4.952479 3.754795 0.000000 14 H 4.366872 2.546413 1.810420 0.000000 15 H 3.750524 3.477278 2.909544 2.175542 0.000000 16 H 4.246459 4.483586 2.492072 2.984009 1.806645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169678 1.113218 -0.145174 2 6 0 1.362601 -0.126781 0.425974 3 6 0 0.938944 -1.279913 -0.212185 4 6 0 -1.158839 -1.112947 -0.149346 5 6 0 -1.376876 0.128107 0.413240 6 6 0 -0.933426 1.279273 -0.216452 7 1 0 1.419293 1.996749 0.412109 8 1 0 1.493245 -0.173736 1.495975 9 1 0 -1.553659 0.179128 1.475155 10 1 0 -0.918952 1.305909 -1.290752 11 1 0 -1.084430 2.231789 0.255799 12 1 0 1.265030 1.212874 -1.210565 13 1 0 1.060800 -2.231938 0.269316 14 1 0 0.947687 -1.312555 -1.286178 15 1 0 -1.224543 -1.214769 -1.216626 16 1 0 -1.416966 -1.999192 0.399424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515963 3.8388331 2.4235793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9027303383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998534 0.000008 0.001600 0.054113 Ang= 6.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602130021 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333598 0.002722669 0.001951025 2 6 0.001780472 -0.005877783 0.000057161 3 6 -0.001249168 0.000261192 0.003588618 4 6 -0.000164918 -0.002780552 -0.001370591 5 6 0.000668631 0.005601608 -0.000706957 6 6 -0.004005227 -0.000991015 -0.001780991 7 1 0.001108267 -0.000088827 0.000555177 8 1 0.001929361 0.000376349 -0.001069816 9 1 0.000819683 -0.000196768 -0.000948513 10 1 -0.001335414 0.000467284 -0.000901645 11 1 0.000621953 0.000286195 0.000540298 12 1 -0.000626621 0.000288436 -0.000672849 13 1 0.000626169 -0.000139951 0.000423848 14 1 0.001128066 -0.000275281 0.001406258 15 1 0.000019409 0.000032763 -0.000115844 16 1 -0.000987065 0.000313681 -0.000955178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877783 RMS 0.001733862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004225763 RMS 0.001140242 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19768 0.00272 0.01267 0.01686 0.01800 Eigenvalues --- 0.02237 0.02635 0.02843 0.03200 0.03629 Eigenvalues --- 0.04306 0.04507 0.05476 0.05630 0.05801 Eigenvalues --- 0.06126 0.06456 0.06740 0.07279 0.07840 Eigenvalues --- 0.08011 0.09307 0.10084 0.12133 0.15410 Eigenvalues --- 0.15713 0.19531 0.30316 0.31464 0.36123 Eigenvalues --- 0.38011 0.38176 0.38240 0.38540 0.38714 Eigenvalues --- 0.38794 0.38935 0.38955 0.40900 0.41335 Eigenvalues --- 0.42855 0.502461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60103 -0.53449 -0.23613 -0.22579 0.20963 R13 D35 D4 D17 D3 1 0.20599 -0.11698 0.10943 0.10811 0.10719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.20963 0.00058 -0.19768 2 R2 -0.57902 -0.53449 -0.00036 0.00272 3 R3 0.00417 -0.00203 -0.00152 0.01267 4 R4 0.00346 -0.00253 0.00187 0.01686 5 R5 -0.06390 -0.23613 0.00170 0.01800 6 R6 0.00000 0.00268 0.00132 0.02237 7 R7 0.57894 0.60103 0.00105 0.02635 8 R8 -0.00416 0.00099 0.00132 0.02843 9 R9 -0.00346 0.00331 -0.00059 0.03200 10 R10 -0.06535 -0.22579 -0.00227 0.03629 11 R11 -0.00346 0.00261 -0.00052 0.04306 12 R12 -0.00417 0.00117 -0.00018 0.04507 13 R13 0.06488 0.20599 0.00172 0.05476 14 R14 0.00000 -0.00131 -0.00026 0.05630 15 R15 0.00346 -0.00244 -0.00118 0.05801 16 R16 0.00416 -0.00223 0.00087 0.06126 17 A1 0.10738 0.09406 0.00087 0.06456 18 A2 -0.04318 -0.03861 -0.00153 0.06740 19 A3 -0.02362 -0.03605 -0.00057 0.07279 20 A4 0.04563 0.01481 0.00025 0.07840 21 A5 0.01026 0.03199 0.00035 0.08011 22 A6 -0.01915 0.00126 0.00088 0.09307 23 A7 -0.00517 0.00482 0.00162 0.10084 24 A8 -0.00762 -0.00034 -0.00004 0.12133 25 A9 0.01272 -0.00487 0.00218 0.15410 26 A10 -0.10779 -0.09528 -0.00111 0.15713 27 A11 0.04452 0.03241 0.00162 0.19531 28 A12 0.01981 0.03380 0.00010 0.30316 29 A13 -0.04598 0.00119 0.00407 0.31464 30 A14 -0.00934 -0.01506 0.00063 0.36123 31 A15 0.01796 -0.01135 0.00019 0.38011 32 A16 -0.10829 -0.08104 0.00014 0.38176 33 A17 -0.00942 -0.02356 0.00007 0.38240 34 A18 -0.04533 -0.01892 -0.00016 0.38540 35 A19 0.02195 0.03871 -0.00043 0.38714 36 A20 0.04570 0.03702 -0.00002 0.38794 37 A21 0.01846 -0.01155 -0.00019 0.38935 38 A22 0.00514 0.00294 0.00004 0.38955 39 A23 0.00717 0.00625 -0.00123 0.40900 40 A24 -0.01226 -0.01422 -0.00380 0.41335 41 A25 0.10856 0.09562 0.00631 0.42855 42 A26 0.00906 0.04151 -0.00098 0.50246 43 A27 0.04645 -0.01459 0.000001000.00000 44 A28 -0.01905 -0.03236 0.000001000.00000 45 A29 -0.04882 -0.03037 0.000001000.00000 46 A30 -0.01863 -0.00148 0.000001000.00000 47 D1 0.05667 0.04170 0.000001000.00000 48 D2 0.05401 0.04394 0.000001000.00000 49 D3 0.16735 0.10719 0.000001000.00000 50 D4 0.16468 0.10943 0.000001000.00000 51 D5 -0.01223 -0.04086 0.000001000.00000 52 D6 -0.01489 -0.03862 0.000001000.00000 53 D7 0.00247 0.00746 0.000001000.00000 54 D8 0.00153 0.01295 0.000001000.00000 55 D9 0.01298 0.00662 0.000001000.00000 56 D10 -0.00948 0.00798 0.000001000.00000 57 D11 -0.01043 0.01347 0.000001000.00000 58 D12 0.00102 0.00714 0.000001000.00000 59 D13 0.00127 -0.00285 0.000001000.00000 60 D14 0.00033 0.00265 0.000001000.00000 61 D15 0.01178 -0.00368 0.000001000.00000 62 D16 0.05548 0.05842 0.000001000.00000 63 D17 0.16669 0.10811 0.000001000.00000 64 D18 -0.01395 -0.00563 0.000001000.00000 65 D19 0.05370 0.05716 0.000001000.00000 66 D20 0.16492 0.10686 0.000001000.00000 67 D21 -0.01573 -0.00688 0.000001000.00000 68 D22 -0.00320 -0.00639 0.000001000.00000 69 D23 -0.00166 0.01307 0.000001000.00000 70 D24 0.00983 -0.00628 0.000001000.00000 71 D25 -0.01198 -0.00523 0.000001000.00000 72 D26 -0.01044 0.01424 0.000001000.00000 73 D27 0.00105 -0.00512 0.000001000.00000 74 D28 -0.00147 -0.01986 0.000001000.00000 75 D29 0.00008 -0.00039 0.000001000.00000 76 D30 0.01157 -0.01975 0.000001000.00000 77 D31 -0.05540 -0.05383 0.000001000.00000 78 D32 -0.05283 -0.03629 0.000001000.00000 79 D33 0.01294 0.00933 0.000001000.00000 80 D34 0.01551 0.02687 0.000001000.00000 81 D35 -0.16673 -0.11698 0.000001000.00000 82 D36 -0.16416 -0.09944 0.000001000.00000 83 D37 -0.05443 -0.03472 0.000001000.00000 84 D38 0.01431 0.06041 0.000001000.00000 85 D39 -0.16522 -0.06919 0.000001000.00000 86 D40 -0.05283 -0.04779 0.000001000.00000 87 D41 0.01591 0.04735 0.000001000.00000 88 D42 -0.16362 -0.08225 0.000001000.00000 RFO step: Lambda0=1.712909632D-06 Lambda=-1.28295711D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857638 RMS(Int)= 0.00042222 Iteration 2 RMS(Cart)= 0.00044052 RMS(Int)= 0.00015274 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60551 0.00358 0.00000 0.01018 0.01009 2.61560 R2 3.98893 0.00362 0.00000 0.06528 0.06523 4.05416 R3 2.02959 0.00010 0.00000 -0.00057 -0.00057 2.02902 R4 2.03010 -0.00001 0.00000 -0.00093 -0.00093 2.02917 R5 2.61606 -0.00246 0.00000 -0.01059 -0.01058 2.60548 R6 2.03896 -0.00207 0.00000 -0.00485 -0.00485 2.03411 R7 3.97854 0.00423 0.00000 0.07232 0.07237 4.05092 R8 2.02918 0.00008 0.00000 0.00019 0.00019 2.02938 R9 2.03056 -0.00021 0.00000 -0.00093 -0.00093 2.02963 R10 2.60773 0.00354 0.00000 0.01127 0.01130 2.61902 R11 2.02983 0.00010 0.00000 0.00005 0.00005 2.02988 R12 2.02933 0.00022 0.00000 0.00023 0.00023 2.02956 R13 2.61735 -0.00252 0.00000 -0.01839 -0.01832 2.59903 R14 2.03663 -0.00122 0.00000 -0.00359 -0.00359 2.03304 R15 2.03094 -0.00027 0.00000 -0.00141 -0.00141 2.02953 R16 2.02924 0.00019 0.00000 -0.00042 -0.00042 2.02882 A1 1.79686 0.00069 0.00000 0.01108 0.01091 1.80777 A2 2.08562 -0.00026 0.00000 0.00196 0.00195 2.08757 A3 2.07353 0.00014 0.00000 0.00350 0.00352 2.07705 A4 1.75622 0.00067 0.00000 -0.00123 -0.00119 1.75503 A5 1.61846 -0.00108 0.00000 -0.02988 -0.02982 1.58864 A6 2.00165 -0.00005 0.00000 0.00416 0.00399 2.00564 A7 2.11222 0.00127 0.00000 0.00207 0.00184 2.11405 A8 2.05656 -0.00134 0.00000 -0.00307 -0.00333 2.05323 A9 2.04649 -0.00001 0.00000 0.01387 0.01372 2.06020 A10 1.79786 0.00015 0.00000 -0.00368 -0.00368 1.79417 A11 2.09102 -0.00031 0.00000 0.00216 0.00209 2.09311 A12 2.07552 -0.00043 0.00000 -0.01125 -0.01121 2.06431 A13 1.74163 0.00152 0.00000 0.01217 0.01219 1.75381 A14 1.61116 -0.00013 0.00000 0.00549 0.00545 1.61660 A15 2.00461 -0.00002 0.00000 0.00222 0.00213 2.00674 A16 1.81412 -0.00015 0.00000 -0.00885 -0.00881 1.80531 A17 1.59457 0.00031 0.00000 -0.00728 -0.00721 1.58737 A18 1.76125 0.00069 0.00000 0.01484 0.01474 1.77600 A19 2.07222 -0.00011 0.00000 0.00392 0.00382 2.07604 A20 2.08966 -0.00029 0.00000 -0.00839 -0.00832 2.08135 A21 1.99854 -0.00002 0.00000 0.00579 0.00580 2.00435 A22 2.10778 0.00172 0.00000 0.01491 0.01448 2.12226 A23 2.06031 -0.00159 0.00000 -0.01106 -0.01164 2.04867 A24 2.05007 -0.00016 0.00000 0.01415 0.01384 2.06391 A25 1.81137 -0.00043 0.00000 -0.01999 -0.01986 1.79151 A26 1.59308 0.00053 0.00000 0.01081 0.01078 1.60387 A27 1.76709 0.00020 0.00000 -0.02526 -0.02503 1.74206 A28 2.07073 -0.00041 0.00000 -0.00129 -0.00137 2.06936 A29 2.08550 0.00048 0.00000 0.02037 0.01986 2.10536 A30 2.00371 -0.00025 0.00000 -0.00137 -0.00146 2.00225 D1 1.11121 -0.00055 0.00000 0.01292 0.01280 1.12402 D2 -1.63221 -0.00032 0.00000 -0.02618 -0.02613 -1.65834 D3 3.03688 0.00063 0.00000 0.01991 0.01980 3.05668 D4 0.29345 0.00086 0.00000 -0.01918 -0.01913 0.27432 D5 -0.64287 0.00027 0.00000 0.04061 0.04057 -0.60230 D6 2.89689 0.00050 0.00000 0.00152 0.00164 2.89853 D7 0.06614 -0.00014 0.00000 -0.02255 -0.02268 0.04346 D8 -2.02730 0.00020 0.00000 -0.02106 -0.02103 -2.04833 D9 2.23808 0.00030 0.00000 -0.01913 -0.01892 2.21917 D10 -2.09565 -0.00039 0.00000 -0.02841 -0.02853 -2.12419 D11 2.09409 -0.00005 0.00000 -0.02692 -0.02688 2.06721 D12 0.07629 0.00005 0.00000 -0.02498 -0.02477 0.05152 D13 2.16741 -0.00018 0.00000 -0.02560 -0.02582 2.14159 D14 0.07397 0.00016 0.00000 -0.02411 -0.02417 0.04980 D15 -1.94384 0.00026 0.00000 -0.02217 -0.02205 -1.96589 D16 -1.18475 0.00215 0.00000 0.02120 0.02115 -1.16361 D17 -3.09550 0.00031 0.00000 0.00772 0.00766 -3.08783 D18 0.56190 0.00194 0.00000 0.02178 0.02172 0.58362 D19 1.56088 0.00162 0.00000 0.05639 0.05649 1.61737 D20 -0.34987 -0.00022 0.00000 0.04291 0.04301 -0.30686 D21 -2.97566 0.00141 0.00000 0.05697 0.05706 -2.91860 D22 0.07535 -0.00017 0.00000 -0.02301 -0.02297 0.05238 D23 2.17126 -0.00022 0.00000 -0.02263 -0.02255 2.14870 D24 -2.09978 -0.00008 0.00000 -0.01659 -0.01653 -2.11631 D25 2.23760 0.00015 0.00000 -0.01720 -0.01722 2.22038 D26 -1.94969 0.00010 0.00000 -0.01681 -0.01680 -1.96648 D27 0.06247 0.00023 0.00000 -0.01077 -0.01077 0.05169 D28 -2.02603 0.00029 0.00000 -0.01222 -0.01220 -2.03822 D29 0.06988 0.00024 0.00000 -0.01183 -0.01178 0.05810 D30 2.08203 0.00038 0.00000 -0.00579 -0.00575 2.07628 D31 1.08427 0.00028 0.00000 0.03630 0.03625 1.12051 D32 -1.66822 0.00041 0.00000 -0.01822 -0.01797 -1.68620 D33 -0.65128 0.00003 0.00000 0.04891 0.04880 -0.60248 D34 2.87941 0.00017 0.00000 -0.00562 -0.00542 2.87399 D35 3.03017 0.00089 0.00000 0.04447 0.04438 3.07455 D36 0.27768 0.00102 0.00000 -0.01006 -0.00985 0.26784 D37 -1.15603 0.00120 0.00000 -0.00358 -0.00384 -1.15987 D38 0.57561 0.00143 0.00000 -0.00302 -0.00324 0.57237 D39 -3.10525 0.00101 0.00000 0.03212 0.03211 -3.07314 D40 1.59866 0.00075 0.00000 0.04521 0.04537 1.64403 D41 -2.95289 0.00099 0.00000 0.04576 0.04597 -2.90692 D42 -0.35056 0.00056 0.00000 0.08090 0.08131 -0.26924 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.083574 0.001800 NO RMS Displacement 0.028669 0.001200 NO Predicted change in Energy=-6.732724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863670 2.243080 1.414242 2 6 0 0.569695 0.938110 1.769782 3 6 0 0.684171 -0.091503 0.859965 4 6 0 -0.854666 0.358792 -0.562873 5 6 0 -1.374078 1.559818 -0.106209 6 6 0 -0.614717 2.705957 -0.069916 7 1 0 0.691549 3.036090 2.117351 8 1 0 -0.056203 0.784322 2.631900 9 1 0 -2.259569 1.516079 0.503231 10 1 0 0.136014 2.848701 -0.824541 11 1 0 -1.012609 3.612795 0.344765 12 1 0 1.654468 2.425638 0.711151 13 1 0 0.403913 -1.089141 1.141805 14 1 0 1.457437 -0.030406 0.117085 15 1 0 -0.136676 0.373081 -1.361692 16 1 0 -1.460998 -0.526490 -0.516989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384117 0.000000 3 C 2.406184 1.378759 0.000000 4 C 3.226795 2.793867 2.143654 0.000000 5 C 2.790365 2.772025 2.810114 1.385927 0.000000 6 C 2.145369 2.812935 3.221423 2.410345 1.375348 7 H 1.073709 2.130064 3.370892 4.091736 3.374969 8 H 2.111122 1.076404 2.110681 3.320420 3.136149 9 H 3.333631 3.153242 3.373008 2.109417 1.075836 10 H 2.430722 3.250992 3.432613 2.692501 2.111303 11 H 2.557406 3.418816 4.106862 3.381906 2.132781 12 H 1.073790 2.123717 2.701781 3.491524 3.254199 13 H 3.374804 2.128752 1.073900 2.566410 3.425752 14 H 2.684011 2.111283 1.074031 2.441238 3.255173 15 H 3.493337 3.259502 2.413584 1.074164 2.125029 16 H 4.099300 3.390884 2.585917 1.073996 2.128139 6 7 8 9 10 6 C 0.000000 7 H 2.568940 0.000000 8 H 3.362205 2.427828 0.000000 9 H 2.109465 3.691193 3.149845 0.000000 10 H 1.073980 2.999744 4.030582 3.045928 0.000000 11 H 1.073608 2.525630 3.761112 2.444634 1.808439 12 H 2.416163 1.810321 3.051162 4.023706 2.200689 13 H 4.112012 4.248759 2.437612 3.780090 4.409635 14 H 3.437509 3.740460 3.046174 4.044361 3.304856 15 H 2.709155 4.458847 4.015517 3.048124 2.547859 16 H 3.371168 4.925970 3.688791 2.418812 3.746592 11 12 13 14 15 11 H 0.000000 12 H 2.942258 0.000000 13 H 4.974938 3.755399 0.000000 14 H 4.407480 2.534538 1.811322 0.000000 15 H 3.764970 3.423136 2.949208 2.211511 0.000000 16 H 4.251747 4.464248 2.558528 3.027444 1.810133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045215 1.227962 -0.158261 2 6 0 1.386713 0.018316 0.421319 3 6 0 1.098435 -1.177236 -0.202002 4 6 0 -1.044094 -1.231101 -0.158189 5 6 0 -1.385084 -0.016856 0.416379 6 6 0 -1.099144 1.178229 -0.201352 7 1 0 1.209970 2.140683 0.382709 8 1 0 1.564047 0.005624 1.482939 9 1 0 -1.585751 -0.008610 1.473302 10 1 0 -1.114032 1.218092 -1.274489 11 1 0 -1.313614 2.110711 0.285591 12 1 0 1.083673 1.322440 -1.227195 13 1 0 1.327326 -2.105383 0.287296 14 1 0 1.126552 -1.211282 -1.275125 15 1 0 -1.081298 -1.329118 -1.227224 16 1 0 -1.229121 -2.139038 0.384842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5431191 3.7538615 2.3844094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8836210876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998482 -0.000054 -0.002325 -0.055032 Ang= -6.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602509204 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000820823 -0.002586697 0.002207739 2 6 0.002740201 0.006026879 0.001001258 3 6 -0.002036043 -0.002008283 -0.000783313 4 6 0.000036577 0.002299849 0.001731508 5 6 -0.002873849 -0.004997509 -0.004914090 6 6 0.002134141 0.002069643 0.001249310 7 1 0.000799430 0.000019181 0.000332095 8 1 -0.000436502 -0.000130095 -0.000727645 9 1 0.000910639 0.000378250 0.001700513 10 1 0.000786694 0.000272222 0.000395514 11 1 -0.001461294 -0.000360017 -0.000684193 12 1 0.000110187 -0.000021440 -0.000086260 13 1 0.000338012 -0.000031241 -0.000010294 14 1 -0.000626549 -0.000681472 -0.001155280 15 1 -0.000015095 -0.000001744 -0.000033954 16 1 0.000414274 -0.000247526 -0.000222908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026879 RMS 0.001788154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075638 RMS 0.000846683 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19792 0.00043 0.01169 0.01566 0.01792 Eigenvalues --- 0.02237 0.02646 0.02833 0.03201 0.03985 Eigenvalues --- 0.04292 0.04538 0.05611 0.05636 0.05893 Eigenvalues --- 0.06246 0.06508 0.07022 0.07305 0.07831 Eigenvalues --- 0.08022 0.09349 0.10275 0.12354 0.15613 Eigenvalues --- 0.15871 0.19601 0.30353 0.31450 0.36124 Eigenvalues --- 0.38013 0.38177 0.38241 0.38541 0.38720 Eigenvalues --- 0.38795 0.38937 0.38956 0.41150 0.41356 Eigenvalues --- 0.43295 0.502441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59320 -0.54087 -0.23547 -0.22587 0.20988 R13 D35 D4 D17 D3 1 0.20668 -0.11939 0.11401 0.10782 0.10570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06477 0.20988 -0.00126 -0.19792 2 R2 -0.57994 -0.54087 -0.00108 0.00043 3 R3 0.00415 -0.00198 -0.00017 0.01169 4 R4 0.00344 -0.00241 0.00007 0.01566 5 R5 -0.06433 -0.23547 0.00001 0.01792 6 R6 0.00000 0.00299 -0.00005 0.02237 7 R7 0.57798 0.59320 -0.00004 0.02646 8 R8 -0.00419 0.00100 0.00008 0.02833 9 R9 -0.00348 0.00336 -0.00014 0.03201 10 R10 -0.06527 -0.22587 -0.00116 0.03985 11 R11 -0.00348 0.00266 -0.00028 0.04292 12 R12 -0.00419 0.00117 0.00065 0.04538 13 R13 0.06435 0.20668 -0.00077 0.05611 14 R14 -0.00001 -0.00105 -0.00011 0.05636 15 R15 0.00343 -0.00233 -0.00075 0.05893 16 R16 0.00414 -0.00216 -0.00107 0.06246 17 A1 0.10887 0.09458 0.00067 0.06508 18 A2 -0.04447 -0.03968 0.00201 0.07022 19 A3 -0.02041 -0.03403 0.00075 0.07305 20 A4 0.04511 0.01367 0.00034 0.07831 21 A5 0.00884 0.03493 0.00037 0.08022 22 A6 -0.01764 0.00209 -0.00081 0.09349 23 A7 -0.00193 0.00719 0.00170 0.10275 24 A8 -0.00944 -0.00184 0.00051 0.12354 25 A9 0.01120 -0.00750 -0.00157 0.15613 26 A10 -0.10734 -0.09573 -0.00215 0.15871 27 A11 0.04531 0.03241 0.00094 0.19601 28 A12 0.02089 0.03568 -0.00042 0.30353 29 A13 -0.04612 -0.00027 0.00278 0.31450 30 A14 -0.01053 -0.01473 0.00032 0.36124 31 A15 0.01887 -0.01083 -0.00020 0.38013 32 A16 -0.10725 -0.08070 -0.00009 0.38177 33 A17 -0.01035 -0.02224 0.00003 0.38241 34 A18 -0.04596 -0.02006 0.00006 0.38541 35 A19 0.02067 0.03676 0.00045 0.38720 36 A20 0.04645 0.03868 -0.00014 0.38795 37 A21 0.01852 -0.01192 0.00021 0.38937 38 A22 0.00165 -0.00181 0.00010 0.38956 39 A23 0.00944 0.00915 -0.00391 0.41150 40 A24 -0.01135 -0.01407 -0.00039 0.41356 41 A25 0.10893 0.09642 -0.00383 0.43295 42 A26 0.00830 0.04150 -0.00076 0.50244 43 A27 0.04498 -0.01352 0.000001000.00000 44 A28 -0.01882 -0.03241 0.000001000.00000 45 A29 -0.04398 -0.02837 0.000001000.00000 46 A30 -0.01724 -0.00002 0.000001000.00000 47 D1 0.05470 0.04137 0.000001000.00000 48 D2 0.05298 0.04967 0.000001000.00000 49 D3 0.16587 0.10570 0.000001000.00000 50 D4 0.16414 0.11401 0.000001000.00000 51 D5 -0.01428 -0.04561 0.000001000.00000 52 D6 -0.01600 -0.03730 0.000001000.00000 53 D7 0.00220 0.00872 0.000001000.00000 54 D8 0.00126 0.01476 0.000001000.00000 55 D9 0.01179 0.00778 0.000001000.00000 56 D10 -0.01016 0.00981 0.000001000.00000 57 D11 -0.01110 0.01585 0.000001000.00000 58 D12 -0.00057 0.00887 0.000001000.00000 59 D13 0.00106 -0.00133 0.000001000.00000 60 D14 0.00012 0.00470 0.000001000.00000 61 D15 0.01066 -0.00227 0.000001000.00000 62 D16 0.05610 0.05545 0.000001000.00000 63 D17 0.16755 0.10782 0.000001000.00000 64 D18 -0.01251 -0.00648 0.000001000.00000 65 D19 0.05372 0.04826 0.000001000.00000 66 D20 0.16517 0.10062 0.000001000.00000 67 D21 -0.01489 -0.01368 0.000001000.00000 68 D22 -0.00212 -0.00449 0.000001000.00000 69 D23 -0.00049 0.01466 0.000001000.00000 70 D24 0.01065 -0.00528 0.000001000.00000 71 D25 -0.01167 -0.00539 0.000001000.00000 72 D26 -0.01004 0.01376 0.000001000.00000 73 D27 0.00109 -0.00618 0.000001000.00000 74 D28 -0.00122 -0.01991 0.000001000.00000 75 D29 0.00041 -0.00076 0.000001000.00000 76 D30 0.01155 -0.02070 0.000001000.00000 77 D31 -0.05752 -0.05663 0.000001000.00000 78 D32 -0.05454 -0.03145 0.000001000.00000 79 D33 0.01198 0.00592 0.000001000.00000 80 D34 0.01496 0.03110 0.000001000.00000 81 D35 -0.16733 -0.11939 0.000001000.00000 82 D36 -0.16435 -0.09421 0.000001000.00000 83 D37 -0.05249 -0.03449 0.000001000.00000 84 D38 0.01544 0.06102 0.000001000.00000 85 D39 -0.16596 -0.07322 0.000001000.00000 86 D40 -0.05163 -0.05558 0.000001000.00000 87 D41 0.01630 0.03993 0.000001000.00000 88 D42 -0.16510 -0.09431 0.000001000.00000 RFO step: Lambda0=8.031597891D-06 Lambda=-1.10468103D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08667504 RMS(Int)= 0.00319969 Iteration 2 RMS(Cart)= 0.00405373 RMS(Int)= 0.00091799 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00091798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61560 -0.00302 0.00000 -0.02567 -0.02553 2.59007 R2 4.05416 0.00136 0.00000 0.02952 0.02970 4.08386 R3 2.02902 0.00010 0.00000 -0.00034 -0.00034 2.02868 R4 2.02917 0.00013 0.00000 0.00109 0.00109 2.03026 R5 2.60548 0.00308 0.00000 0.01366 0.01373 2.61920 R6 2.03411 -0.00031 0.00000 0.00269 0.00269 2.03679 R7 4.05092 -0.00090 0.00000 0.01216 0.01199 4.06290 R8 2.02938 -0.00006 0.00000 -0.00094 -0.00094 2.02843 R9 2.02963 0.00031 0.00000 0.00062 0.00062 2.03024 R10 2.61902 -0.00246 0.00000 -0.02896 -0.02911 2.58991 R11 2.02988 0.00002 0.00000 -0.00042 -0.00042 2.02945 R12 2.02956 -0.00004 0.00000 -0.00045 -0.00045 2.02911 R13 2.59903 0.00304 0.00000 0.02815 0.02808 2.62712 R14 2.03304 0.00020 0.00000 0.00164 0.00164 2.03468 R15 2.02953 0.00031 0.00000 -0.00070 -0.00070 2.02883 R16 2.02882 -0.00003 0.00000 0.00057 0.00057 2.02940 A1 1.80777 -0.00069 0.00000 -0.02230 -0.02479 1.78298 A2 2.08757 -0.00032 0.00000 0.01802 0.01860 2.10617 A3 2.07705 0.00034 0.00000 -0.00354 -0.00394 2.07311 A4 1.75503 0.00137 0.00000 0.01688 0.01833 1.77336 A5 1.58864 -0.00042 0.00000 -0.01620 -0.01590 1.57274 A6 2.00564 -0.00013 0.00000 -0.00448 -0.00458 2.00105 A7 2.11405 0.00143 0.00000 0.03238 0.03019 2.14425 A8 2.05323 -0.00022 0.00000 0.00685 0.00723 2.06046 A9 2.06020 -0.00129 0.00000 -0.02193 -0.02181 2.03839 A10 1.79417 0.00052 0.00000 0.02236 0.01910 1.81328 A11 2.09311 0.00027 0.00000 -0.00552 -0.00511 2.08800 A12 2.06431 0.00020 0.00000 0.03018 0.03048 2.09478 A13 1.75381 -0.00016 0.00000 0.00204 0.00359 1.75741 A14 1.61660 -0.00081 0.00000 -0.05359 -0.05271 1.56389 A15 2.00674 -0.00028 0.00000 -0.01109 -0.01172 1.99502 A16 1.80531 0.00004 0.00000 -0.01626 -0.01968 1.78563 A17 1.58737 -0.00039 0.00000 0.00831 0.00918 1.59655 A18 1.77600 0.00023 0.00000 -0.03155 -0.02959 1.74641 A19 2.07604 0.00046 0.00000 0.00557 0.00570 2.08174 A20 2.08135 -0.00025 0.00000 0.01852 0.01842 2.09976 A21 2.00435 -0.00014 0.00000 -0.00393 -0.00437 1.99998 A22 2.12226 0.00072 0.00000 0.01200 0.01032 2.13259 A23 2.04867 0.00052 0.00000 0.02181 0.02231 2.07098 A24 2.06391 -0.00150 0.00000 -0.02266 -0.02240 2.04151 A25 1.79151 0.00041 0.00000 0.01887 0.01609 1.80760 A26 1.60387 -0.00057 0.00000 -0.03814 -0.03743 1.56644 A27 1.74206 0.00072 0.00000 0.03281 0.03483 1.77689 A28 2.06936 0.00032 0.00000 0.02873 0.02912 2.09848 A29 2.10536 -0.00078 0.00000 -0.04429 -0.04420 2.06116 A30 2.00225 0.00020 0.00000 0.00982 0.00997 2.01222 D1 1.12402 -0.00131 0.00000 0.03613 0.03544 1.15945 D2 -1.65834 -0.00077 0.00000 -0.01292 -0.01345 -1.67179 D3 3.05668 -0.00024 0.00000 0.05007 0.04942 3.10610 D4 0.27432 0.00030 0.00000 0.00103 0.00053 0.27485 D5 -0.60230 -0.00051 0.00000 0.06995 0.07006 -0.53224 D6 2.89853 0.00003 0.00000 0.02090 0.02117 2.91969 D7 0.04346 -0.00013 0.00000 -0.11968 -0.11980 -0.07634 D8 -2.04833 -0.00037 0.00000 -0.14207 -0.14208 -2.19041 D9 2.21917 -0.00055 0.00000 -0.14811 -0.14785 2.07132 D10 -2.12419 -0.00008 0.00000 -0.13789 -0.13801 -2.26220 D11 2.06721 -0.00032 0.00000 -0.16028 -0.16029 1.90692 D12 0.05152 -0.00050 0.00000 -0.16632 -0.16606 -0.11454 D13 2.14159 -0.00001 0.00000 -0.13166 -0.13170 2.00989 D14 0.04980 -0.00025 0.00000 -0.15406 -0.15398 -0.10418 D15 -1.96589 -0.00043 0.00000 -0.16009 -0.15975 -2.12563 D16 -1.16361 0.00011 0.00000 0.06895 0.07002 -1.09359 D17 -3.08783 -0.00018 0.00000 0.05333 0.05456 -3.03327 D18 0.58362 -0.00048 0.00000 0.02860 0.02873 0.61234 D19 1.61737 -0.00022 0.00000 0.12395 0.12394 1.74131 D20 -0.30686 -0.00051 0.00000 0.10834 0.10848 -0.19838 D21 -2.91860 -0.00081 0.00000 0.08361 0.08265 -2.83595 D22 0.05238 -0.00073 0.00000 -0.14569 -0.14569 -0.09330 D23 2.14870 -0.00036 0.00000 -0.14009 -0.14033 2.00837 D24 -2.11631 -0.00058 0.00000 -0.14588 -0.14617 -2.26247 D25 2.22038 -0.00031 0.00000 -0.14244 -0.14239 2.07799 D26 -1.96648 0.00007 0.00000 -0.13684 -0.13704 -2.10353 D27 0.05169 -0.00015 0.00000 -0.14264 -0.14288 -0.09118 D28 -2.03822 -0.00080 0.00000 -0.16578 -0.16539 -2.20361 D29 0.05810 -0.00043 0.00000 -0.16018 -0.16004 -0.10194 D30 2.07628 -0.00064 0.00000 -0.16597 -0.16587 1.91040 D31 1.12051 -0.00112 0.00000 0.05601 0.05521 1.17572 D32 -1.68620 0.00003 0.00000 0.02292 0.02243 -1.66376 D33 -0.60248 -0.00083 0.00000 0.05402 0.05427 -0.54821 D34 2.87399 0.00033 0.00000 0.02092 0.02150 2.89549 D35 3.07455 -0.00093 0.00000 0.01433 0.01322 3.08777 D36 0.26784 0.00023 0.00000 -0.01877 -0.01955 0.24829 D37 -1.15987 0.00034 0.00000 0.05329 0.05432 -1.10555 D38 0.57237 0.00000 0.00000 0.02840 0.02877 0.60113 D39 -3.07314 -0.00049 0.00000 0.01894 0.02051 -3.05263 D40 1.64403 -0.00045 0.00000 0.09493 0.09471 1.73874 D41 -2.90692 -0.00078 0.00000 0.07004 0.06915 -2.83776 D42 -0.26924 -0.00128 0.00000 0.06058 0.06090 -0.20835 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.256432 0.001800 NO RMS Displacement 0.086549 0.001200 NO Predicted change in Energy=-8.285566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910531 2.248015 1.385949 2 6 0 0.583442 0.973381 1.769200 3 6 0 0.634688 -0.108423 0.904251 4 6 0 -0.813487 0.372536 -0.610328 5 6 0 -1.371785 1.526225 -0.124899 6 6 0 -0.654365 2.713233 -0.030015 7 1 0 0.827247 3.065880 2.076331 8 1 0 0.006851 0.847416 2.671077 9 1 0 -2.282074 1.458850 0.446178 10 1 0 0.089447 2.955591 -0.765300 11 1 0 -1.129719 3.555565 0.436677 12 1 0 1.649036 2.383660 0.617522 13 1 0 0.272768 -1.065321 1.229134 14 1 0 1.397292 -0.157197 0.149067 15 1 0 -0.048359 0.434946 -1.361348 16 1 0 -1.380113 -0.539435 -0.624440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370606 0.000000 3 C 2.420934 1.386023 0.000000 4 C 3.236477 2.823929 2.149996 0.000000 5 C 2.830656 2.777798 2.785167 1.370523 0.000000 6 C 2.161084 2.792208 3.239792 2.416804 1.390209 7 H 1.073530 2.128925 3.389255 4.142975 3.471555 8 H 2.104725 1.077825 2.104634 3.415565 3.190439 9 H 3.420333 3.193313 3.342705 2.110220 1.076705 10 H 2.408883 3.255285 3.531695 2.740708 2.142056 11 H 2.602581 3.373161 4.093478 3.365694 2.119478 12 H 1.074369 2.109677 2.705843 3.408262 3.226723 13 H 3.377800 2.131782 1.073401 2.575074 3.354709 14 H 2.748065 2.136677 1.074359 2.396841 3.252193 15 H 3.428459 3.238737 2.427909 1.073940 2.114510 16 H 4.130205 3.445819 2.565559 1.073757 2.125220 6 7 8 9 10 6 C 0.000000 7 H 2.599274 0.000000 8 H 3.348787 2.438924 0.000000 9 H 2.109424 3.861064 3.250108 0.000000 10 H 1.073611 2.937921 4.032358 3.054836 0.000000 11 H 1.073912 2.599610 3.690313 2.392536 1.814134 12 H 2.415280 1.808006 3.045308 4.042061 2.161393 13 H 4.089315 4.253471 2.410078 3.675823 4.492117 14 H 3.532809 3.798358 3.050100 4.029593 3.497996 15 H 2.707450 4.416576 4.053842 3.050412 2.593823 16 H 3.385247 5.016462 3.835030 2.439856 3.794029 11 12 13 14 15 11 H 0.000000 12 H 3.021183 0.000000 13 H 4.893623 3.763463 0.000000 14 H 4.500346 2.595916 1.804380 0.000000 15 H 3.760386 3.254929 3.010734 2.172992 0.000000 16 H 4.237651 4.388928 2.538564 2.908333 1.807213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152361 1.141251 -0.212815 2 6 0 1.388688 -0.059047 0.405241 3 6 0 0.998031 -1.273551 -0.136450 4 6 0 -1.146145 -1.137265 -0.216566 5 6 0 -1.386685 0.056835 0.411606 6 6 0 -1.003400 1.274098 -0.139796 7 1 0 1.441525 2.063826 0.253776 8 1 0 1.625873 -0.049837 1.456604 9 1 0 -1.622718 0.049329 1.462095 10 1 0 -1.025961 1.416690 -1.203656 11 1 0 -1.149127 2.162686 0.445405 12 1 0 1.120041 1.172813 -1.286234 13 1 0 1.119130 -2.173496 0.435936 14 1 0 1.021060 -1.419800 -1.200558 15 1 0 -1.136066 -1.173361 -1.289852 16 1 0 -1.410851 -2.062773 0.259166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5249917 3.7356203 2.3648966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5052605655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999232 -0.000214 -0.001006 0.039178 Ang= -4.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601569106 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984355 0.004840391 -0.005996186 2 6 0.001925382 -0.013668154 0.005867261 3 6 -0.000888134 0.003070510 -0.002081172 4 6 0.004096023 -0.007715486 0.000776651 5 6 -0.001438756 0.017940542 -0.003153542 6 6 -0.005912522 -0.006546462 0.002188752 7 1 -0.001091516 -0.000523381 0.000381852 8 1 -0.001768633 0.001888789 -0.001990468 9 1 0.002268788 -0.002271534 0.002129842 10 1 -0.000988724 -0.001033638 -0.000492238 11 1 0.001352592 0.001623221 -0.001084534 12 1 0.000684576 0.000081791 0.000857244 13 1 0.001131560 -0.000186073 0.001738013 14 1 0.000600588 0.001461487 0.001247091 15 1 -0.000062736 0.000560620 0.000034462 16 1 -0.000892844 0.000477377 -0.000423028 ------------------------------------------------------------------- Cartesian Forces: Max 0.017940542 RMS 0.004181819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008432138 RMS 0.001813840 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19774 0.00030 0.01308 0.01726 0.01800 Eigenvalues --- 0.02249 0.02638 0.02828 0.03198 0.03995 Eigenvalues --- 0.04282 0.04526 0.05611 0.05643 0.05902 Eigenvalues --- 0.06271 0.06520 0.07069 0.07312 0.07838 Eigenvalues --- 0.08023 0.09318 0.10364 0.12566 0.15670 Eigenvalues --- 0.15933 0.19624 0.30388 0.31363 0.36120 Eigenvalues --- 0.38013 0.38177 0.38240 0.38542 0.38722 Eigenvalues --- 0.38794 0.38937 0.38955 0.41256 0.41333 Eigenvalues --- 0.43558 0.502141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59383 -0.54154 -0.23658 -0.22445 0.21082 R13 D35 D4 D17 D3 1 0.20558 -0.11984 0.11428 0.10739 0.10473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06404 0.21082 -0.00115 -0.19774 2 R2 -0.57969 -0.54154 -0.00027 0.00030 3 R3 0.00417 -0.00198 0.00224 0.01308 4 R4 0.00346 -0.00242 -0.00344 0.01726 5 R5 -0.06568 -0.23658 -0.00176 0.01800 6 R6 0.00000 0.00293 -0.00154 0.02249 7 R7 0.57965 0.59383 -0.00031 0.02638 8 R8 -0.00417 0.00105 -0.00042 0.02828 9 R9 -0.00346 0.00333 0.00100 0.03198 10 R10 -0.06353 -0.22445 -0.00040 0.03995 11 R11 -0.00346 0.00268 -0.00099 0.04282 12 R12 -0.00417 0.00116 -0.00050 0.04526 13 R13 0.06529 0.20558 -0.00001 0.05611 14 R14 0.00000 -0.00113 -0.00124 0.05643 15 R15 0.00346 -0.00231 0.00114 0.05902 16 R16 0.00417 -0.00217 0.00088 0.06271 17 A1 0.10766 0.09682 -0.00123 0.06520 18 A2 -0.04637 -0.04227 0.00294 0.07069 19 A3 -0.01550 -0.02924 0.00146 0.07312 20 A4 0.04612 0.01379 -0.00113 0.07838 21 A5 0.00771 0.03235 0.00001 0.08023 22 A6 -0.01655 0.00300 0.00223 0.09318 23 A7 0.00375 0.01251 -0.00260 0.10364 24 A8 -0.01214 -0.00447 -0.00080 0.12566 25 A9 0.00834 -0.01007 0.00139 0.15670 26 A10 -0.10893 -0.09683 0.00815 0.15933 27 A11 0.04427 0.03163 -0.00091 0.19624 28 A12 0.01925 0.03367 0.00235 0.30388 29 A13 -0.04566 -0.00069 -0.00117 0.31363 30 A14 -0.00706 -0.01085 0.00053 0.36120 31 A15 0.01605 -0.01191 0.00035 0.38013 32 A16 -0.10801 -0.08040 0.00025 0.38177 33 A17 -0.00711 -0.02061 0.00000 0.38240 34 A18 -0.04642 -0.01950 -0.00010 0.38542 35 A19 0.01763 0.03444 -0.00092 0.38722 36 A20 0.04375 0.03653 0.00035 0.38794 37 A21 0.01666 -0.01360 -0.00039 0.38937 38 A22 -0.00365 -0.00750 0.00008 0.38955 39 A23 0.01234 0.01209 0.00145 0.41256 40 A24 -0.00862 -0.01072 -0.00588 0.41333 41 A25 0.10876 0.09502 0.01092 0.43558 42 A26 0.00783 0.04100 0.00004 0.50214 43 A27 0.04738 -0.01198 0.000001000.00000 44 A28 -0.02021 -0.03380 0.000001000.00000 45 A29 -0.04475 -0.02744 0.000001000.00000 46 A30 -0.01722 -0.00116 0.000001000.00000 47 D1 0.05187 0.03718 0.000001000.00000 48 D2 0.05076 0.04672 0.000001000.00000 49 D3 0.16584 0.10473 0.000001000.00000 50 D4 0.16474 0.11428 0.000001000.00000 51 D5 -0.01519 -0.04866 0.000001000.00000 52 D6 -0.01630 -0.03912 0.000001000.00000 53 D7 -0.00311 0.00600 0.000001000.00000 54 D8 0.00038 0.01627 0.000001000.00000 55 D9 0.01168 0.00918 0.000001000.00000 56 D10 -0.01444 0.00776 0.000001000.00000 57 D11 -0.01094 0.01804 0.000001000.00000 58 D12 0.00036 0.01095 0.000001000.00000 59 D13 -0.00378 -0.00405 0.000001000.00000 60 D14 -0.00029 0.00622 0.000001000.00000 61 D15 0.01102 -0.00087 0.000001000.00000 62 D16 0.05445 0.05355 0.000001000.00000 63 D17 0.16684 0.10739 0.000001000.00000 64 D18 -0.01489 -0.00814 0.000001000.00000 65 D19 0.05216 0.04498 0.000001000.00000 66 D20 0.16455 0.09882 0.000001000.00000 67 D21 -0.01718 -0.01671 0.000001000.00000 68 D22 0.00338 0.00113 0.000001000.00000 69 D23 0.00267 0.01856 0.000001000.00000 70 D24 0.01299 -0.00182 0.000001000.00000 71 D25 -0.01070 -0.00280 0.000001000.00000 72 D26 -0.01141 0.01463 0.000001000.00000 73 D27 -0.00109 -0.00575 0.000001000.00000 74 D28 0.00062 -0.01724 0.000001000.00000 75 D29 -0.00008 0.00020 0.000001000.00000 76 D30 0.01024 -0.02018 0.000001000.00000 77 D31 -0.05271 -0.05563 0.000001000.00000 78 D32 -0.05158 -0.03024 0.000001000.00000 79 D33 0.01520 0.00656 0.000001000.00000 80 D34 0.01634 0.03195 0.000001000.00000 81 D35 -0.16637 -0.11984 0.000001000.00000 82 D36 -0.16524 -0.09445 0.000001000.00000 83 D37 -0.05605 -0.03657 0.000001000.00000 84 D38 0.01440 0.06081 0.000001000.00000 85 D39 -0.16595 -0.07255 0.000001000.00000 86 D40 -0.05375 -0.05783 0.000001000.00000 87 D41 0.01670 0.03954 0.000001000.00000 88 D42 -0.16365 -0.09382 0.000001000.00000 RFO step: Lambda0=6.711437053D-06 Lambda=-2.44413505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03271039 RMS(Int)= 0.00087273 Iteration 2 RMS(Cart)= 0.00084362 RMS(Int)= 0.00035820 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00035820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59007 0.00632 0.00000 0.02904 0.02908 2.61915 R2 4.08386 0.00088 0.00000 -0.04044 -0.04039 4.04346 R3 2.02868 -0.00007 0.00000 0.00018 0.00018 2.02886 R4 2.03026 -0.00013 0.00000 0.00009 0.00009 2.03035 R5 2.61920 -0.00451 0.00000 -0.01033 -0.01026 2.60894 R6 2.03679 -0.00094 0.00000 -0.00340 -0.00340 2.03340 R7 4.06290 0.00100 0.00000 -0.01863 -0.01867 4.04423 R8 2.02843 0.00031 0.00000 0.00213 0.00213 2.03056 R9 2.03024 -0.00052 0.00000 -0.00130 -0.00130 2.02894 R10 2.58991 0.00769 0.00000 0.02915 0.02906 2.61897 R11 2.02945 -0.00004 0.00000 0.00106 0.00106 2.03051 R12 2.02911 0.00007 0.00000 -0.00035 -0.00035 2.02876 R13 2.62712 -0.00843 0.00000 -0.02412 -0.02415 2.60296 R14 2.03468 -0.00065 0.00000 -0.00130 -0.00130 2.03338 R15 2.02883 -0.00058 0.00000 0.00014 0.00014 2.02897 R16 2.02940 0.00020 0.00000 0.00038 0.00038 2.02978 A1 1.78298 0.00188 0.00000 0.01991 0.02003 1.80301 A2 2.10617 -0.00020 0.00000 -0.01344 -0.01353 2.09264 A3 2.07311 -0.00055 0.00000 -0.01057 -0.01179 2.06132 A4 1.77336 -0.00215 0.00000 -0.03143 -0.03144 1.74192 A5 1.57274 0.00123 0.00000 0.05246 0.05258 1.62532 A6 2.00105 0.00029 0.00000 0.00597 0.00627 2.00732 A7 2.14425 -0.00290 0.00000 -0.02929 -0.03005 2.11420 A8 2.06046 -0.00018 0.00000 -0.01188 -0.01270 2.04776 A9 2.03839 0.00269 0.00000 0.02096 0.01977 2.05816 A10 1.81328 -0.00055 0.00000 -0.01200 -0.01173 1.80155 A11 2.08800 -0.00139 0.00000 -0.01705 -0.01717 2.07083 A12 2.09478 -0.00006 0.00000 -0.01142 -0.01150 2.08328 A13 1.75741 0.00186 0.00000 0.02917 0.02911 1.78651 A14 1.56389 0.00051 0.00000 0.02479 0.02461 1.58850 A15 1.99502 0.00069 0.00000 0.01002 0.00923 2.00425 A16 1.78563 0.00138 0.00000 0.01672 0.01676 1.80239 A17 1.59655 0.00069 0.00000 0.01018 0.01037 1.60691 A18 1.74641 -0.00097 0.00000 0.00262 0.00259 1.74900 A19 2.08174 -0.00136 0.00000 -0.02159 -0.02179 2.05995 A20 2.09976 0.00042 0.00000 0.00243 0.00225 2.10201 A21 1.99998 0.00038 0.00000 0.00474 0.00458 2.00456 A22 2.13259 -0.00105 0.00000 -0.02509 -0.02568 2.10691 A23 2.07098 -0.00153 0.00000 -0.01819 -0.01849 2.05249 A24 2.04151 0.00221 0.00000 0.02797 0.02719 2.06869 A25 1.80760 -0.00059 0.00000 -0.00530 -0.00527 1.80234 A26 1.56644 0.00035 0.00000 0.01837 0.01837 1.58481 A27 1.77689 0.00043 0.00000 0.00164 0.00153 1.77842 A28 2.09848 -0.00084 0.00000 -0.02499 -0.02497 2.07351 A29 2.06116 0.00113 0.00000 0.02931 0.02928 2.09044 A30 2.01222 -0.00045 0.00000 -0.01343 -0.01347 1.99875 D1 1.15945 0.00152 0.00000 0.02260 0.02304 1.18249 D2 -1.67179 0.00251 0.00000 0.09491 0.09451 -1.57729 D3 3.10610 0.00008 0.00000 -0.00863 -0.00820 3.09790 D4 0.27485 0.00108 0.00000 0.06368 0.06327 0.33811 D5 -0.53224 -0.00086 0.00000 -0.04761 -0.04700 -0.57924 D6 2.91969 0.00013 0.00000 0.02470 0.02447 2.94416 D7 -0.07634 -0.00023 0.00000 -0.01792 -0.01827 -0.09461 D8 -2.19041 0.00063 0.00000 0.00365 0.00329 -2.18713 D9 2.07132 0.00097 0.00000 0.01305 0.01265 2.08397 D10 -2.26220 0.00011 0.00000 0.00168 0.00158 -2.26062 D11 1.90692 0.00097 0.00000 0.02325 0.02313 1.93005 D12 -0.11454 0.00131 0.00000 0.03264 0.03250 -0.08204 D13 2.00989 -0.00025 0.00000 -0.01329 -0.01275 1.99714 D14 -0.10418 0.00060 0.00000 0.00827 0.00880 -0.09537 D15 -2.12563 0.00094 0.00000 0.01767 0.01817 -2.10747 D16 -1.09359 0.00116 0.00000 0.01366 0.01402 -1.07957 D17 -3.03327 -0.00009 0.00000 -0.00602 -0.00570 -3.03898 D18 0.61234 0.00142 0.00000 0.03228 0.03254 0.64488 D19 1.74131 -0.00028 0.00000 -0.06310 -0.06329 1.67802 D20 -0.19838 -0.00153 0.00000 -0.08278 -0.08301 -0.28139 D21 -2.83595 -0.00003 0.00000 -0.04448 -0.04476 -2.88071 D22 -0.09330 0.00159 0.00000 -0.01334 -0.01333 -0.10664 D23 2.00837 0.00058 0.00000 -0.03033 -0.03028 1.97809 D24 -2.26247 0.00101 0.00000 -0.02307 -0.02308 -2.28555 D25 2.07799 0.00063 0.00000 -0.02444 -0.02465 2.05333 D26 -2.10353 -0.00038 0.00000 -0.04142 -0.04160 -2.14513 D27 -0.09118 0.00005 0.00000 -0.03417 -0.03440 -0.12558 D28 -2.20361 0.00158 0.00000 -0.00683 -0.00661 -2.21022 D29 -0.10194 0.00057 0.00000 -0.02381 -0.02355 -0.12550 D30 1.91040 0.00100 0.00000 -0.01656 -0.01635 1.89405 D31 1.17572 0.00100 0.00000 0.01863 0.01890 1.19462 D32 -1.66376 0.00208 0.00000 0.07293 0.07238 -1.59139 D33 -0.54821 -0.00024 0.00000 0.00314 0.00369 -0.54452 D34 2.89549 0.00085 0.00000 0.05744 0.05716 2.95265 D35 3.08777 0.00094 0.00000 0.03461 0.03500 3.12277 D36 0.24829 0.00202 0.00000 0.08891 0.08847 0.33676 D37 -1.10555 0.00148 0.00000 0.01342 0.01377 -1.09178 D38 0.60113 0.00127 0.00000 0.02412 0.02447 0.62561 D39 -3.05263 0.00081 0.00000 0.00116 0.00147 -3.05116 D40 1.73874 -0.00018 0.00000 -0.04738 -0.04774 1.69100 D41 -2.83776 -0.00040 0.00000 -0.03667 -0.03703 -2.87479 D42 -0.20835 -0.00085 0.00000 -0.05963 -0.06003 -0.26837 Item Value Threshold Converged? Maximum Force 0.008432 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.109418 0.001800 NO RMS Displacement 0.032752 0.001200 NO Predicted change in Energy=-1.320375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902107 2.233737 1.353103 2 6 0 0.575627 0.953869 1.773021 3 6 0 0.635317 -0.118856 0.905994 4 6 0 -0.797259 0.389168 -0.600567 5 6 0 -1.383344 1.543514 -0.105883 6 6 0 -0.665695 2.716141 -0.020810 7 1 0 0.810169 3.059739 2.032768 8 1 0 -0.051050 0.864257 2.643125 9 1 0 -2.263036 1.434004 0.504003 10 1 0 0.053298 2.939313 -0.786346 11 1 0 -1.107253 3.579376 0.441332 12 1 0 1.668406 2.341849 0.607808 13 1 0 0.282947 -1.075628 1.245152 14 1 0 1.419188 -0.160760 0.173494 15 1 0 -0.032475 0.491749 -1.348321 16 1 0 -1.355546 -0.526552 -0.648816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385995 0.000000 3 C 2.409518 1.380592 0.000000 4 C 3.179168 2.799575 2.140115 0.000000 5 C 2.797916 2.777684 2.803991 1.385901 0.000000 6 C 2.139709 2.804338 3.254045 2.401714 1.377430 7 H 1.073628 2.134753 3.376930 4.080469 3.418226 8 H 2.109061 1.076027 2.110742 3.362153 3.129448 9 H 3.373230 3.146259 3.312616 2.111933 1.076017 10 H 2.407396 3.281033 3.543326 2.694662 2.115473 11 H 2.584492 3.390983 4.114533 3.370323 2.126124 12 H 1.074414 2.116217 2.685378 3.369368 3.234172 13 H 3.368517 2.117348 1.074526 2.592133 3.385517 14 H 2.718908 2.124259 1.073669 2.411271 3.291928 15 H 3.347485 3.213427 2.429140 1.074501 2.115350 16 H 4.089484 3.433128 2.558748 1.073572 2.140263 6 7 8 9 10 6 C 0.000000 7 H 2.552140 0.000000 8 H 3.302092 2.436057 0.000000 9 H 2.114428 3.797990 3.129431 0.000000 10 H 1.073686 2.921431 4.009740 3.048993 0.000000 11 H 1.074115 2.545428 3.651757 2.437700 1.806585 12 H 2.446074 1.811752 3.046690 4.036235 2.215672 13 H 4.108539 4.242589 2.414339 3.650971 4.505494 14 H 3.558237 3.768211 3.051448 4.026324 3.520994 15 H 2.666678 4.328554 4.008833 3.048664 2.512716 16 H 3.374218 4.974204 3.804331 2.448737 3.743792 11 12 13 14 15 11 H 0.000000 12 H 3.043595 0.000000 13 H 4.924210 3.742306 0.000000 14 H 4.521422 2.552213 1.810105 0.000000 15 H 3.727122 3.184699 3.046681 2.202048 0.000000 16 H 4.255434 4.353288 2.563837 2.917044 1.810183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922808 1.295330 -0.227407 2 6 0 1.381083 0.157897 0.418514 3 6 0 1.204328 -1.095783 -0.132014 4 6 0 -0.924559 -1.292012 -0.229100 5 6 0 -1.378735 -0.156610 0.423058 6 6 0 -1.205084 1.091347 -0.133504 7 1 0 1.035010 2.256609 0.237383 8 1 0 1.542011 0.223816 1.480395 9 1 0 -1.554787 -0.226938 1.482242 10 1 0 -1.277385 1.196959 -1.199534 11 1 0 -1.487161 1.966747 0.421321 12 1 0 0.933232 1.306208 -1.301715 13 1 0 1.488571 -1.956556 0.444946 14 1 0 1.283360 -1.219645 -1.195582 15 1 0 -0.914998 -1.287312 -1.303548 16 1 0 -1.046894 -2.260907 0.216806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523025 3.7518950 2.3900744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9385429535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996521 0.000234 0.000866 -0.083334 Ang= 9.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602189351 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794608 -0.003884743 0.004184705 2 6 0.001822992 0.007542190 -0.002245328 3 6 -0.001381203 -0.001680639 0.000858386 4 6 -0.002703652 0.002513316 0.002059396 5 6 0.000299408 -0.008204928 -0.004643598 6 6 0.002500833 0.003242939 0.001393675 7 1 0.000331252 0.000017407 0.000235951 8 1 -0.000010011 -0.000563534 -0.000020606 9 1 0.000378719 0.000633609 0.000405662 10 1 0.000595535 -0.000031845 0.000005411 11 1 -0.000034492 -0.000090499 0.000099260 12 1 -0.000619461 0.001240661 -0.000689319 13 1 0.000322779 -0.000558531 -0.001496732 14 1 -0.000043439 0.000410683 -0.000315123 15 1 -0.000158056 -0.000793474 -0.000331156 16 1 -0.000506596 0.000207387 0.000499415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204928 RMS 0.002225388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004865181 RMS 0.001157512 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19794 0.00254 0.01202 0.01581 0.01760 Eigenvalues --- 0.02221 0.02663 0.02851 0.03209 0.03999 Eigenvalues --- 0.04373 0.04570 0.05615 0.05703 0.05893 Eigenvalues --- 0.06266 0.06535 0.07119 0.07364 0.07819 Eigenvalues --- 0.08074 0.09453 0.10453 0.12246 0.15666 Eigenvalues --- 0.16998 0.19679 0.30390 0.31590 0.36128 Eigenvalues --- 0.38013 0.38180 0.38240 0.38542 0.38729 Eigenvalues --- 0.38797 0.38939 0.38955 0.41273 0.41739 Eigenvalues --- 0.44742 0.502301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59264 -0.54231 -0.23563 -0.22492 0.21173 R13 D35 D4 D17 D3 1 0.20466 -0.11939 0.11537 0.10600 0.10508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.21173 0.00036 -0.19794 2 R2 -0.57918 -0.54231 0.00130 0.00254 3 R3 0.00417 -0.00197 -0.00020 0.01202 4 R4 0.00345 -0.00238 -0.00005 0.01581 5 R5 -0.06505 -0.23563 -0.00013 0.01760 6 R6 0.00000 0.00294 -0.00012 0.02221 7 R7 0.57865 0.59264 -0.00016 0.02663 8 R8 -0.00417 0.00108 -0.00024 0.02851 9 R9 -0.00346 0.00333 -0.00025 0.03209 10 R10 -0.06438 -0.22492 0.00046 0.03999 11 R11 -0.00346 0.00268 0.00060 0.04373 12 R12 -0.00418 0.00117 0.00074 0.04570 13 R13 0.06468 0.20466 -0.00020 0.05615 14 R14 0.00000 -0.00112 0.00078 0.05703 15 R15 0.00345 -0.00230 -0.00016 0.05893 16 R16 0.00416 -0.00215 -0.00036 0.06266 17 A1 0.10943 0.09829 0.00036 0.06535 18 A2 -0.04649 -0.04251 -0.00062 0.07119 19 A3 -0.02065 -0.03495 -0.00086 0.07364 20 A4 0.04597 0.01280 -0.00018 0.07819 21 A5 0.00886 0.03569 -0.00069 0.08074 22 A6 -0.01907 0.00150 -0.00133 0.09453 23 A7 0.00628 0.01405 0.00150 0.10453 24 A8 -0.01308 -0.00564 0.00014 0.12246 25 A9 0.00691 -0.01107 0.00023 0.15666 26 A10 -0.10704 -0.09463 -0.00516 0.16998 27 A11 0.04592 0.03236 0.00061 0.19679 28 A12 0.02194 0.03534 -0.00101 0.30390 29 A13 -0.04672 -0.00072 0.00287 0.31590 30 A14 -0.01019 -0.01313 -0.00036 0.36128 31 A15 0.01901 -0.01006 -0.00009 0.38013 32 A16 -0.10824 -0.08044 -0.00026 0.38180 33 A17 -0.01002 -0.02326 0.00006 0.38240 34 A18 -0.04499 -0.01832 -0.00012 0.38542 35 A19 0.01923 0.03561 0.00042 0.38729 36 A20 0.04653 0.03832 -0.00024 0.38797 37 A21 0.01829 -0.01223 0.00026 0.38939 38 A22 -0.00642 -0.01072 0.00001 0.38955 39 A23 0.01348 0.01216 -0.00047 0.41273 40 A24 -0.00726 -0.00950 0.00323 0.41739 41 A25 0.10681 0.09334 0.00760 0.44742 42 A26 0.01078 0.04402 -0.00174 0.50230 43 A27 0.04512 -0.01341 0.000001000.00000 44 A28 -0.02142 -0.03530 0.000001000.00000 45 A29 -0.04529 -0.02695 0.000001000.00000 46 A30 -0.01843 -0.00229 0.000001000.00000 47 D1 0.05405 0.04026 0.000001000.00000 48 D2 0.05238 0.05055 0.000001000.00000 49 D3 0.16597 0.10508 0.000001000.00000 50 D4 0.16430 0.11537 0.000001000.00000 51 D5 -0.01387 -0.04796 0.000001000.00000 52 D6 -0.01554 -0.03767 0.000001000.00000 53 D7 -0.00527 0.00255 0.000001000.00000 54 D8 -0.00224 0.01272 0.000001000.00000 55 D9 0.00895 0.00607 0.000001000.00000 56 D10 -0.01339 0.00755 0.000001000.00000 57 D11 -0.01036 0.01772 0.000001000.00000 58 D12 0.00083 0.01107 0.000001000.00000 59 D13 -0.00245 -0.00366 0.000001000.00000 60 D14 0.00058 0.00651 0.000001000.00000 61 D15 0.01176 -0.00014 0.000001000.00000 62 D16 0.05706 0.05560 0.000001000.00000 63 D17 0.16634 0.10600 0.000001000.00000 64 D18 -0.01280 -0.00589 0.000001000.00000 65 D19 0.05453 0.04644 0.000001000.00000 66 D20 0.16381 0.09685 0.000001000.00000 67 D21 -0.01533 -0.01505 0.000001000.00000 68 D22 0.00422 0.00040 0.000001000.00000 69 D23 0.00243 0.01669 0.000001000.00000 70 D24 0.01328 -0.00321 0.000001000.00000 71 D25 -0.00988 -0.00379 0.000001000.00000 72 D26 -0.01166 0.01250 0.000001000.00000 73 D27 -0.00081 -0.00740 0.000001000.00000 74 D28 0.00132 -0.01756 0.000001000.00000 75 D29 -0.00046 -0.00127 0.000001000.00000 76 D30 0.01039 -0.02117 0.000001000.00000 77 D31 -0.05508 -0.05698 0.000001000.00000 78 D32 -0.05307 -0.03016 0.000001000.00000 79 D33 0.01318 0.00538 0.000001000.00000 80 D34 0.01519 0.03220 0.000001000.00000 81 D35 -0.16690 -0.11939 0.000001000.00000 82 D36 -0.16489 -0.09257 0.000001000.00000 83 D37 -0.05591 -0.03541 0.000001000.00000 84 D38 0.01309 0.06061 0.000001000.00000 85 D39 -0.16657 -0.07216 0.000001000.00000 86 D40 -0.05382 -0.05818 0.000001000.00000 87 D41 0.01519 0.03784 0.000001000.00000 88 D42 -0.16448 -0.09493 0.000001000.00000 RFO step: Lambda0=6.691094909D-07 Lambda=-9.42783052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04931916 RMS(Int)= 0.00095006 Iteration 2 RMS(Cart)= 0.00128405 RMS(Int)= 0.00028904 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61915 -0.00429 0.00000 -0.00886 -0.00883 2.61033 R2 4.04346 -0.00023 0.00000 0.00466 0.00469 4.04815 R3 2.02886 0.00013 0.00000 0.00032 0.00032 2.02919 R4 2.03035 0.00016 0.00000 -0.00033 -0.00033 2.03001 R5 2.60894 0.00275 0.00000 0.00272 0.00271 2.61165 R6 2.03340 0.00004 0.00000 0.00114 0.00114 2.03454 R7 4.04423 -0.00037 0.00000 -0.00117 -0.00120 4.04303 R8 2.03056 -0.00008 0.00000 -0.00103 -0.00103 2.02953 R9 2.02894 0.00017 0.00000 0.00088 0.00088 2.02982 R10 2.61897 -0.00463 0.00000 -0.00840 -0.00839 2.61058 R11 2.03051 0.00004 0.00000 -0.00044 -0.00044 2.03007 R12 2.02876 0.00006 0.00000 0.00036 0.00036 2.02912 R13 2.60296 0.00487 0.00000 0.00822 0.00821 2.61117 R14 2.03338 -0.00014 0.00000 0.00081 0.00081 2.03419 R15 2.02897 0.00039 0.00000 0.00079 0.00079 2.02976 R16 2.02978 -0.00002 0.00000 -0.00044 -0.00044 2.02934 A1 1.80301 -0.00113 0.00000 -0.00290 -0.00378 1.79923 A2 2.09264 -0.00019 0.00000 -0.00331 -0.00320 2.08943 A3 2.06132 0.00101 0.00000 0.01060 0.01058 2.07190 A4 1.74192 0.00153 0.00000 0.01421 0.01472 1.75664 A5 1.62532 -0.00130 0.00000 -0.02117 -0.02096 1.60436 A6 2.00732 -0.00036 0.00000 -0.00248 -0.00247 2.00485 A7 2.11420 0.00258 0.00000 0.00798 0.00744 2.12164 A8 2.04776 -0.00048 0.00000 0.00403 0.00420 2.05196 A9 2.05816 -0.00200 0.00000 -0.00613 -0.00601 2.05215 A10 1.80155 0.00055 0.00000 0.00084 -0.00021 1.80134 A11 2.07083 0.00088 0.00000 0.01330 0.01342 2.08425 A12 2.08328 -0.00034 0.00000 -0.00408 -0.00405 2.07924 A13 1.78651 -0.00106 0.00000 -0.02308 -0.02253 1.76399 A14 1.58850 -0.00009 0.00000 0.00505 0.00533 1.59384 A15 2.00425 -0.00030 0.00000 -0.00089 -0.00100 2.00324 A16 1.80239 -0.00105 0.00000 0.00238 0.00136 1.80375 A17 1.60691 -0.00041 0.00000 -0.01414 -0.01391 1.59301 A18 1.74900 0.00126 0.00000 0.00967 0.01023 1.75923 A19 2.05995 0.00052 0.00000 0.01053 0.01060 2.07054 A20 2.10201 -0.00029 0.00000 -0.00719 -0.00705 2.09496 A21 2.00456 -0.00011 0.00000 -0.00238 -0.00242 2.00214 A22 2.10691 0.00215 0.00000 0.00939 0.00882 2.11573 A23 2.05249 -0.00011 0.00000 0.00481 0.00504 2.05753 A24 2.06869 -0.00214 0.00000 -0.01112 -0.01093 2.05776 A25 1.80234 0.00037 0.00000 0.00261 0.00163 1.80397 A26 1.58481 -0.00011 0.00000 0.00199 0.00221 1.58702 A27 1.77842 -0.00043 0.00000 -0.01043 -0.00995 1.76847 A28 2.07351 0.00016 0.00000 0.00102 0.00105 2.07457 A29 2.09044 -0.00015 0.00000 -0.00195 -0.00178 2.08865 A30 1.99875 0.00008 0.00000 0.00419 0.00412 2.00287 D1 1.18249 -0.00154 0.00000 -0.03331 -0.03368 1.14882 D2 -1.57729 -0.00135 0.00000 -0.04897 -0.04915 -1.62644 D3 3.09790 -0.00051 0.00000 -0.01920 -0.01952 3.07838 D4 0.33811 -0.00032 0.00000 -0.03486 -0.03499 0.30313 D5 -0.57924 0.00032 0.00000 -0.01015 -0.01015 -0.58939 D6 2.94416 0.00050 0.00000 -0.02582 -0.02562 2.91854 D7 -0.09461 0.00001 0.00000 0.07337 0.07332 -0.02129 D8 -2.18713 -0.00018 0.00000 0.07136 0.07135 -2.11577 D9 2.08397 -0.00019 0.00000 0.06778 0.06774 2.15171 D10 -2.26062 0.00001 0.00000 0.07233 0.07228 -2.18834 D11 1.93005 -0.00018 0.00000 0.07032 0.07031 2.00036 D12 -0.08204 -0.00019 0.00000 0.06674 0.06670 -0.01534 D13 1.99714 0.00045 0.00000 0.07745 0.07746 2.07460 D14 -0.09537 0.00025 0.00000 0.07544 0.07549 -0.01988 D15 -2.10747 0.00024 0.00000 0.07186 0.07188 -2.03559 D16 -1.07957 -0.00055 0.00000 -0.04685 -0.04654 -1.12611 D17 -3.03898 -0.00004 0.00000 -0.02525 -0.02486 -3.06384 D18 0.64488 -0.00043 0.00000 -0.04164 -0.04163 0.60325 D19 1.67802 -0.00041 0.00000 -0.02894 -0.02892 1.64911 D20 -0.28139 0.00010 0.00000 -0.00734 -0.00724 -0.28862 D21 -2.88071 -0.00029 0.00000 -0.02373 -0.02401 -2.90472 D22 -0.10664 -0.00028 0.00000 0.08001 0.08000 -0.02664 D23 1.97809 -0.00005 0.00000 0.08728 0.08724 2.06533 D24 -2.28555 -0.00008 0.00000 0.08299 0.08295 -2.20260 D25 2.05333 0.00047 0.00000 0.08522 0.08523 2.13856 D26 -2.14513 0.00071 0.00000 0.09249 0.09248 -2.05265 D27 -0.12558 0.00067 0.00000 0.08820 0.08819 -0.03740 D28 -2.21022 0.00000 0.00000 0.08269 0.08272 -2.12750 D29 -0.12550 0.00024 0.00000 0.08996 0.08997 -0.03553 D30 1.89405 0.00020 0.00000 0.08567 0.08568 1.97973 D31 1.19462 -0.00169 0.00000 -0.04472 -0.04506 1.14957 D32 -1.59139 -0.00091 0.00000 -0.05197 -0.05211 -1.64350 D33 -0.54452 -0.00077 0.00000 -0.03289 -0.03288 -0.57741 D34 2.95265 0.00001 0.00000 -0.04014 -0.03994 2.91271 D35 3.12277 -0.00101 0.00000 -0.03430 -0.03463 3.08814 D36 0.33676 -0.00023 0.00000 -0.04155 -0.04169 0.29507 D37 -1.09178 -0.00029 0.00000 -0.03438 -0.03403 -1.12581 D38 0.62561 -0.00015 0.00000 -0.03015 -0.03011 0.59550 D39 -3.05116 0.00006 0.00000 -0.02224 -0.02189 -3.07305 D40 1.69100 -0.00066 0.00000 -0.02385 -0.02380 1.66721 D41 -2.87479 -0.00052 0.00000 -0.01962 -0.01987 -2.89467 D42 -0.26837 -0.00031 0.00000 -0.01170 -0.01166 -0.28003 Item Value Threshold Converged? Maximum Force 0.004865 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.132142 0.001800 NO RMS Displacement 0.049307 0.001200 NO Predicted change in Energy=-5.394371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886251 2.243307 1.389811 2 6 0 0.574450 0.952093 1.768764 3 6 0 0.658316 -0.102858 0.879925 4 6 0 -0.830022 0.370402 -0.582348 5 6 0 -1.379443 1.546277 -0.109179 6 6 0 -0.635733 2.709004 -0.043950 7 1 0 0.755023 3.049123 2.087296 8 1 0 -0.050251 0.824502 2.636293 9 1 0 -2.263839 1.479123 0.500798 10 1 0 0.106539 2.892725 -0.798254 11 1 0 -1.067704 3.592889 0.386594 12 1 0 1.665318 2.394785 0.665868 13 1 0 0.339364 -1.080426 1.189865 14 1 0 1.429916 -0.096963 0.132686 15 1 0 -0.086875 0.424243 -1.356223 16 1 0 -1.409910 -0.533303 -0.578890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381325 0.000000 3 C 2.411727 1.382024 0.000000 4 C 3.216019 2.799756 2.139478 0.000000 5 C 2.804673 2.774423 2.801863 1.381461 0.000000 6 C 2.142189 2.799501 3.230275 2.407630 1.381772 7 H 1.073800 2.128757 3.376697 4.100599 3.411597 8 H 2.108023 1.076633 2.108766 3.342739 3.134538 9 H 3.361159 3.152996 3.344457 2.111469 1.076448 10 H 2.411912 3.251857 3.477680 2.699236 2.120351 11 H 2.577936 3.403067 4.108658 3.373391 2.128754 12 H 1.074237 2.118428 2.701499 3.447157 3.254418 13 H 3.374354 2.126387 1.073980 2.571595 3.397260 14 H 2.711604 2.123462 1.074135 2.415992 3.263622 15 H 3.434628 3.237517 2.415264 1.074266 2.117737 16 H 4.105813 3.414024 2.567291 1.073762 2.132183 6 7 8 9 10 6 C 0.000000 7 H 2.567507 0.000000 8 H 3.328339 2.428745 0.000000 9 H 2.111892 3.754385 3.144652 0.000000 10 H 1.074102 2.961653 4.012262 3.050328 0.000000 11 H 1.073881 2.551549 3.709491 2.431418 1.809127 12 H 2.428458 1.810319 3.048204 4.037817 2.195766 13 H 4.102790 4.246331 2.423367 3.715207 4.448904 14 H 3.488775 3.764815 3.050908 4.032788 3.399442 15 H 2.691364 4.410965 4.012697 3.049668 2.538138 16 H 3.376101 4.962787 3.745625 2.438191 3.753053 11 12 13 14 15 11 H 0.000000 12 H 2.997141 0.000000 13 H 4.946206 3.756304 0.000000 14 H 4.462911 2.559005 1.809456 0.000000 15 H 3.746966 3.322961 2.988021 2.188414 0.000000 16 H 4.251437 4.424946 2.547115 2.959957 1.808747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049546 1.220670 -0.189597 2 6 0 1.385857 0.026615 0.418011 3 6 0 1.092578 -1.190569 -0.167172 4 6 0 -1.046578 -1.218395 -0.191778 5 6 0 -1.388056 -0.026560 0.417613 6 6 0 -1.092313 1.188699 -0.169732 7 1 0 1.238853 2.147922 0.317760 8 1 0 1.560072 0.039854 1.480373 9 1 0 -1.583559 -0.040161 1.476071 10 1 0 -1.120850 1.267654 -1.240548 11 1 0 -1.311981 2.099894 0.354377 12 1 0 1.074782 1.279096 -1.261948 13 1 0 1.304453 -2.097611 0.367446 14 1 0 1.130785 -1.279174 -1.236964 15 1 0 -1.057432 -1.269575 -1.264769 16 1 0 -1.241322 -2.150659 0.304129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398826 3.7586058 2.3843179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8841757105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998944 -0.000131 0.000483 0.045932 Ang= -5.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602729258 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697642 -0.000532117 0.001059951 2 6 0.001795069 0.000058648 -0.000230969 3 6 -0.001202168 0.000024507 0.000705655 4 6 -0.000067773 -0.000321965 0.000827217 5 6 -0.000073356 0.000700426 -0.002942283 6 6 -0.000309077 -0.000422064 0.000769656 7 1 0.000278601 0.000042033 0.000066526 8 1 -0.000129739 0.000066491 -0.000495899 9 1 0.000847310 -0.000196164 0.000562211 10 1 -0.000136352 0.000029342 -0.000074878 11 1 0.000048365 0.000088252 -0.000039220 12 1 -0.000230213 0.000385945 -0.000173495 13 1 0.000412923 -0.000195004 -0.000140711 14 1 0.000096287 0.000202583 0.000237849 15 1 -0.000260272 -0.000113086 -0.000196622 16 1 -0.000371963 0.000182173 0.000065010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942283 RMS 0.000649522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031208 RMS 0.000291354 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19795 0.00289 0.01267 0.01644 0.01824 Eigenvalues --- 0.02206 0.02675 0.02860 0.03201 0.03979 Eigenvalues --- 0.04406 0.04567 0.05613 0.05719 0.05875 Eigenvalues --- 0.06260 0.06539 0.07132 0.07355 0.07797 Eigenvalues --- 0.08105 0.09474 0.10472 0.12318 0.15695 Eigenvalues --- 0.17177 0.19673 0.30417 0.31493 0.36132 Eigenvalues --- 0.38013 0.38181 0.38241 0.38542 0.38730 Eigenvalues --- 0.38797 0.38940 0.38956 0.41225 0.41752 Eigenvalues --- 0.44922 0.502141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59295 -0.54221 -0.23588 -0.22478 0.21096 R13 D35 D4 D17 D3 1 0.20535 -0.11962 0.11469 0.10639 0.10507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.21096 0.00006 -0.19795 2 R2 -0.57938 -0.54221 0.00034 0.00289 3 R3 0.00417 -0.00196 -0.00019 0.01267 4 R4 0.00345 -0.00238 -0.00009 0.01644 5 R5 -0.06475 -0.23588 -0.00011 0.01824 6 R6 0.00000 0.00287 0.00024 0.02206 7 R7 0.57894 0.59295 -0.00018 0.02675 8 R8 -0.00417 0.00107 -0.00020 0.02860 9 R9 -0.00346 0.00330 0.00013 0.03201 10 R10 -0.06459 -0.22478 0.00021 0.03979 11 R11 -0.00346 0.00264 0.00021 0.04406 12 R12 -0.00418 0.00119 0.00017 0.04567 13 R13 0.06472 0.20535 -0.00009 0.05613 14 R14 0.00000 -0.00113 0.00036 0.05719 15 R15 0.00345 -0.00233 0.00009 0.05875 16 R16 0.00416 -0.00216 0.00011 0.06260 17 A1 0.10850 0.09633 0.00004 0.06539 18 A2 -0.04547 -0.04128 0.00015 0.07132 19 A3 -0.02031 -0.03455 0.00011 0.07355 20 A4 0.04597 0.01348 -0.00012 0.07797 21 A5 0.00888 0.03589 -0.00020 0.08105 22 A6 -0.01834 0.00175 -0.00026 0.09474 23 A7 0.00135 0.00958 -0.00004 0.10472 24 A8 -0.01079 -0.00340 -0.00013 0.12318 25 A9 0.00944 -0.00868 0.00038 0.15695 26 A10 -0.10785 -0.09559 -0.00049 0.17177 27 A11 0.04524 0.03189 0.00008 0.19673 28 A12 0.02059 0.03449 0.00015 0.30417 29 A13 -0.04616 0.00055 0.00171 0.31493 30 A14 -0.00935 -0.01319 -0.00003 0.36132 31 A15 0.01810 -0.01077 0.00003 0.38013 32 A16 -0.10802 -0.08004 -0.00010 0.38181 33 A17 -0.00939 -0.02272 0.00002 0.38241 34 A18 -0.04543 -0.01908 -0.00017 0.38542 35 A19 0.01957 0.03612 0.00001 0.38730 36 A20 0.04598 0.03777 -0.00005 0.38797 37 A21 0.01792 -0.01246 0.00001 0.38940 38 A22 -0.00143 -0.00566 -0.00003 0.38956 39 A23 0.01091 0.00974 -0.00107 0.41225 40 A24 -0.00957 -0.01148 0.00072 0.41752 41 A25 0.10806 0.09565 -0.00017 0.44922 42 A26 0.00946 0.04240 -0.00129 0.50214 43 A27 0.04570 -0.01354 0.000001000.00000 44 A28 -0.02013 -0.03422 0.000001000.00000 45 A29 -0.04596 -0.02788 0.000001000.00000 46 A30 -0.01805 -0.00180 0.000001000.00000 47 D1 0.05458 0.04032 0.000001000.00000 48 D2 0.05272 0.04993 0.000001000.00000 49 D3 0.16619 0.10507 0.000001000.00000 50 D4 0.16433 0.11469 0.000001000.00000 51 D5 -0.01382 -0.04821 0.000001000.00000 52 D6 -0.01568 -0.03860 0.000001000.00000 53 D7 -0.00143 0.00561 0.000001000.00000 54 D8 -0.00003 0.01424 0.000001000.00000 55 D9 0.01114 0.00789 0.000001000.00000 56 D10 -0.01213 0.00828 0.000001000.00000 57 D11 -0.01073 0.01692 0.000001000.00000 58 D12 0.00044 0.01057 0.000001000.00000 59 D13 -0.00120 -0.00331 0.000001000.00000 60 D14 0.00021 0.00532 0.000001000.00000 61 D15 0.01137 -0.00103 0.000001000.00000 62 D16 0.05575 0.05563 0.000001000.00000 63 D17 0.16668 0.10639 0.000001000.00000 64 D18 -0.01357 -0.00633 0.000001000.00000 65 D19 0.05356 0.04708 0.000001000.00000 66 D20 0.16449 0.09784 0.000001000.00000 67 D21 -0.01576 -0.01488 0.000001000.00000 68 D22 0.00078 -0.00200 0.000001000.00000 69 D23 0.00098 0.01613 0.000001000.00000 70 D24 0.01201 -0.00388 0.000001000.00000 71 D25 -0.01119 -0.00441 0.000001000.00000 72 D26 -0.01099 0.01371 0.000001000.00000 73 D27 0.00004 -0.00630 0.000001000.00000 74 D28 -0.00025 -0.01840 0.000001000.00000 75 D29 -0.00005 -0.00028 0.000001000.00000 76 D30 0.01098 -0.02029 0.000001000.00000 77 D31 -0.05510 -0.05689 0.000001000.00000 78 D32 -0.05297 -0.03085 0.000001000.00000 79 D33 0.01338 0.00548 0.000001000.00000 80 D34 0.01551 0.03152 0.000001000.00000 81 D35 -0.16674 -0.11962 0.000001000.00000 82 D36 -0.16461 -0.09358 0.000001000.00000 83 D37 -0.05486 -0.03428 0.000001000.00000 84 D38 0.01398 0.06174 0.000001000.00000 85 D39 -0.16612 -0.07157 0.000001000.00000 86 D40 -0.05306 -0.05624 0.000001000.00000 87 D41 0.01579 0.03978 0.000001000.00000 88 D42 -0.16431 -0.09353 0.000001000.00000 RFO step: Lambda0=1.591998081D-08 Lambda=-7.60057608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507668 RMS(Int)= 0.00009406 Iteration 2 RMS(Cart)= 0.00012261 RMS(Int)= 0.00002761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61033 -0.00043 0.00000 -0.00018 -0.00017 2.61015 R2 4.04815 0.00041 0.00000 -0.00423 -0.00423 4.04392 R3 2.02919 0.00004 0.00000 0.00008 0.00008 2.02927 R4 2.03001 0.00000 0.00000 -0.00007 -0.00007 2.02995 R5 2.61165 -0.00028 0.00000 -0.00082 -0.00082 2.61083 R6 2.03454 -0.00033 0.00000 0.00002 0.00002 2.03456 R7 4.04303 0.00050 0.00000 -0.00147 -0.00147 4.04156 R8 2.02953 0.00001 0.00000 -0.00014 -0.00014 2.02939 R9 2.02982 -0.00010 0.00000 0.00000 0.00000 2.02982 R10 2.61058 -0.00037 0.00000 0.00032 0.00033 2.61091 R11 2.03007 -0.00004 0.00000 -0.00006 -0.00006 2.03001 R12 2.02912 0.00005 0.00000 0.00025 0.00025 2.02937 R13 2.61117 -0.00032 0.00000 -0.00181 -0.00182 2.60935 R14 2.03419 -0.00037 0.00000 -0.00049 -0.00049 2.03370 R15 2.02976 -0.00004 0.00000 0.00008 0.00008 2.02984 R16 2.02934 0.00004 0.00000 -0.00009 -0.00009 2.02925 A1 1.79923 -0.00010 0.00000 0.00153 0.00145 1.80068 A2 2.08943 -0.00004 0.00000 0.00090 0.00091 2.09034 A3 2.07190 0.00025 0.00000 0.00180 0.00181 2.07371 A4 1.75664 0.00037 0.00000 0.00148 0.00152 1.75816 A5 1.60436 -0.00042 0.00000 -0.00461 -0.00460 1.59976 A6 2.00485 -0.00014 0.00000 -0.00209 -0.00210 2.00275 A7 2.12164 0.00091 0.00000 0.00074 0.00068 2.12232 A8 2.05196 -0.00045 0.00000 -0.00029 -0.00026 2.05170 A9 2.05215 -0.00053 0.00000 -0.00098 -0.00096 2.05119 A10 1.80134 0.00012 0.00000 -0.00007 -0.00018 1.80116 A11 2.08425 0.00003 0.00000 0.00333 0.00336 2.08760 A12 2.07924 -0.00013 0.00000 -0.00369 -0.00368 2.07555 A13 1.76399 0.00021 0.00000 -0.00272 -0.00267 1.76132 A14 1.59384 -0.00007 0.00000 0.00344 0.00347 1.59731 A15 2.00324 -0.00004 0.00000 -0.00010 -0.00011 2.00313 A16 1.80375 -0.00025 0.00000 -0.00090 -0.00100 1.80276 A17 1.59301 0.00019 0.00000 0.00101 0.00104 1.59404 A18 1.75923 0.00033 0.00000 0.00500 0.00505 1.76428 A19 2.07054 -0.00005 0.00000 0.00214 0.00215 2.07269 A20 2.09496 -0.00009 0.00000 -0.00416 -0.00415 2.09081 A21 2.00214 0.00002 0.00000 -0.00032 -0.00034 2.00181 A22 2.11573 0.00103 0.00000 0.00472 0.00468 2.12041 A23 2.05753 -0.00057 0.00000 -0.00395 -0.00394 2.05359 A24 2.05776 -0.00061 0.00000 -0.00268 -0.00267 2.05509 A25 1.80397 0.00002 0.00000 -0.00138 -0.00147 1.80250 A26 1.58702 0.00009 0.00000 0.00633 0.00635 1.59337 A27 1.76847 -0.00002 0.00000 -0.00898 -0.00892 1.75954 A28 2.07457 -0.00005 0.00000 -0.00063 -0.00063 2.07394 A29 2.08865 0.00004 0.00000 0.00352 0.00351 2.09216 A30 2.00287 -0.00004 0.00000 -0.00084 -0.00083 2.00203 D1 1.14882 -0.00052 0.00000 -0.01131 -0.01135 1.13746 D2 -1.62644 -0.00016 0.00000 -0.00947 -0.00949 -1.63593 D3 3.07838 -0.00015 0.00000 -0.00799 -0.00802 3.07036 D4 0.30313 0.00021 0.00000 -0.00615 -0.00616 0.29697 D5 -0.58939 -0.00005 0.00000 -0.00734 -0.00735 -0.59674 D6 2.91854 0.00031 0.00000 -0.00550 -0.00548 2.91306 D7 -0.02129 -0.00003 0.00000 0.02164 0.02164 0.00034 D8 -2.11577 0.00000 0.00000 0.02071 0.02071 -2.09506 D9 2.15171 0.00002 0.00000 0.02114 0.02116 2.17287 D10 -2.18834 -0.00010 0.00000 0.01946 0.01945 -2.16889 D11 2.00036 -0.00007 0.00000 0.01853 0.01853 2.01889 D12 -0.01534 -0.00005 0.00000 0.01896 0.01897 0.00363 D13 2.07460 0.00009 0.00000 0.02245 0.02244 2.09704 D14 -0.01988 0.00012 0.00000 0.02152 0.02152 0.00163 D15 -2.03559 0.00014 0.00000 0.02195 0.02196 -2.01363 D16 -1.12611 0.00041 0.00000 -0.01119 -0.01118 -1.13729 D17 -3.06384 0.00004 0.00000 -0.00934 -0.00931 -3.07315 D18 0.60325 0.00036 0.00000 -0.00835 -0.00836 0.59489 D19 1.64911 0.00007 0.00000 -0.01290 -0.01290 1.63621 D20 -0.28862 -0.00030 0.00000 -0.01104 -0.01103 -0.29966 D21 -2.90472 0.00002 0.00000 -0.01005 -0.01008 -2.91480 D22 -0.02664 0.00004 0.00000 0.02565 0.02564 -0.00099 D23 2.06533 0.00001 0.00000 0.02802 0.02801 2.09334 D24 -2.20260 0.00011 0.00000 0.02849 0.02849 -2.17410 D25 2.13856 0.00021 0.00000 0.02817 0.02816 2.16672 D26 -2.05265 0.00017 0.00000 0.03053 0.03053 -2.02213 D27 -0.03740 0.00027 0.00000 0.03101 0.03101 -0.00639 D28 -2.12750 0.00017 0.00000 0.02852 0.02851 -2.09898 D29 -0.03553 0.00014 0.00000 0.03089 0.03088 -0.00464 D30 1.97973 0.00024 0.00000 0.03136 0.03136 2.01109 D31 1.14957 -0.00044 0.00000 -0.01266 -0.01268 1.13689 D32 -1.64350 0.00019 0.00000 -0.00592 -0.00593 -1.64942 D33 -0.57741 -0.00050 0.00000 -0.01402 -0.01402 -0.59143 D34 2.91271 0.00014 0.00000 -0.00729 -0.00726 2.90545 D35 3.08814 -0.00025 0.00000 -0.00903 -0.00907 3.07907 D36 0.29507 0.00038 0.00000 -0.00230 -0.00231 0.29276 D37 -1.12581 0.00030 0.00000 -0.01056 -0.01053 -1.13634 D38 0.59550 0.00040 0.00000 -0.00407 -0.00407 0.59143 D39 -3.07305 0.00029 0.00000 -0.00008 -0.00004 -3.07309 D40 1.66721 -0.00032 0.00000 -0.01754 -0.01753 1.64968 D41 -2.89467 -0.00022 0.00000 -0.01105 -0.01107 -2.90574 D42 -0.28003 -0.00033 0.00000 -0.00706 -0.00704 -0.28707 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.039868 0.001800 NO RMS Displacement 0.015078 0.001200 NO Predicted change in Energy=-3.877646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878199 2.245320 1.399083 2 6 0 0.572706 0.949738 1.767792 3 6 0 0.664391 -0.098474 0.872451 4 6 0 -0.838260 0.364704 -0.577223 5 6 0 -1.375534 1.548949 -0.110522 6 6 0 -0.626027 2.707121 -0.051242 7 1 0 0.734039 3.046886 2.098971 8 1 0 -0.054906 0.812648 2.631780 9 1 0 -2.255694 1.489614 0.505902 10 1 0 0.119415 2.880780 -0.804861 11 1 0 -1.049818 3.597243 0.374440 12 1 0 1.662536 2.408704 0.683519 13 1 0 0.358943 -1.082682 1.174624 14 1 0 1.434178 -0.076202 0.123656 15 1 0 -0.105215 0.403423 -1.361522 16 1 0 -1.427551 -0.532852 -0.557792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381233 0.000000 3 C 2.411727 1.381591 0.000000 4 C 3.223155 2.798604 2.138702 0.000000 5 C 2.800562 2.771779 2.800274 1.381634 0.000000 6 C 2.139953 2.798972 3.223314 2.410107 1.380810 7 H 1.073841 2.129258 3.376759 4.102223 3.402348 8 H 2.107789 1.076645 2.107789 3.333466 3.131520 9 H 3.345168 3.143832 3.344141 2.108958 1.076188 10 H 2.415974 3.248529 3.462128 2.701777 2.119139 11 H 2.568042 3.403424 4.104248 3.376348 2.129973 12 H 1.074202 2.119424 2.705168 3.467187 3.255695 13 H 3.375738 2.127975 1.073905 2.568499 3.403748 14 H 2.706526 2.120818 1.074133 2.418595 3.254296 15 H 3.461304 3.248176 2.415539 1.074234 2.119185 16 H 4.106590 3.406970 2.571089 1.073894 2.129942 6 7 8 9 10 6 C 0.000000 7 H 2.566834 0.000000 8 H 3.333739 2.428608 0.000000 9 H 2.109158 3.728467 3.133865 0.000000 10 H 1.074143 2.972809 4.014730 3.048702 0.000000 11 H 1.073835 2.541465 3.720134 2.431772 1.808640 12 H 2.422075 1.809112 3.048396 4.028499 2.195303 13 H 4.103112 4.248347 2.426284 3.728301 4.436752 14 H 3.467264 3.761083 3.049280 4.026543 3.366673 15 H 2.700945 4.434778 4.014531 3.048220 2.549044 16 H 3.375864 4.954330 3.723963 2.430563 3.755932 11 12 13 14 15 11 H 0.000000 12 H 2.977419 0.000000 13 H 4.952434 3.759031 0.000000 14 H 4.441545 2.557411 1.809328 0.000000 15 H 3.755839 3.365752 2.975901 2.192151 0.000000 16 H 4.250814 4.443225 2.548557 2.976978 1.808637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071061 1.205203 -0.178859 2 6 0 1.385408 -0.000576 0.417032 3 6 0 1.069274 -1.206523 -0.178405 4 6 0 -1.069426 -1.204577 -0.179922 5 6 0 -1.386370 0.000937 0.416058 6 6 0 -1.068892 1.205530 -0.179593 7 1 0 1.271051 2.124191 0.339408 8 1 0 1.559020 -0.000710 1.479587 9 1 0 -1.574843 0.000187 1.475613 10 1 0 -1.092755 1.275637 -1.251180 11 1 0 -1.270409 2.126208 0.335056 12 1 0 1.102547 1.277042 -1.250194 13 1 0 1.271435 -2.124155 0.341550 14 1 0 1.098441 -1.280365 -1.249600 15 1 0 -1.093698 -1.273407 -1.251675 16 1 0 -1.277110 -2.124600 0.333569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372053 3.7656060 2.3853862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9412170135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000002 -0.000415 0.008873 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602772310 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338246 -0.000326414 0.000432188 2 6 0.001439963 0.000020066 0.000483023 3 6 -0.000830798 -0.000021311 0.000314531 4 6 0.000148411 0.000001936 0.000478423 5 6 -0.000879310 0.000369074 -0.002330406 6 6 0.000149934 0.000044489 0.000519762 7 1 0.000249375 -0.000147879 0.000238511 8 1 -0.000042338 0.000085597 -0.000372872 9 1 0.000466000 -0.000087088 0.000612739 10 1 0.000005704 0.000036050 -0.000048585 11 1 -0.000383477 -0.000066769 -0.000224112 12 1 -0.000115168 0.000142398 -0.000138812 13 1 0.000231487 -0.000076902 0.000007832 14 1 0.000106334 -0.000016458 0.000067023 15 1 -0.000057900 -0.000068116 -0.000069280 16 1 -0.000149971 0.000111328 0.000030034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330406 RMS 0.000492909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802595 RMS 0.000211826 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19785 0.00266 0.01230 0.01656 0.01847 Eigenvalues --- 0.02194 0.02684 0.02869 0.03223 0.03977 Eigenvalues --- 0.04435 0.04565 0.05613 0.05738 0.05870 Eigenvalues --- 0.06259 0.06541 0.07146 0.07343 0.07795 Eigenvalues --- 0.08110 0.09481 0.10486 0.12309 0.15692 Eigenvalues --- 0.17252 0.19614 0.30385 0.30909 0.36131 Eigenvalues --- 0.38013 0.38181 0.38241 0.38542 0.38730 Eigenvalues --- 0.38798 0.38940 0.38956 0.40996 0.41721 Eigenvalues --- 0.45030 0.499671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59350 -0.54142 -0.23616 -0.22473 0.21078 R13 D35 D4 D17 D3 1 0.20528 -0.11959 0.11445 0.10718 0.10530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.21078 -0.00011 -0.19785 2 R2 -0.57952 -0.54142 0.00012 0.00266 3 R3 0.00416 -0.00198 -0.00005 0.01230 4 R4 0.00345 -0.00239 -0.00005 0.01656 5 R5 -0.06467 -0.23616 -0.00004 0.01847 6 R6 0.00000 0.00281 0.00007 0.02194 7 R7 0.57889 0.59350 -0.00001 0.02684 8 R8 -0.00417 0.00108 -0.00006 0.02869 9 R9 -0.00346 0.00325 -0.00020 0.03223 10 R10 -0.06468 -0.22473 0.00000 0.03977 11 R11 -0.00347 0.00261 -0.00012 0.04435 12 R12 -0.00418 0.00117 0.00010 0.04565 13 R13 0.06464 0.20528 -0.00006 0.05613 14 R14 0.00000 -0.00110 -0.00013 0.05738 15 R15 0.00345 -0.00238 0.00001 0.05870 16 R16 0.00416 -0.00214 -0.00014 0.06259 17 A1 0.10840 0.09565 0.00003 0.06541 18 A2 -0.04526 -0.04088 -0.00006 0.07146 19 A3 -0.02039 -0.03453 -0.00001 0.07343 20 A4 0.04579 0.01339 0.00004 0.07795 21 A5 0.00881 0.03572 -0.00002 0.08110 22 A6 -0.01816 0.00194 -0.00004 0.09481 23 A7 0.00000 0.00849 0.00023 0.10486 24 A8 -0.01009 -0.00280 0.00009 0.12309 25 A9 0.01005 -0.00810 0.00009 0.15692 26 A10 -0.10794 -0.09585 0.00029 0.17252 27 A11 0.04553 0.03189 -0.00066 0.19614 28 A12 0.02043 0.03486 0.00039 0.30385 29 A13 -0.04610 0.00051 0.00132 0.30909 30 A14 -0.00938 -0.01356 0.00016 0.36131 31 A15 0.01818 -0.01073 -0.00001 0.38013 32 A16 -0.10783 -0.08000 -0.00001 0.38181 33 A17 -0.00942 -0.02239 0.00002 0.38241 34 A18 -0.04576 -0.01993 0.00003 0.38542 35 A19 0.02015 0.03637 0.00001 0.38730 36 A20 0.04598 0.03806 0.00001 0.38798 37 A21 0.01819 -0.01213 0.00004 0.38940 38 A22 -0.00010 -0.00423 0.00004 0.38956 39 A23 0.01015 0.00908 -0.00068 0.40996 40 A24 -0.01016 -0.01215 0.00047 0.41721 41 A25 0.10843 0.09614 0.00004 0.45030 42 A26 0.00897 0.04150 -0.00078 0.49967 43 A27 0.04566 -0.01303 0.000001000.00000 44 A28 -0.01998 -0.03389 0.000001000.00000 45 A29 -0.04555 -0.02827 0.000001000.00000 46 A30 -0.01789 -0.00123 0.000001000.00000 47 D1 0.05451 0.04075 0.000001000.00000 48 D2 0.05262 0.04991 0.000001000.00000 49 D3 0.16620 0.10530 0.000001000.00000 50 D4 0.16431 0.11445 0.000001000.00000 51 D5 -0.01388 -0.04736 0.000001000.00000 52 D6 -0.01577 -0.03821 0.000001000.00000 53 D7 -0.00017 0.00601 0.000001000.00000 54 D8 0.00042 0.01377 0.000001000.00000 55 D9 0.01146 0.00731 0.000001000.00000 56 D10 -0.01152 0.00817 0.000001000.00000 57 D11 -0.01093 0.01593 0.000001000.00000 58 D12 0.00011 0.00947 0.000001000.00000 59 D13 -0.00051 -0.00347 0.000001000.00000 60 D14 0.00008 0.00429 0.000001000.00000 61 D15 0.01112 -0.00217 0.000001000.00000 62 D16 0.05545 0.05585 0.000001000.00000 63 D17 0.16673 0.10718 0.000001000.00000 64 D18 -0.01355 -0.00616 0.000001000.00000 65 D19 0.05329 0.04776 0.000001000.00000 66 D20 0.16457 0.09909 0.000001000.00000 67 D21 -0.01571 -0.01425 0.000001000.00000 68 D22 -0.00013 -0.00342 0.000001000.00000 69 D23 0.00055 0.01495 0.000001000.00000 70 D24 0.01161 -0.00497 0.000001000.00000 71 D25 -0.01156 -0.00576 0.000001000.00000 72 D26 -0.01088 0.01261 0.000001000.00000 73 D27 0.00018 -0.00732 0.000001000.00000 74 D28 -0.00065 -0.01978 0.000001000.00000 75 D29 0.00002 -0.00140 0.000001000.00000 76 D30 0.01108 -0.02133 0.000001000.00000 77 D31 -0.05540 -0.05636 0.000001000.00000 78 D32 -0.05310 -0.03089 0.000001000.00000 79 D33 0.01315 0.00579 0.000001000.00000 80 D34 0.01546 0.03126 0.000001000.00000 81 D35 -0.16674 -0.11959 0.000001000.00000 82 D36 -0.16443 -0.09413 0.000001000.00000 83 D37 -0.05426 -0.03369 0.000001000.00000 84 D38 0.01434 0.06170 0.000001000.00000 85 D39 -0.16614 -0.07191 0.000001000.00000 86 D40 -0.05261 -0.05503 0.000001000.00000 87 D41 0.01599 0.04035 0.000001000.00000 88 D42 -0.16449 -0.09325 0.000001000.00000 RFO step: Lambda0=5.673855183D-08 Lambda=-2.14151213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589534 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 -0.00026 0.00000 0.00058 0.00058 2.61073 R2 4.04392 0.00080 0.00000 0.00119 0.00119 4.04511 R3 2.02927 0.00001 0.00000 0.00012 0.00012 2.02939 R4 2.02995 0.00003 0.00000 -0.00002 -0.00002 2.02993 R5 2.61083 -0.00007 0.00000 -0.00030 -0.00030 2.61053 R6 2.03456 -0.00029 0.00000 -0.00025 -0.00025 2.03432 R7 4.04156 0.00046 0.00000 -0.00076 -0.00076 4.04080 R8 2.02939 0.00001 0.00000 -0.00005 -0.00005 2.02933 R9 2.02982 0.00003 0.00000 0.00015 0.00015 2.02997 R10 2.61091 -0.00012 0.00000 0.00051 0.00051 2.61141 R11 2.03001 0.00001 0.00000 -0.00007 -0.00007 2.02994 R12 2.02937 -0.00001 0.00000 0.00005 0.00005 2.02941 R13 2.60935 0.00002 0.00000 0.00091 0.00091 2.61026 R14 2.03370 -0.00003 0.00000 0.00067 0.00067 2.03436 R15 2.02984 0.00004 0.00000 0.00016 0.00016 2.03000 R16 2.02925 0.00001 0.00000 0.00008 0.00008 2.02934 A1 1.80068 0.00012 0.00000 0.00127 0.00126 1.80194 A2 2.09034 -0.00023 0.00000 -0.00291 -0.00291 2.08743 A3 2.07371 0.00016 0.00000 0.00140 0.00140 2.07511 A4 1.75816 0.00037 0.00000 0.00396 0.00397 1.76214 A5 1.59976 -0.00036 0.00000 -0.00256 -0.00256 1.59720 A6 2.00275 0.00001 0.00000 0.00021 0.00021 2.00297 A7 2.12232 0.00033 0.00000 -0.00079 -0.00080 2.12152 A8 2.05170 -0.00023 0.00000 -0.00037 -0.00037 2.05133 A9 2.05119 -0.00019 0.00000 0.00073 0.00073 2.05192 A10 1.80116 0.00017 0.00000 0.00067 0.00065 1.80181 A11 2.08760 -0.00004 0.00000 0.00165 0.00165 2.08925 A12 2.07555 -0.00005 0.00000 -0.00205 -0.00205 2.07350 A13 1.76132 0.00020 0.00000 -0.00203 -0.00202 1.75930 A14 1.59731 -0.00015 0.00000 0.00225 0.00225 1.59956 A15 2.00313 -0.00003 0.00000 -0.00012 -0.00012 2.00301 A16 1.80276 0.00013 0.00000 0.00220 0.00218 1.80493 A17 1.59404 -0.00007 0.00000 -0.00334 -0.00333 1.59071 A18 1.76428 0.00009 0.00000 0.00206 0.00207 1.76634 A19 2.07269 0.00003 0.00000 0.00183 0.00184 2.07453 A20 2.09081 -0.00014 0.00000 -0.00210 -0.00210 2.08870 A21 2.00181 0.00003 0.00000 -0.00022 -0.00022 2.00159 A22 2.12041 0.00031 0.00000 0.00006 0.00005 2.12046 A23 2.05359 -0.00013 0.00000 -0.00001 -0.00001 2.05358 A24 2.05509 -0.00033 0.00000 -0.00154 -0.00153 2.05356 A25 1.80250 0.00004 0.00000 0.00070 0.00069 1.80320 A26 1.59337 -0.00010 0.00000 0.00083 0.00083 1.59420 A27 1.75954 0.00035 0.00000 0.00397 0.00398 1.76352 A28 2.07394 0.00005 0.00000 -0.00074 -0.00074 2.07320 A29 2.09216 -0.00024 0.00000 -0.00257 -0.00257 2.08959 A30 2.00203 0.00006 0.00000 0.00066 0.00065 2.00268 D1 1.13746 -0.00044 0.00000 -0.00526 -0.00527 1.13220 D2 -1.63593 -0.00014 0.00000 -0.00411 -0.00411 -1.64004 D3 3.07036 -0.00001 0.00000 -0.00080 -0.00081 3.06955 D4 0.29697 0.00029 0.00000 0.00035 0.00035 0.29731 D5 -0.59674 -0.00014 0.00000 -0.00344 -0.00344 -0.60018 D6 2.91306 0.00016 0.00000 -0.00228 -0.00228 2.91078 D7 0.00034 -0.00002 0.00000 0.00783 0.00783 0.00817 D8 -2.09506 -0.00005 0.00000 0.00825 0.00825 -2.08681 D9 2.17287 -0.00012 0.00000 0.00693 0.00693 2.17980 D10 -2.16889 0.00004 0.00000 0.00890 0.00889 -2.16000 D11 2.01889 0.00001 0.00000 0.00932 0.00932 2.02821 D12 0.00363 -0.00007 0.00000 0.00800 0.00800 0.01163 D13 2.09704 0.00006 0.00000 0.00877 0.00877 2.10580 D14 0.00163 0.00004 0.00000 0.00919 0.00919 0.01082 D15 -2.01363 -0.00004 0.00000 0.00787 0.00787 -2.00576 D16 -1.13729 0.00042 0.00000 -0.00329 -0.00328 -1.14057 D17 -3.07315 0.00008 0.00000 -0.00201 -0.00200 -3.07515 D18 0.59489 0.00033 0.00000 -0.00088 -0.00088 0.59401 D19 1.63621 0.00011 0.00000 -0.00466 -0.00466 1.63155 D20 -0.29966 -0.00023 0.00000 -0.00338 -0.00338 -0.30304 D21 -2.91480 0.00002 0.00000 -0.00226 -0.00226 -2.91706 D22 -0.00099 -0.00005 0.00000 0.00980 0.00981 0.00881 D23 2.09334 -0.00002 0.00000 0.01111 0.01111 2.10446 D24 -2.17410 0.00000 0.00000 0.01037 0.01037 -2.16373 D25 2.16672 0.00005 0.00000 0.01104 0.01104 2.17776 D26 -2.02213 0.00009 0.00000 0.01235 0.01235 -2.00978 D27 -0.00639 0.00011 0.00000 0.01161 0.01161 0.00522 D28 -2.09898 0.00001 0.00000 0.01118 0.01118 -2.08780 D29 -0.00464 0.00004 0.00000 0.01249 0.01249 0.00784 D30 2.01109 0.00007 0.00000 0.01175 0.01175 2.02284 D31 1.13689 -0.00038 0.00000 -0.00769 -0.00769 1.12919 D32 -1.64942 0.00017 0.00000 -0.00268 -0.00267 -1.65210 D33 -0.59143 -0.00038 0.00000 -0.00564 -0.00564 -0.59706 D34 2.90545 0.00017 0.00000 -0.00062 -0.00062 2.90483 D35 3.07907 -0.00023 0.00000 -0.00458 -0.00458 3.07449 D36 0.29276 0.00031 0.00000 0.00044 0.00044 0.29320 D37 -1.13634 0.00043 0.00000 -0.00042 -0.00041 -1.13675 D38 0.59143 0.00035 0.00000 0.00074 0.00074 0.59217 D39 -3.07309 0.00007 0.00000 -0.00464 -0.00463 -3.07772 D40 1.64968 -0.00008 0.00000 -0.00514 -0.00513 1.64454 D41 -2.90574 -0.00016 0.00000 -0.00398 -0.00398 -2.90972 D42 -0.28707 -0.00044 0.00000 -0.00936 -0.00936 -0.29643 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.018292 0.001800 NO RMS Displacement 0.005893 0.001200 NO Predicted change in Energy=-1.071310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876282 2.245483 1.402664 2 6 0 0.573561 0.948047 1.768271 3 6 0 0.666945 -0.096799 0.869419 4 6 0 -0.841622 0.363224 -0.574509 5 6 0 -1.376288 1.550743 -0.112360 6 6 0 -0.622818 2.706962 -0.053985 7 1 0 0.729329 3.043002 2.106682 8 1 0 -0.053957 0.807880 2.631670 9 1 0 -2.255907 1.495707 0.505846 10 1 0 0.124714 2.875792 -0.806751 11 1 0 -1.048663 3.599443 0.364761 12 1 0 1.661663 2.413961 0.689446 13 1 0 0.366015 -1.083636 1.167423 14 1 0 1.436432 -0.067969 0.120426 15 1 0 -0.110008 0.395089 -1.360400 16 1 0 -1.434276 -0.532007 -0.549548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381539 0.000000 3 C 2.411318 1.381433 0.000000 4 C 3.225415 2.798817 2.138299 0.000000 5 C 2.802148 2.775235 2.802336 1.381901 0.000000 6 C 2.140581 2.801022 3.221372 2.410793 1.381291 7 H 1.073906 2.127821 3.375361 4.103399 3.403617 8 H 2.107725 1.076514 2.108001 3.331323 3.135300 9 H 3.343210 3.146353 3.348331 2.109475 1.076540 10 H 2.417365 3.247830 3.455409 2.701988 2.119184 11 H 2.572132 3.410477 4.106117 3.376123 2.128886 12 H 1.074192 2.120550 2.706616 3.474124 3.258402 13 H 3.376203 2.128810 1.073878 2.566344 3.407847 14 H 2.703694 2.119488 1.074213 2.420411 3.253584 15 H 3.468609 3.249863 2.411992 1.074197 2.120520 16 H 4.106612 3.405034 2.572548 1.073918 2.128930 6 7 8 9 10 6 C 0.000000 7 H 2.570936 0.000000 8 H 3.338092 2.425885 0.000000 9 H 2.108916 3.724034 3.137007 0.000000 10 H 1.074227 2.980203 4.016331 3.048754 0.000000 11 H 1.073879 2.550524 3.731104 2.429619 1.809122 12 H 2.420205 1.809281 3.048784 4.027934 2.194106 13 H 4.103445 4.247746 2.428627 3.737000 4.430876 14 H 3.459938 3.758104 3.048724 4.028274 3.353504 15 H 2.704524 4.442588 4.013746 3.049445 2.552550 16 H 3.375643 4.951508 3.717624 2.429106 3.756288 11 12 13 14 15 11 H 0.000000 12 H 2.976013 0.000000 13 H 4.957501 3.760366 0.000000 14 H 4.436813 2.556265 1.809302 0.000000 15 H 3.758343 3.378836 2.967005 2.190604 0.000000 16 H 4.248946 4.449570 2.548202 2.984151 1.808500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076010 1.202534 -0.174617 2 6 0 1.386646 -0.006539 0.417242 3 6 0 1.064841 -1.208746 -0.182340 4 6 0 -1.073438 -1.202289 -0.175670 5 6 0 -1.388556 0.006602 0.415036 6 6 0 -1.064544 1.208475 -0.183698 7 1 0 1.280562 2.117540 0.349020 8 1 0 1.560419 -0.010444 1.479631 9 1 0 -1.576512 0.010965 1.475032 10 1 0 -1.084947 1.274429 -1.255705 11 1 0 -1.269838 2.130366 0.327365 12 1 0 1.109129 1.279926 -1.245505 13 1 0 1.264895 -2.130141 0.331685 14 1 0 1.092191 -1.276268 -1.254079 15 1 0 -1.098400 -1.278070 -1.246900 16 1 0 -1.283253 -2.118527 0.343740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375153 3.7618028 2.3837164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8943569578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 0.000109 0.001655 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602783850 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451463 -0.000292771 0.000632074 2 6 0.001163700 0.000246716 0.000078077 3 6 -0.000718836 -0.000160743 0.000316043 4 6 0.000047662 0.000000339 0.000466271 5 6 -0.000198538 0.000363249 -0.001640449 6 6 -0.000401429 -0.000207665 0.000240222 7 1 0.000212121 0.000052157 0.000011052 8 1 -0.000049755 0.000017612 -0.000282564 9 1 0.000533183 -0.000124225 0.000274108 10 1 -0.000010625 0.000094433 0.000036353 11 1 -0.000016885 0.000014840 -0.000005848 12 1 -0.000091303 0.000036672 -0.000070958 13 1 0.000215587 -0.000047301 0.000113443 14 1 -0.000010404 -0.000102720 -0.000022257 15 1 -0.000178358 0.000100960 -0.000137693 16 1 -0.000044655 0.000008446 -0.000007874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640449 RMS 0.000375375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507197 RMS 0.000167803 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19758 0.00215 0.01221 0.01667 0.01837 Eigenvalues --- 0.02135 0.02699 0.02861 0.03394 0.03989 Eigenvalues --- 0.04437 0.04567 0.05620 0.05814 0.05869 Eigenvalues --- 0.06285 0.06541 0.07156 0.07335 0.07795 Eigenvalues --- 0.08104 0.09482 0.10486 0.12302 0.15650 Eigenvalues --- 0.17213 0.19295 0.28713 0.30462 0.36123 Eigenvalues --- 0.38013 0.38181 0.38241 0.38541 0.38731 Eigenvalues --- 0.38798 0.38940 0.38956 0.40410 0.41686 Eigenvalues --- 0.45157 0.494201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59399 -0.54144 -0.23634 -0.22487 0.21049 R13 D35 D4 D17 D3 1 0.20483 -0.11933 0.11388 0.10848 0.10488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.21049 -0.00011 -0.19758 2 R2 -0.57953 -0.54144 0.00013 0.00215 3 R3 0.00417 -0.00203 -0.00005 0.01221 4 R4 0.00345 -0.00240 -0.00001 0.01667 5 R5 -0.06454 -0.23634 -0.00003 0.01837 6 R6 0.00000 0.00272 0.00012 0.02135 7 R7 0.57905 0.59399 -0.00008 0.02699 8 R8 -0.00417 0.00110 0.00007 0.02861 9 R9 -0.00346 0.00318 0.00023 0.03394 10 R10 -0.06475 -0.22487 -0.00001 0.03989 11 R11 -0.00346 0.00260 -0.00002 0.04437 12 R12 -0.00418 0.00113 -0.00002 0.04567 13 R13 0.06465 0.20483 0.00002 0.05620 14 R14 0.00000 -0.00127 0.00021 0.05814 15 R15 0.00345 -0.00247 0.00001 0.05869 16 R16 0.00416 -0.00216 0.00012 0.06285 17 A1 0.10820 0.09485 0.00000 0.06541 18 A2 -0.04544 -0.04013 0.00006 0.07156 19 A3 -0.02056 -0.03487 -0.00003 0.07335 20 A4 0.04596 0.01244 -0.00004 0.07795 21 A5 0.00894 0.03609 0.00001 0.08104 22 A6 -0.01826 0.00184 -0.00001 0.09482 23 A7 -0.00045 0.00856 0.00002 0.10486 24 A8 -0.00984 -0.00251 -0.00008 0.12302 25 A9 0.01027 -0.00839 0.00022 0.15650 26 A10 -0.10803 -0.09608 0.00009 0.17213 27 A11 0.04558 0.03121 0.00020 0.19295 28 A12 0.02052 0.03606 0.00115 0.28713 29 A13 -0.04605 0.00040 -0.00008 0.30462 30 A14 -0.00937 -0.01420 0.00003 0.36123 31 A15 0.01825 -0.01061 -0.00001 0.38013 32 A16 -0.10792 -0.08046 -0.00001 0.38181 33 A17 -0.00922 -0.02086 0.00000 0.38241 34 A18 -0.04589 -0.02141 -0.00008 0.38541 35 A19 0.02017 0.03567 -0.00001 0.38731 36 A20 0.04616 0.03894 -0.00002 0.38798 37 A21 0.01816 -0.01197 -0.00001 0.38940 38 A22 0.00038 -0.00367 0.00002 0.38956 39 A23 0.00982 0.00890 -0.00070 0.40410 40 A24 -0.01028 -0.01213 0.00006 0.41686 41 A25 0.10846 0.09607 0.00004 0.45157 42 A26 0.00896 0.04061 -0.00061 0.49420 43 A27 0.04598 -0.01343 0.000001000.00000 44 A28 -0.02007 -0.03341 0.000001000.00000 45 A29 -0.04620 -0.02870 0.000001000.00000 46 A30 -0.01818 -0.00126 0.000001000.00000 47 D1 0.05481 0.04201 0.000001000.00000 48 D2 0.05282 0.05101 0.000001000.00000 49 D3 0.16617 0.10488 0.000001000.00000 50 D4 0.16418 0.11388 0.000001000.00000 51 D5 -0.01372 -0.04610 0.000001000.00000 52 D6 -0.01570 -0.03711 0.000001000.00000 53 D7 0.00024 0.00490 0.000001000.00000 54 D8 0.00078 0.01227 0.000001000.00000 55 D9 0.01191 0.00593 0.000001000.00000 56 D10 -0.01156 0.00648 0.000001000.00000 57 D11 -0.01103 0.01385 0.000001000.00000 58 D12 0.00010 0.00751 0.000001000.00000 59 D13 -0.00047 -0.00513 0.000001000.00000 60 D14 0.00007 0.00224 0.000001000.00000 61 D15 0.01120 -0.00410 0.000001000.00000 62 D16 0.05516 0.05635 0.000001000.00000 63 D17 0.16665 0.10848 0.000001000.00000 64 D18 -0.01362 -0.00592 0.000001000.00000 65 D19 0.05309 0.04854 0.000001000.00000 66 D20 0.16458 0.10067 0.000001000.00000 67 D21 -0.01569 -0.01373 0.000001000.00000 68 D22 -0.00053 -0.00576 0.000001000.00000 69 D23 0.00042 0.01240 0.000001000.00000 70 D24 0.01160 -0.00715 0.000001000.00000 71 D25 -0.01177 -0.00887 0.000001000.00000 72 D26 -0.01083 0.00929 0.000001000.00000 73 D27 0.00036 -0.01026 0.000001000.00000 74 D28 -0.00085 -0.02290 0.000001000.00000 75 D29 0.00010 -0.00474 0.000001000.00000 76 D30 0.01128 -0.02429 0.000001000.00000 77 D31 -0.05530 -0.05453 0.000001000.00000 78 D32 -0.05300 -0.03064 0.000001000.00000 79 D33 0.01328 0.00646 0.000001000.00000 80 D34 0.01558 0.03035 0.000001000.00000 81 D35 -0.16654 -0.11933 0.000001000.00000 82 D36 -0.16424 -0.09544 0.000001000.00000 83 D37 -0.05422 -0.03361 0.000001000.00000 84 D38 0.01428 0.06073 0.000001000.00000 85 D39 -0.16593 -0.07090 0.000001000.00000 86 D40 -0.05255 -0.05335 0.000001000.00000 87 D41 0.01595 0.04100 0.000001000.00000 88 D42 -0.16426 -0.09063 0.000001000.00000 RFO step: Lambda0=6.489839251D-08 Lambda=-1.87337220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00772107 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.00028 0.00000 -0.00013 -0.00013 2.61060 R2 4.04511 0.00044 0.00000 -0.00296 -0.00296 4.04216 R3 2.02939 0.00002 0.00000 0.00007 0.00007 2.02945 R4 2.02993 -0.00001 0.00000 -0.00003 -0.00003 2.02989 R5 2.61053 0.00003 0.00000 0.00031 0.00031 2.61084 R6 2.03432 -0.00020 0.00000 0.00004 0.00004 2.03436 R7 4.04080 0.00032 0.00000 0.00083 0.00083 4.04163 R8 2.02933 0.00001 0.00000 0.00008 0.00008 2.02942 R9 2.02997 0.00001 0.00000 0.00016 0.00016 2.03013 R10 2.61141 -0.00021 0.00000 -0.00024 -0.00024 2.61117 R11 2.02994 -0.00002 0.00000 0.00008 0.00008 2.03002 R12 2.02941 0.00002 0.00000 0.00014 0.00014 2.02955 R13 2.61026 -0.00024 0.00000 -0.00093 -0.00093 2.60934 R14 2.03436 -0.00027 0.00000 -0.00110 -0.00110 2.03327 R15 2.03000 -0.00002 0.00000 0.00011 0.00011 2.03010 R16 2.02934 0.00002 0.00000 -0.00003 -0.00003 2.02930 A1 1.80194 0.00004 0.00000 0.00242 0.00240 1.80434 A2 2.08743 -0.00002 0.00000 0.00066 0.00066 2.08808 A3 2.07511 0.00006 0.00000 -0.00047 -0.00047 2.07465 A4 1.76214 0.00019 0.00000 0.00166 0.00166 1.76380 A5 1.59720 -0.00022 0.00000 -0.00185 -0.00184 1.59536 A6 2.00297 -0.00004 0.00000 -0.00150 -0.00150 2.00147 A7 2.12152 0.00045 0.00000 0.00144 0.00142 2.12294 A8 2.05133 -0.00021 0.00000 0.00029 0.00030 2.05163 A9 2.05192 -0.00029 0.00000 -0.00216 -0.00215 2.04977 A10 1.80181 0.00003 0.00000 0.00036 0.00034 1.80215 A11 2.08925 -0.00006 0.00000 0.00007 0.00007 2.08932 A12 2.07350 0.00003 0.00000 -0.00045 -0.00045 2.07305 A13 1.75930 0.00027 0.00000 0.00368 0.00369 1.76299 A14 1.59956 -0.00016 0.00000 -0.00192 -0.00191 1.59765 A15 2.00301 -0.00004 0.00000 -0.00078 -0.00078 2.00223 A16 1.80493 -0.00001 0.00000 0.00013 0.00011 1.80504 A17 1.59071 0.00014 0.00000 0.00522 0.00523 1.59594 A18 1.76634 0.00004 0.00000 -0.00033 -0.00032 1.76603 A19 2.07453 -0.00006 0.00000 -0.00036 -0.00036 2.07416 A20 2.08870 -0.00003 0.00000 -0.00152 -0.00152 2.08719 A21 2.00159 0.00001 0.00000 -0.00053 -0.00053 2.00106 A22 2.12046 0.00051 0.00000 0.00376 0.00375 2.12420 A23 2.05358 -0.00030 0.00000 -0.00346 -0.00347 2.05011 A24 2.05356 -0.00030 0.00000 -0.00322 -0.00323 2.05033 A25 1.80320 -0.00003 0.00000 -0.00032 -0.00034 1.80286 A26 1.59420 -0.00001 0.00000 0.00181 0.00181 1.59601 A27 1.76352 0.00004 0.00000 -0.00657 -0.00656 1.75696 A28 2.07320 0.00000 0.00000 0.00097 0.00097 2.07416 A29 2.08959 0.00003 0.00000 0.00350 0.00349 2.09308 A30 2.00268 -0.00003 0.00000 -0.00201 -0.00201 2.00067 D1 1.13220 -0.00033 0.00000 -0.00820 -0.00821 1.12399 D2 -1.64004 -0.00010 0.00000 -0.00646 -0.00646 -1.64649 D3 3.06955 -0.00007 0.00000 -0.00415 -0.00415 3.06540 D4 0.29731 0.00016 0.00000 -0.00240 -0.00240 0.29492 D5 -0.60018 -0.00011 0.00000 -0.00730 -0.00730 -0.60748 D6 2.91078 0.00012 0.00000 -0.00555 -0.00555 2.90523 D7 0.00817 -0.00004 0.00000 0.01003 0.01003 0.01821 D8 -2.08681 -0.00003 0.00000 0.00856 0.00856 -2.07825 D9 2.17980 0.00000 0.00000 0.01099 0.01099 2.19079 D10 -2.16000 -0.00010 0.00000 0.00766 0.00766 -2.15234 D11 2.02821 -0.00010 0.00000 0.00619 0.00619 2.03440 D12 0.01163 -0.00007 0.00000 0.00862 0.00862 0.02025 D13 2.10580 -0.00003 0.00000 0.00942 0.00942 2.11522 D14 0.01082 -0.00003 0.00000 0.00795 0.00795 0.01877 D15 -2.00576 0.00000 0.00000 0.01038 0.01038 -1.99538 D16 -1.14057 0.00034 0.00000 -0.00170 -0.00169 -1.14226 D17 -3.07515 0.00002 0.00000 -0.00656 -0.00655 -3.08171 D18 0.59401 0.00018 0.00000 -0.00391 -0.00391 0.59010 D19 1.63155 0.00013 0.00000 -0.00295 -0.00295 1.62860 D20 -0.30304 -0.00020 0.00000 -0.00781 -0.00781 -0.31085 D21 -2.91706 -0.00004 0.00000 -0.00516 -0.00516 -2.92223 D22 0.00881 -0.00004 0.00000 0.01172 0.01171 0.02053 D23 2.10446 -0.00007 0.00000 0.01287 0.01286 2.11732 D24 -2.16373 -0.00002 0.00000 0.01348 0.01348 -2.15025 D25 2.17776 0.00002 0.00000 0.01346 0.01346 2.19122 D26 -2.00978 -0.00001 0.00000 0.01461 0.01461 -1.99517 D27 0.00522 0.00004 0.00000 0.01522 0.01522 0.02044 D28 -2.08780 -0.00003 0.00000 0.01268 0.01268 -2.07513 D29 0.00784 -0.00006 0.00000 0.01383 0.01383 0.02167 D30 2.02284 -0.00001 0.00000 0.01444 0.01444 2.03728 D31 1.12919 -0.00020 0.00000 -0.00782 -0.00783 1.12136 D32 -1.65210 0.00017 0.00000 0.00200 0.00200 -1.65009 D33 -0.59706 -0.00034 0.00000 -0.01399 -0.01399 -0.61105 D34 2.90483 0.00003 0.00000 -0.00416 -0.00415 2.90068 D35 3.07449 -0.00017 0.00000 -0.00887 -0.00887 3.06561 D36 0.29320 0.00020 0.00000 0.00096 0.00096 0.29416 D37 -1.13675 0.00022 0.00000 -0.00289 -0.00288 -1.13963 D38 0.59217 0.00019 0.00000 -0.00062 -0.00062 0.59156 D39 -3.07772 0.00018 0.00000 0.00386 0.00388 -3.07385 D40 1.64454 -0.00015 0.00000 -0.01277 -0.01276 1.63178 D41 -2.90972 -0.00018 0.00000 -0.01050 -0.01050 -2.92022 D42 -0.29643 -0.00019 0.00000 -0.00601 -0.00601 -0.30243 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.022217 0.001800 NO RMS Displacement 0.007720 0.001200 NO Predicted change in Energy=-9.413160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870588 2.246964 1.406970 2 6 0 0.573240 0.947101 1.768077 3 6 0 0.669074 -0.095434 0.866551 4 6 0 -0.845404 0.360422 -0.573154 5 6 0 -1.374095 1.552405 -0.116032 6 6 0 -0.618475 2.706662 -0.058214 7 1 0 0.717955 3.042266 2.112341 8 1 0 -0.054154 0.801055 2.630620 9 1 0 -2.249264 1.500238 0.507703 10 1 0 0.132195 2.872750 -0.808542 11 1 0 -1.039062 3.601894 0.359929 12 1 0 1.659165 2.420970 0.698650 13 1 0 0.377629 -1.085185 1.164475 14 1 0 1.435404 -0.060019 0.114489 15 1 0 -0.121765 0.385017 -1.366711 16 1 0 -1.441631 -0.532184 -0.538094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381470 0.000000 3 C 2.412362 1.381598 0.000000 4 C 3.228709 2.799662 2.138738 0.000000 5 C 2.800098 2.776396 2.802746 1.381774 0.000000 6 C 2.139017 2.802067 3.219428 2.412779 1.380801 7 H 1.073941 2.128186 3.376321 4.104663 3.400295 8 H 2.107872 1.076538 2.106821 3.329325 3.138609 9 H 3.331630 3.140228 3.345391 2.106717 1.075959 10 H 2.417710 3.246785 3.450260 2.706086 2.119384 11 H 2.564935 3.410326 4.104221 3.378652 2.130537 12 H 1.074174 2.120189 2.709384 3.483706 3.258647 13 H 3.377134 2.129034 1.073921 2.570008 3.415423 14 H 2.704015 2.119427 1.074296 2.419031 3.247513 15 H 3.484956 3.259734 2.417378 1.074239 2.120218 16 H 4.105276 3.400943 2.572713 1.073993 2.127959 6 7 8 9 10 6 C 0.000000 7 H 2.570989 0.000000 8 H 3.343594 2.426478 0.000000 9 H 2.105990 3.709056 3.132753 0.000000 10 H 1.074283 2.983858 4.019264 3.047563 0.000000 11 H 1.073861 2.543863 3.737751 2.429688 1.807988 12 H 2.417045 1.808427 3.048294 4.019954 2.192571 13 H 4.106737 4.248544 2.427740 3.743839 4.429253 14 H 3.450039 3.759032 3.048139 4.020672 3.339382 15 H 2.710889 4.457567 4.019492 3.046867 2.562199 16 H 3.376091 4.946242 3.707205 2.424191 3.760804 11 12 13 14 15 11 H 0.000000 12 H 2.964750 0.000000 13 H 4.962158 3.761974 0.000000 14 H 4.426379 2.558636 1.808956 0.000000 15 H 3.764441 3.403312 2.969476 2.194718 0.000000 16 H 4.249600 4.457083 2.552304 2.987664 1.808289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082393 1.197648 -0.169537 2 6 0 1.387719 -0.016240 0.415023 3 6 0 1.056536 -1.214507 -0.187710 4 6 0 -1.082060 -1.198120 -0.169320 5 6 0 -1.388483 0.016530 0.413799 6 6 0 -1.056484 1.214456 -0.187335 7 1 0 1.291163 2.109012 0.358838 8 1 0 1.564264 -0.027124 1.476930 9 1 0 -1.568030 0.026433 1.474626 10 1 0 -1.074139 1.278616 -1.259555 11 1 0 -1.252203 2.140621 0.319705 12 1 0 1.118342 1.281487 -1.239831 13 1 0 1.258956 -2.139227 0.319464 14 1 0 1.075689 -1.276714 -1.260033 15 1 0 -1.118924 -1.283113 -1.239557 16 1 0 -1.292845 -2.108595 0.359893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347797 3.7635673 2.3824747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8870471224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000006 -0.000607 0.003112 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602782084 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030431 -0.000262230 0.000264307 2 6 0.000563504 -0.000115832 0.000229563 3 6 -0.000252616 0.000196888 0.000033166 4 6 0.000208414 0.000003677 -0.000066463 5 6 -0.000498433 0.000248526 -0.000497282 6 6 0.000395417 0.000175671 -0.000012812 7 1 0.000127260 -0.000067456 0.000102209 8 1 0.000023170 0.000120811 -0.000157488 9 1 -0.000098247 -0.000028921 0.000389287 10 1 -0.000056453 -0.000018295 -0.000094885 11 1 -0.000484041 -0.000185185 -0.000136229 12 1 -0.000096783 0.000009236 -0.000153027 13 1 -0.000108879 0.000042008 -0.000026688 14 1 0.000079954 -0.000127673 0.000071810 15 1 0.000221166 -0.000057430 0.000152482 16 1 -0.000053864 0.000066204 -0.000097950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563504 RMS 0.000210151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525892 RMS 0.000129869 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19723 0.00142 0.01207 0.01651 0.01750 Eigenvalues --- 0.01978 0.02652 0.02821 0.03662 0.03998 Eigenvalues --- 0.04419 0.04584 0.05626 0.05813 0.05867 Eigenvalues --- 0.06299 0.06544 0.07165 0.07343 0.07806 Eigenvalues --- 0.08090 0.09476 0.10437 0.12294 0.15353 Eigenvalues --- 0.16723 0.18295 0.24297 0.30450 0.36118 Eigenvalues --- 0.38013 0.38180 0.38241 0.38538 0.38731 Eigenvalues --- 0.38798 0.38940 0.38955 0.39614 0.41667 Eigenvalues --- 0.45253 0.486691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59223 -0.54227 -0.23680 -0.22498 0.21050 R13 D35 D4 D17 D20 1 0.20500 -0.11644 0.11250 0.11209 0.10538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.21050 -0.00027 -0.19723 2 R2 -0.57962 -0.54227 -0.00008 0.00142 3 R3 0.00417 -0.00213 -0.00002 0.01207 4 R4 0.00345 -0.00243 0.00016 0.01651 5 R5 -0.06452 -0.23680 -0.00006 0.01750 6 R6 0.00000 0.00268 -0.00003 0.01978 7 R7 0.57915 0.59223 0.00008 0.02652 8 R8 -0.00417 0.00106 -0.00002 0.02821 9 R9 -0.00346 0.00306 -0.00052 0.03662 10 R10 -0.06473 -0.22498 -0.00006 0.03998 11 R11 -0.00346 0.00254 -0.00010 0.04419 12 R12 -0.00418 0.00106 0.00012 0.04584 13 R13 0.06450 0.20500 -0.00007 0.05626 14 R14 0.00000 -0.00097 0.00024 0.05813 15 R15 0.00345 -0.00263 0.00007 0.05867 16 R16 0.00416 -0.00218 -0.00031 0.06299 17 A1 0.10829 0.09297 0.00018 0.06544 18 A2 -0.04569 -0.03970 -0.00007 0.07165 19 A3 -0.02076 -0.03500 0.00003 0.07343 20 A4 0.04591 0.00967 0.00015 0.07806 21 A5 0.00885 0.03750 0.00005 0.08090 22 A6 -0.01829 0.00287 -0.00012 0.09476 23 A7 -0.00115 0.00693 0.00013 0.10437 24 A8 -0.00940 -0.00162 0.00015 0.12294 25 A9 0.01051 -0.00737 0.00008 0.15353 26 A10 -0.10805 -0.09738 0.00062 0.16723 27 A11 0.04622 0.03143 0.00039 0.18295 28 A12 0.02022 0.03676 0.00021 0.24297 29 A13 -0.04621 -0.00389 -0.00001 0.30450 30 A14 -0.00921 -0.01140 -0.00026 0.36118 31 A15 0.01832 -0.00969 0.00002 0.38013 32 A16 -0.10793 -0.08067 0.00002 0.38180 33 A17 -0.00920 -0.02268 0.00001 0.38241 34 A18 -0.04607 -0.02228 0.00008 0.38538 35 A19 0.02092 0.03596 0.00004 0.38731 36 A20 0.04600 0.04002 0.00002 0.38798 37 A21 0.01846 -0.01132 0.00004 0.38940 38 A22 0.00108 -0.00519 0.00002 0.38955 39 A23 0.00936 0.01095 0.00010 0.39614 40 A24 -0.01052 -0.00994 -0.00024 0.41667 41 A25 0.10844 0.09580 -0.00014 0.45253 42 A26 0.00865 0.03890 -0.00021 0.48669 43 A27 0.04590 -0.01188 0.000001000.00000 44 A28 -0.01986 -0.03349 0.000001000.00000 45 A29 -0.04573 -0.02963 0.000001000.00000 46 A30 -0.01790 0.00062 0.000001000.00000 47 D1 0.05461 0.04614 0.000001000.00000 48 D2 0.05257 0.05402 0.000001000.00000 49 D3 0.16613 0.10462 0.000001000.00000 50 D4 0.16409 0.11250 0.000001000.00000 51 D5 -0.01371 -0.04238 0.000001000.00000 52 D6 -0.01575 -0.03450 0.000001000.00000 53 D7 0.00088 0.00358 0.000001000.00000 54 D8 0.00104 0.01132 0.000001000.00000 55 D9 0.01207 0.00350 0.000001000.00000 56 D10 -0.01136 0.00614 0.000001000.00000 57 D11 -0.01120 0.01388 0.000001000.00000 58 D12 -0.00017 0.00606 0.000001000.00000 59 D13 -0.00014 -0.00653 0.000001000.00000 60 D14 0.00002 0.00121 0.000001000.00000 61 D15 0.01106 -0.00661 0.000001000.00000 62 D16 0.05479 0.05368 0.000001000.00000 63 D17 0.16638 0.11209 0.000001000.00000 64 D18 -0.01378 -0.00572 0.000001000.00000 65 D19 0.05280 0.04697 0.000001000.00000 66 D20 0.16439 0.10538 0.000001000.00000 67 D21 -0.01577 -0.01243 0.000001000.00000 68 D22 -0.00074 -0.00827 0.000001000.00000 69 D23 0.00029 0.00908 0.000001000.00000 70 D24 0.01149 -0.01050 0.000001000.00000 71 D25 -0.01206 -0.01393 0.000001000.00000 72 D26 -0.01103 0.00342 0.000001000.00000 73 D27 0.00017 -0.01616 0.000001000.00000 74 D28 -0.00105 -0.02695 0.000001000.00000 75 D29 -0.00002 -0.00960 0.000001000.00000 76 D30 0.01119 -0.02918 0.000001000.00000 77 D31 -0.05526 -0.05111 0.000001000.00000 78 D32 -0.05289 -0.03645 0.000001000.00000 79 D33 0.01315 0.01207 0.000001000.00000 80 D34 0.01553 0.02673 0.000001000.00000 81 D35 -0.16653 -0.11644 0.000001000.00000 82 D36 -0.16415 -0.10178 0.000001000.00000 83 D37 -0.05392 -0.03452 0.000001000.00000 84 D38 0.01447 0.05779 0.000001000.00000 85 D39 -0.16609 -0.07333 0.000001000.00000 86 D40 -0.05229 -0.04496 0.000001000.00000 87 D41 0.01610 0.04734 0.000001000.00000 88 D42 -0.16446 -0.08378 0.000001000.00000 RFO step: Lambda0=3.637343029D-07 Lambda=-2.20733786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751521 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00016 0.00000 -0.00004 -0.00004 2.61057 R2 4.04216 0.00053 0.00000 0.00117 0.00118 4.04333 R3 2.02945 0.00000 0.00000 -0.00006 -0.00006 2.02940 R4 2.02989 0.00003 0.00000 0.00007 0.00007 2.02996 R5 2.61084 -0.00015 0.00000 -0.00010 -0.00009 2.61075 R6 2.03436 -0.00016 0.00000 0.00014 0.00014 2.03450 R7 4.04163 0.00002 0.00000 -0.00011 -0.00011 4.04152 R8 2.02942 -0.00002 0.00000 -0.00003 -0.00003 2.02939 R9 2.03013 0.00000 0.00000 -0.00009 -0.00009 2.03004 R10 2.61117 0.00015 0.00000 -0.00006 -0.00006 2.61111 R11 2.03002 0.00004 0.00000 0.00000 0.00000 2.03002 R12 2.02955 -0.00003 0.00000 -0.00008 -0.00008 2.02947 R13 2.60934 -0.00005 0.00000 0.00051 0.00051 2.60985 R14 2.03327 0.00031 0.00000 0.00048 0.00048 2.03374 R15 2.03010 0.00002 0.00000 -0.00006 -0.00006 2.03004 R16 2.02930 -0.00002 0.00000 0.00006 0.00006 2.02936 A1 1.80434 0.00005 0.00000 -0.00084 -0.00086 1.80348 A2 2.08808 -0.00012 0.00000 0.00059 0.00060 2.08868 A3 2.07465 0.00008 0.00000 -0.00037 -0.00037 2.07427 A4 1.76380 0.00015 0.00000 -0.00131 -0.00130 1.76250 A5 1.59536 -0.00017 0.00000 0.00097 0.00098 1.59634 A6 2.00147 0.00003 0.00000 0.00041 0.00040 2.00187 A7 2.12294 -0.00001 0.00000 -0.00062 -0.00063 2.12231 A8 2.05163 -0.00013 0.00000 -0.00043 -0.00043 2.05121 A9 2.04977 0.00010 0.00000 0.00116 0.00117 2.05094 A10 1.80215 0.00016 0.00000 0.00081 0.00079 1.80294 A11 2.08932 0.00002 0.00000 -0.00013 -0.00012 2.08920 A12 2.07305 -0.00004 0.00000 0.00033 0.00033 2.07338 A13 1.76299 -0.00006 0.00000 -0.00023 -0.00022 1.76277 A14 1.59765 -0.00004 0.00000 -0.00094 -0.00094 1.59672 A15 2.00223 -0.00001 0.00000 -0.00005 -0.00005 2.00218 A16 1.80504 0.00012 0.00000 -0.00077 -0.00080 1.80425 A17 1.59594 -0.00022 0.00000 -0.00200 -0.00199 1.59395 A18 1.76603 0.00005 0.00000 -0.00036 -0.00034 1.76568 A19 2.07416 0.00014 0.00000 0.00018 0.00017 2.07434 A20 2.08719 -0.00014 0.00000 0.00105 0.00105 2.08824 A21 2.00106 0.00002 0.00000 0.00032 0.00032 2.00138 A22 2.12420 -0.00016 0.00000 -0.00158 -0.00159 2.12261 A23 2.05011 0.00007 0.00000 0.00084 0.00084 2.05095 A24 2.05033 0.00004 0.00000 0.00121 0.00122 2.05155 A25 1.80286 0.00005 0.00000 0.00029 0.00027 1.80313 A26 1.59601 -0.00004 0.00000 -0.00023 -0.00023 1.59578 A27 1.75696 0.00034 0.00000 0.00398 0.00399 1.76095 A28 2.07416 0.00001 0.00000 -0.00023 -0.00023 2.07394 A29 2.09308 -0.00030 0.00000 -0.00238 -0.00238 2.09069 A30 2.00067 0.00013 0.00000 0.00067 0.00067 2.00134 D1 1.12399 -0.00014 0.00000 0.00578 0.00577 1.12976 D2 -1.64649 -0.00003 0.00000 0.00520 0.00520 -1.64130 D3 3.06540 0.00003 0.00000 0.00384 0.00383 3.06923 D4 0.29492 0.00013 0.00000 0.00326 0.00326 0.29817 D5 -0.60748 0.00002 0.00000 0.00525 0.00525 -0.60223 D6 2.90523 0.00012 0.00000 0.00467 0.00467 2.90990 D7 0.01821 -0.00001 0.00000 -0.01084 -0.01084 0.00736 D8 -2.07825 -0.00001 0.00000 -0.01059 -0.01059 -2.08884 D9 2.19079 -0.00018 0.00000 -0.01170 -0.01169 2.17910 D10 -2.15234 0.00004 0.00000 -0.01061 -0.01061 -2.16295 D11 2.03440 0.00003 0.00000 -0.01036 -0.01035 2.02404 D12 0.02025 -0.00013 0.00000 -0.01146 -0.01146 0.00879 D13 2.11522 0.00003 0.00000 -0.01109 -0.01109 2.10413 D14 0.01877 0.00003 0.00000 -0.01084 -0.01083 0.00793 D15 -1.99538 -0.00014 0.00000 -0.01194 -0.01194 -2.00732 D16 -1.14226 0.00018 0.00000 0.00504 0.00505 -1.13721 D17 -3.08171 0.00014 0.00000 0.00482 0.00483 -3.07688 D18 0.59010 0.00021 0.00000 0.00452 0.00452 0.59462 D19 1.62860 0.00002 0.00000 0.00530 0.00530 1.63390 D20 -0.31085 -0.00001 0.00000 0.00508 0.00508 -0.30577 D21 -2.92223 0.00006 0.00000 0.00477 0.00477 -2.91746 D22 0.02053 -0.00015 0.00000 -0.01234 -0.01235 0.00818 D23 2.11732 -0.00004 0.00000 -0.01287 -0.01287 2.10445 D24 -2.15025 -0.00006 0.00000 -0.01304 -0.01304 -2.16329 D25 2.19122 -0.00009 0.00000 -0.01226 -0.01226 2.17896 D26 -1.99517 0.00002 0.00000 -0.01279 -0.01279 -2.00796 D27 0.02044 -0.00001 0.00000 -0.01296 -0.01296 0.00748 D28 -2.07513 -0.00012 0.00000 -0.01255 -0.01255 -2.08768 D29 0.02167 -0.00001 0.00000 -0.01308 -0.01308 0.00859 D30 2.03728 -0.00003 0.00000 -0.01325 -0.01325 2.02403 D31 1.12136 -0.00007 0.00000 0.00734 0.00734 1.12870 D32 -1.65009 0.00006 0.00000 0.00564 0.00564 -1.64445 D33 -0.61105 0.00007 0.00000 0.01012 0.01012 -0.60093 D34 2.90068 0.00020 0.00000 0.00842 0.00842 2.90910 D35 3.06561 0.00001 0.00000 0.00686 0.00685 3.07246 D36 0.29416 0.00014 0.00000 0.00516 0.00516 0.29931 D37 -1.13963 0.00021 0.00000 0.00376 0.00377 -1.13586 D38 0.59156 0.00019 0.00000 0.00358 0.00358 0.59514 D39 -3.07385 -0.00011 0.00000 -0.00028 -0.00027 -3.07411 D40 1.63178 0.00008 0.00000 0.00539 0.00539 1.63717 D41 -2.92022 0.00006 0.00000 0.00521 0.00520 -2.91501 D42 -0.30243 -0.00024 0.00000 0.00135 0.00135 -0.30108 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.022444 0.001800 NO RMS Displacement 0.007516 0.001200 NO Predicted change in Energy=-1.092398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874605 2.245778 1.402720 2 6 0 0.573398 0.948200 1.768746 3 6 0 0.665451 -0.097288 0.870327 4 6 0 -0.841188 0.362858 -0.576139 5 6 0 -1.374904 1.550963 -0.114877 6 6 0 -0.622504 2.707512 -0.054510 7 1 0 0.728621 3.044065 2.106078 8 1 0 -0.053404 0.807709 2.632732 9 1 0 -2.250646 1.493861 0.508056 10 1 0 0.124619 2.879286 -0.807051 11 1 0 -1.047638 3.599166 0.366751 12 1 0 1.659992 2.414039 0.689432 13 1 0 0.366994 -1.084358 1.170142 14 1 0 1.433871 -0.068792 0.120173 15 1 0 -0.111108 0.393691 -1.363553 16 1 0 -1.434761 -0.531767 -0.549970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.411875 1.381548 0.000000 4 C 3.225712 2.800387 2.138682 0.000000 5 C 2.801100 2.776192 2.801858 1.381742 0.000000 6 C 2.139639 2.801718 3.221964 2.411913 1.381071 7 H 1.073911 2.128505 3.376265 4.104566 3.403941 8 H 2.107646 1.076610 2.107568 3.333969 3.138175 9 H 3.336614 3.140431 3.341648 2.107420 1.076211 10 H 2.418036 3.250419 3.459203 2.705275 2.119461 11 H 2.569029 3.408954 4.105123 3.377181 2.129367 12 H 1.074209 2.119974 2.707138 3.473459 3.256134 13 H 3.376621 2.128902 1.073906 2.569754 3.410337 14 H 2.704614 2.119547 1.074249 2.418070 3.250857 15 H 3.471905 3.253817 2.415435 1.074238 2.120295 16 H 4.106206 3.405797 2.572335 1.073949 2.128533 6 7 8 9 10 6 C 0.000000 7 H 2.570398 0.000000 8 H 3.339820 2.426977 0.000000 9 H 2.107196 3.719252 3.132558 0.000000 10 H 1.074251 2.979646 4.019356 3.048080 0.000000 11 H 1.073892 2.547252 3.730336 2.428889 1.808376 12 H 2.418546 1.808666 3.048350 4.021531 2.193920 13 H 4.105747 4.248603 2.428131 3.733310 4.436047 14 H 3.459343 3.759131 3.048473 4.020945 3.356344 15 H 2.707192 4.446118 4.018088 3.048101 2.558016 16 H 3.376118 4.951907 3.719131 2.426573 3.759393 11 12 13 14 15 11 H 0.000000 12 H 2.973199 0.000000 13 H 4.958026 3.760546 0.000000 14 H 4.435380 2.557271 1.808877 0.000000 15 H 3.761132 3.381323 2.972006 2.191413 0.000000 16 H 4.249100 4.448751 2.551561 2.982027 1.808437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075013 1.202594 -0.175069 2 6 0 1.387857 -0.006435 0.415511 3 6 0 1.064384 -1.209247 -0.182220 4 6 0 -1.074276 -1.202770 -0.175125 5 6 0 -1.388304 0.006627 0.414754 6 6 0 -1.064604 1.209113 -0.182406 7 1 0 1.280630 2.118264 0.347000 8 1 0 1.564377 -0.010485 1.477544 9 1 0 -1.568111 0.010363 1.475832 10 1 0 -1.087553 1.277941 -1.254205 11 1 0 -1.266536 2.130832 0.330334 12 1 0 1.106352 1.279750 -1.246046 13 1 0 1.268192 -2.130291 0.331019 14 1 0 1.088464 -1.277445 -1.254032 15 1 0 -1.102934 -1.280017 -1.246199 16 1 0 -1.283296 -2.118205 0.346081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360260 3.7625863 2.3828766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8885755258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000002 0.000068 -0.003067 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795581 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120620 -0.000173415 0.000264384 2 6 0.000629721 0.000012007 0.000244686 3 6 -0.000300418 0.000037209 0.000117635 4 6 0.000067170 0.000024181 0.000161595 5 6 -0.000233759 0.000109624 -0.000845385 6 6 0.000041621 0.000082591 0.000098315 7 1 0.000114467 -0.000057422 0.000098392 8 1 0.000029357 0.000049563 -0.000253452 9 1 0.000070796 -0.000015347 0.000211101 10 1 0.000002315 0.000001343 -0.000012672 11 1 -0.000219011 -0.000084141 -0.000049120 12 1 -0.000074095 0.000039571 -0.000097385 13 1 0.000006164 0.000010772 0.000042315 14 1 0.000051164 -0.000093051 0.000040911 15 1 -0.000041594 0.000031879 -0.000034102 16 1 -0.000023276 0.000024635 0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845385 RMS 0.000190671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397678 RMS 0.000097490 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19709 0.00221 0.01222 0.01462 0.01757 Eigenvalues --- 0.01921 0.02659 0.02814 0.03900 0.04049 Eigenvalues --- 0.04419 0.04613 0.05628 0.05865 0.05923 Eigenvalues --- 0.06436 0.06604 0.07202 0.07344 0.07821 Eigenvalues --- 0.08081 0.09468 0.10374 0.12319 0.14024 Eigenvalues --- 0.16131 0.17932 0.22940 0.30452 0.36123 Eigenvalues --- 0.38013 0.38180 0.38241 0.38539 0.38732 Eigenvalues --- 0.38798 0.38939 0.38953 0.39369 0.41687 Eigenvalues --- 0.45322 0.484391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58757 -0.54541 -0.23687 -0.22496 0.21058 R13 D35 D17 D4 D36 1 0.20550 -0.11662 0.11391 0.11282 -0.10795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.21058 -0.00010 -0.19709 2 R2 -0.57957 -0.54541 -0.00007 0.00221 3 R3 0.00417 -0.00214 -0.00012 0.01222 4 R4 0.00345 -0.00241 -0.00022 0.01462 5 R5 -0.06458 -0.23687 0.00001 0.01757 6 R6 0.00000 0.00239 0.00008 0.01921 7 R7 0.57913 0.58757 0.00003 0.02659 8 R8 -0.00417 0.00106 -0.00003 0.02814 9 R9 -0.00346 0.00301 0.00002 0.03900 10 R10 -0.06468 -0.22496 0.00000 0.04049 11 R11 -0.00346 0.00251 0.00009 0.04419 12 R12 -0.00418 0.00103 0.00002 0.04613 13 R13 0.06459 0.20550 -0.00003 0.05628 14 R14 0.00000 -0.00057 0.00003 0.05865 15 R15 0.00345 -0.00268 -0.00001 0.05923 16 R16 0.00416 -0.00221 0.00002 0.06436 17 A1 0.10827 0.09132 0.00008 0.06604 18 A2 -0.04570 -0.04031 -0.00002 0.07202 19 A3 -0.02055 -0.03465 0.00003 0.07344 20 A4 0.04592 0.00781 0.00006 0.07821 21 A5 0.00885 0.04039 0.00002 0.08081 22 A6 -0.01826 0.00380 -0.00008 0.09468 23 A7 -0.00045 0.00683 0.00019 0.10374 24 A8 -0.00977 -0.00172 0.00005 0.12319 25 A9 0.01019 -0.00784 0.00057 0.14024 26 A10 -0.10805 -0.09873 -0.00028 0.16131 27 A11 0.04603 0.03072 0.00020 0.17932 28 A12 0.02039 0.03772 0.00035 0.22940 29 A13 -0.04609 -0.00790 -0.00006 0.30452 30 A14 -0.00930 -0.00792 -0.00016 0.36123 31 A15 0.01828 -0.00883 0.00000 0.38013 32 A16 -0.10793 -0.07995 -0.00001 0.38180 33 A17 -0.00917 -0.02409 0.00002 0.38241 34 A18 -0.04599 -0.02244 0.00001 0.38539 35 A19 0.02045 0.03506 0.00002 0.38732 36 A20 0.04606 0.04101 0.00001 0.38798 37 A21 0.01830 -0.01147 0.00003 0.38939 38 A22 0.00038 -0.00836 0.00001 0.38953 39 A23 0.00974 0.01381 -0.00016 0.39369 40 A24 -0.01020 -0.00782 -0.00011 0.41687 41 A25 0.10842 0.09629 0.00001 0.45322 42 A26 0.00885 0.03747 -0.00021 0.48439 43 A27 0.04595 -0.01058 0.000001000.00000 44 A28 -0.02019 -0.03450 0.000001000.00000 45 A29 -0.04593 -0.03027 0.000001000.00000 46 A30 -0.01811 0.00160 0.000001000.00000 47 D1 0.05459 0.04806 0.000001000.00000 48 D2 0.05260 0.05807 0.000001000.00000 49 D3 0.16613 0.10282 0.000001000.00000 50 D4 0.16414 0.11282 0.000001000.00000 51 D5 -0.01376 -0.04299 0.000001000.00000 52 D6 -0.01574 -0.03299 0.000001000.00000 53 D7 0.00031 0.00552 0.000001000.00000 54 D8 0.00077 0.01466 0.000001000.00000 55 D9 0.01187 0.00585 0.000001000.00000 56 D10 -0.01160 0.01039 0.000001000.00000 57 D11 -0.01114 0.01953 0.000001000.00000 58 D12 -0.00004 0.01072 0.000001000.00000 59 D13 -0.00043 -0.00363 0.000001000.00000 60 D14 0.00003 0.00551 0.000001000.00000 61 D15 0.01113 -0.00330 0.000001000.00000 62 D16 0.05497 0.04924 0.000001000.00000 63 D17 0.16649 0.11391 0.000001000.00000 64 D18 -0.01369 -0.00653 0.000001000.00000 65 D19 0.05292 0.04047 0.000001000.00000 66 D20 0.16444 0.10514 0.000001000.00000 67 D21 -0.01574 -0.01530 0.000001000.00000 68 D22 -0.00035 -0.00579 0.000001000.00000 69 D23 0.00053 0.01059 0.000001000.00000 70 D24 0.01169 -0.00940 0.000001000.00000 71 D25 -0.01189 -0.01447 0.000001000.00000 72 D26 -0.01101 0.00191 0.000001000.00000 73 D27 0.00016 -0.01808 0.000001000.00000 74 D28 -0.00086 -0.02630 0.000001000.00000 75 D29 0.00002 -0.00991 0.000001000.00000 76 D30 0.01118 -0.02991 0.000001000.00000 77 D31 -0.05522 -0.05196 0.000001000.00000 78 D32 -0.05291 -0.04329 0.000001000.00000 79 D33 0.01327 0.01278 0.000001000.00000 80 D34 0.01558 0.02145 0.000001000.00000 81 D35 -0.16652 -0.11662 0.000001000.00000 82 D36 -0.16421 -0.10795 0.000001000.00000 83 D37 -0.05418 -0.03617 0.000001000.00000 84 D38 0.01429 0.05436 0.000001000.00000 85 D39 -0.16604 -0.07647 0.000001000.00000 86 D40 -0.05248 -0.04049 0.000001000.00000 87 D41 0.01600 0.05004 0.000001000.00000 88 D42 -0.16434 -0.08079 0.000001000.00000 RFO step: Lambda0=5.032508732D-08 Lambda=-1.15612039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443975 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00015 0.00000 0.00006 0.00007 2.61063 R2 4.04333 0.00040 0.00000 0.00058 0.00058 4.04392 R3 2.02940 0.00001 0.00000 0.00005 0.00005 2.02945 R4 2.02996 0.00002 0.00000 0.00010 0.00010 2.03006 R5 2.61075 -0.00007 0.00000 0.00017 0.00016 2.61091 R6 2.03450 -0.00023 0.00000 -0.00052 -0.00052 2.03398 R7 4.04152 0.00019 0.00000 -0.00011 -0.00011 4.04141 R8 2.02939 0.00000 0.00000 0.00004 0.00004 2.02943 R9 2.03004 0.00001 0.00000 0.00001 0.00001 2.03005 R10 2.61111 -0.00007 0.00000 -0.00007 -0.00007 2.61104 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.02947 -0.00001 0.00000 0.00000 0.00000 2.02947 R13 2.60985 -0.00003 0.00000 0.00058 0.00058 2.61043 R14 2.03374 0.00007 0.00000 0.00051 0.00051 2.03426 R15 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.02936 0.00000 0.00000 0.00008 0.00008 2.02945 A1 1.80348 0.00004 0.00000 0.00072 0.00071 1.80420 A2 2.08868 -0.00010 0.00000 -0.00046 -0.00046 2.08822 A3 2.07427 0.00007 0.00000 -0.00029 -0.00029 2.07399 A4 1.76250 0.00016 0.00000 0.00213 0.00214 1.76464 A5 1.59634 -0.00016 0.00000 -0.00109 -0.00109 1.59525 A6 2.00187 0.00001 0.00000 -0.00019 -0.00019 2.00168 A7 2.12231 0.00017 0.00000 0.00014 0.00014 2.12245 A8 2.05121 -0.00012 0.00000 -0.00045 -0.00045 2.05076 A9 2.05094 -0.00009 0.00000 0.00006 0.00006 2.05101 A10 1.80294 0.00007 0.00000 0.00173 0.00172 1.80466 A11 2.08920 -0.00003 0.00000 -0.00046 -0.00046 2.08874 A12 2.07338 0.00000 0.00000 -0.00051 -0.00052 2.07287 A13 1.76277 0.00006 0.00000 0.00149 0.00149 1.76426 A14 1.59672 -0.00005 0.00000 -0.00057 -0.00057 1.59615 A15 2.00218 -0.00001 0.00000 -0.00043 -0.00043 2.00175 A16 1.80425 0.00006 0.00000 0.00012 0.00011 1.80436 A17 1.59395 -0.00002 0.00000 0.00215 0.00215 1.59610 A18 1.76568 0.00002 0.00000 -0.00127 -0.00126 1.76442 A19 2.07434 0.00001 0.00000 -0.00012 -0.00012 2.07421 A20 2.08824 -0.00006 0.00000 -0.00044 -0.00044 2.08780 A21 2.00138 0.00002 0.00000 0.00012 0.00012 2.00149 A22 2.12261 0.00013 0.00000 0.00058 0.00057 2.12318 A23 2.05095 -0.00005 0.00000 -0.00087 -0.00088 2.05007 A24 2.05155 -0.00013 0.00000 -0.00173 -0.00173 2.04981 A25 1.80313 0.00001 0.00000 0.00080 0.00079 1.80392 A26 1.59578 -0.00006 0.00000 -0.00040 -0.00039 1.59538 A27 1.76095 0.00017 0.00000 0.00219 0.00220 1.76315 A28 2.07394 0.00003 0.00000 0.00113 0.00113 2.07507 A29 2.09069 -0.00014 0.00000 -0.00249 -0.00249 2.08820 A30 2.00134 0.00006 0.00000 0.00013 0.00013 2.00147 D1 1.12976 -0.00019 0.00000 0.00077 0.00076 1.13052 D2 -1.64130 -0.00004 0.00000 0.00150 0.00150 -1.63980 D3 3.06923 -0.00001 0.00000 0.00371 0.00371 3.07294 D4 0.29817 0.00013 0.00000 0.00445 0.00445 0.30262 D5 -0.60223 -0.00004 0.00000 0.00173 0.00173 -0.60051 D6 2.90990 0.00011 0.00000 0.00246 0.00247 2.91236 D7 0.00736 -0.00001 0.00000 -0.00675 -0.00675 0.00061 D8 -2.08884 -0.00002 0.00000 -0.00794 -0.00794 -2.09678 D9 2.17910 -0.00009 0.00000 -0.00825 -0.00825 2.17085 D10 -2.16295 0.00002 0.00000 -0.00743 -0.00743 -2.17038 D11 2.02404 0.00001 0.00000 -0.00862 -0.00862 2.01542 D12 0.00879 -0.00006 0.00000 -0.00893 -0.00893 -0.00014 D13 2.10413 0.00002 0.00000 -0.00724 -0.00724 2.09689 D14 0.00793 0.00001 0.00000 -0.00844 -0.00844 -0.00051 D15 -2.00732 -0.00005 0.00000 -0.00875 -0.00875 -2.01607 D16 -1.13721 0.00019 0.00000 0.00549 0.00549 -1.13172 D17 -3.07688 0.00008 0.00000 0.00263 0.00264 -3.07424 D18 0.59462 0.00017 0.00000 0.00566 0.00566 0.60028 D19 1.63390 0.00004 0.00000 0.00464 0.00464 1.63854 D20 -0.30577 -0.00007 0.00000 0.00179 0.00179 -0.30397 D21 -2.91746 0.00002 0.00000 0.00482 0.00482 -2.91264 D22 0.00818 -0.00005 0.00000 -0.00678 -0.00678 0.00140 D23 2.10445 -0.00003 0.00000 -0.00627 -0.00627 2.09818 D24 -2.16329 -0.00002 0.00000 -0.00581 -0.00581 -2.16910 D25 2.17896 -0.00003 0.00000 -0.00597 -0.00597 2.17298 D26 -2.00796 -0.00001 0.00000 -0.00546 -0.00546 -2.01342 D27 0.00748 0.00001 0.00000 -0.00500 -0.00500 0.00248 D28 -2.08768 -0.00005 0.00000 -0.00636 -0.00637 -2.09404 D29 0.00859 -0.00003 0.00000 -0.00585 -0.00585 0.00274 D30 2.02403 -0.00001 0.00000 -0.00539 -0.00539 2.01864 D31 1.12870 -0.00014 0.00000 0.00175 0.00174 1.13044 D32 -1.64445 0.00005 0.00000 0.00828 0.00828 -1.63617 D33 -0.60093 -0.00016 0.00000 -0.00084 -0.00084 -0.60177 D34 2.90910 0.00003 0.00000 0.00570 0.00570 2.91481 D35 3.07246 -0.00010 0.00000 0.00004 0.00004 3.07250 D36 0.29931 0.00009 0.00000 0.00658 0.00658 0.30589 D37 -1.13586 0.00018 0.00000 0.00467 0.00467 -1.13119 D38 0.59514 0.00013 0.00000 0.00505 0.00505 0.60019 D39 -3.07411 0.00003 0.00000 0.00256 0.00256 -3.07155 D40 1.63717 0.00001 0.00000 -0.00169 -0.00169 1.63548 D41 -2.91501 -0.00005 0.00000 -0.00131 -0.00131 -2.91633 D42 -0.30108 -0.00015 0.00000 -0.00381 -0.00380 -0.30489 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.013471 0.001800 NO RMS Displacement 0.004438 0.001200 NO Predicted change in Energy=-5.764003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875952 2.245416 1.400529 2 6 0 0.573957 0.948827 1.769530 3 6 0 0.662474 -0.098516 0.872784 4 6 0 -0.838487 0.363726 -0.578824 5 6 0 -1.374922 1.550492 -0.117380 6 6 0 -0.624616 2.708561 -0.053145 7 1 0 0.735750 3.044372 2.104344 8 1 0 -0.051394 0.811162 2.634678 9 1 0 -2.248817 1.490145 0.508304 10 1 0 0.121346 2.886115 -0.805480 11 1 0 -1.054028 3.596885 0.370913 12 1 0 1.658847 2.411049 0.683812 13 1 0 0.361031 -1.084018 1.174844 14 1 0 1.432610 -0.074494 0.124230 15 1 0 -0.106945 0.396637 -1.364793 16 1 0 -1.431357 -0.531439 -0.555290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381486 0.000000 3 C 2.412074 1.381635 0.000000 4 C 3.224576 2.802161 2.138624 0.000000 5 C 2.802392 2.778589 2.801898 1.381704 0.000000 6 C 2.139948 2.802746 3.223915 2.412536 1.381380 7 H 1.073938 2.128282 3.376366 4.106515 3.409203 8 H 2.107173 1.076335 2.107461 3.338608 3.141999 9 H 3.336268 3.138753 3.336510 2.107059 1.076483 10 H 2.417933 3.254015 3.466613 2.708338 2.120421 11 H 2.571265 3.408618 4.105392 3.376651 2.128175 12 H 1.074263 2.119872 2.706729 3.467341 3.253647 13 H 3.376567 2.128720 1.073928 2.571022 3.409401 14 H 2.705695 2.119312 1.074254 2.417479 3.252875 15 H 3.468584 3.254616 2.417423 1.074237 2.120186 16 H 4.106072 3.408410 2.571176 1.073951 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.572571 0.000000 8 H 3.339625 2.426535 0.000000 9 H 2.106607 3.724326 3.132275 0.000000 10 H 1.074240 2.978189 4.021188 3.048349 0.000000 11 H 1.073936 2.552128 3.726950 2.425851 1.808480 12 H 2.417813 1.808622 3.048022 4.018545 2.192621 13 H 4.106472 4.248292 2.427533 3.725842 4.443094 14 H 3.465406 3.759493 3.047787 4.018522 3.368824 15 H 2.708025 4.444721 4.021279 3.048257 2.561727 16 H 3.376475 4.955444 3.725959 2.426165 3.762068 11 12 13 14 15 11 H 0.000000 12 H 2.977214 0.000000 13 H 4.955759 3.760443 0.000000 14 H 4.441086 2.557780 1.808649 0.000000 15 H 3.761813 3.372338 2.976759 2.193031 0.000000 16 H 4.247740 4.443306 2.551737 2.978734 1.808504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071239 1.204951 -0.178220 2 6 0 1.389274 -0.001677 0.414576 3 6 0 1.067744 -1.207120 -0.179090 4 6 0 -1.070879 -1.205282 -0.177947 5 6 0 -1.389313 0.001690 0.414443 6 6 0 -1.068708 1.207253 -0.178886 7 1 0 1.278939 2.122430 0.339887 8 1 0 1.567929 -0.002152 1.475980 9 1 0 -1.564343 0.002470 1.476601 10 1 0 -1.094705 1.281630 -1.250233 11 1 0 -1.273188 2.125368 0.339374 12 1 0 1.097915 1.278730 -1.249614 13 1 0 1.273699 -2.125857 0.337463 14 1 0 1.094339 -1.279047 -1.250603 15 1 0 -1.098691 -1.280095 -1.249214 16 1 0 -1.278032 -2.122369 0.341100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356165 3.7602941 2.3814334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8547022655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000020 -0.000257 -0.001421 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801538 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071022 -0.000236090 0.000286292 2 6 0.000336640 0.000162664 -0.000017128 3 6 -0.000097261 0.000027692 -0.000035131 4 6 -0.000020853 -0.000048445 0.000125889 5 6 0.000146194 0.000129910 -0.000059664 6 6 -0.000245869 0.000038994 0.000006710 7 1 -0.000036570 0.000014717 -0.000020543 8 1 -0.000073878 0.000008200 -0.000062550 9 1 0.000034294 0.000004480 -0.000117783 10 1 -0.000018603 -0.000057241 -0.000023143 11 1 -0.000019550 -0.000001511 -0.000005565 12 1 -0.000052595 0.000025626 -0.000032506 13 1 -0.000014642 0.000013014 0.000027670 14 1 -0.000021692 -0.000082191 -0.000057071 15 1 -0.000001779 0.000009539 -0.000024523 16 1 0.000015142 -0.000009358 0.000009047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336640 RMS 0.000098426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195666 RMS 0.000051538 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19693 0.00290 0.01346 0.01677 0.01757 Eigenvalues --- 0.02151 0.02723 0.02832 0.03904 0.04105 Eigenvalues --- 0.04522 0.04655 0.05639 0.05873 0.05932 Eigenvalues --- 0.06459 0.06628 0.07209 0.07372 0.07831 Eigenvalues --- 0.08071 0.09462 0.10313 0.12315 0.13367 Eigenvalues --- 0.16099 0.17895 0.22714 0.30457 0.36138 Eigenvalues --- 0.38014 0.38180 0.38241 0.38541 0.38732 Eigenvalues --- 0.38798 0.38939 0.38953 0.39322 0.41697 Eigenvalues --- 0.45382 0.483891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58442 -0.54851 -0.23693 -0.22476 0.21043 R13 D35 D36 D17 D4 1 0.20520 -0.11623 -0.11427 0.11311 0.11052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.21043 -0.00022 -0.19693 2 R2 -0.57959 -0.54851 -0.00002 0.00290 3 R3 0.00417 -0.00219 -0.00001 0.01346 4 R4 0.00346 -0.00243 -0.00003 0.01677 5 R5 -0.06462 -0.23693 0.00001 0.01757 6 R6 0.00000 0.00263 -0.00001 0.02151 7 R7 0.57926 0.58442 -0.00005 0.02723 8 R8 -0.00417 0.00103 0.00002 0.02832 9 R9 -0.00346 0.00297 0.00003 0.03904 10 R10 -0.06460 -0.22476 -0.00007 0.04105 11 R11 -0.00346 0.00252 -0.00002 0.04522 12 R12 -0.00418 0.00102 0.00005 0.04655 13 R13 0.06460 0.20520 0.00001 0.05639 14 R14 0.00000 -0.00072 0.00002 0.05873 15 R15 0.00345 -0.00270 -0.00006 0.05932 16 R16 0.00416 -0.00229 0.00005 0.06459 17 A1 0.10823 0.08987 0.00001 0.06628 18 A2 -0.04608 -0.04008 0.00002 0.07209 19 A3 -0.02044 -0.03461 -0.00007 0.07372 20 A4 0.04604 0.00489 -0.00004 0.07831 21 A5 0.00884 0.04331 0.00006 0.08071 22 A6 -0.01833 0.00412 -0.00002 0.09462 23 A7 -0.00004 0.00671 0.00006 0.10313 24 A8 -0.00991 -0.00159 -0.00003 0.12315 25 A9 0.00995 -0.00836 0.00020 0.13367 26 A10 -0.10811 -0.10047 -0.00003 0.16099 27 A11 0.04624 0.03064 -0.00003 0.17895 28 A12 0.02060 0.03881 0.00025 0.22714 29 A13 -0.04611 -0.01081 0.00007 0.30457 30 A14 -0.00928 -0.00582 0.00007 0.36138 31 A15 0.01838 -0.00804 -0.00001 0.38014 32 A16 -0.10801 -0.07978 0.00003 0.38180 33 A17 -0.00902 -0.02565 0.00000 0.38241 34 A18 -0.04613 -0.02205 -0.00002 0.38541 35 A19 0.02053 0.03476 -0.00001 0.38732 36 A20 0.04609 0.04192 -0.00001 0.38798 37 A21 0.01837 -0.01156 0.00001 0.38939 38 A22 0.00000 -0.01074 0.00004 0.38953 39 A23 0.00985 0.01560 -0.00011 0.39322 40 A24 -0.00992 -0.00522 0.00001 0.41697 41 A25 0.10836 0.09600 0.00001 0.45382 42 A26 0.00886 0.03714 -0.00014 0.48389 43 A27 0.04613 -0.01209 0.000001000.00000 44 A28 -0.02043 -0.03586 0.000001000.00000 45 A29 -0.04602 -0.02848 0.000001000.00000 46 A30 -0.01823 0.00185 0.000001000.00000 47 D1 0.05452 0.04869 0.000001000.00000 48 D2 0.05253 0.06032 0.000001000.00000 49 D3 0.16603 0.09889 0.000001000.00000 50 D4 0.16404 0.11052 0.000001000.00000 51 D5 -0.01375 -0.04492 0.000001000.00000 52 D6 -0.01574 -0.03328 0.000001000.00000 53 D7 0.00008 0.01061 0.000001000.00000 54 D8 0.00075 0.02124 0.000001000.00000 55 D9 0.01190 0.01235 0.000001000.00000 56 D10 -0.01189 0.01676 0.000001000.00000 57 D11 -0.01122 0.02739 0.000001000.00000 58 D12 -0.00007 0.01850 0.000001000.00000 59 D13 -0.00066 0.00202 0.000001000.00000 60 D14 0.00001 0.01265 0.000001000.00000 61 D15 0.01116 0.00376 0.000001000.00000 62 D16 0.05482 0.04349 0.000001000.00000 63 D17 0.16636 0.11311 0.000001000.00000 64 D18 -0.01371 -0.01037 0.000001000.00000 65 D19 0.05278 0.03323 0.000001000.00000 66 D20 0.16432 0.10285 0.000001000.00000 67 D21 -0.01575 -0.02063 0.000001000.00000 68 D22 -0.00001 -0.00083 0.000001000.00000 69 D23 0.00068 0.01459 0.000001000.00000 70 D24 0.01186 -0.00583 0.000001000.00000 71 D25 -0.01183 -0.01186 0.000001000.00000 72 D26 -0.01114 0.00356 0.000001000.00000 73 D27 0.00003 -0.01687 0.000001000.00000 74 D28 -0.00070 -0.02276 0.000001000.00000 75 D29 -0.00001 -0.00734 0.000001000.00000 76 D30 0.01116 -0.02776 0.000001000.00000 77 D31 -0.05500 -0.05269 0.000001000.00000 78 D32 -0.05276 -0.05073 0.000001000.00000 79 D33 0.01338 0.01392 0.000001000.00000 80 D34 0.01563 0.01587 0.000001000.00000 81 D35 -0.16639 -0.11623 0.000001000.00000 82 D36 -0.16414 -0.11427 0.000001000.00000 83 D37 -0.05435 -0.04018 0.000001000.00000 84 D38 0.01419 0.04950 0.000001000.00000 85 D39 -0.16602 -0.07902 0.000001000.00000 86 D40 -0.05255 -0.03788 0.000001000.00000 87 D41 0.01599 0.05180 0.000001000.00000 88 D42 -0.16422 -0.07672 0.000001000.00000 RFO step: Lambda0=2.411635969D-07 Lambda=-1.51521742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107761 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00018 0.00000 -0.00022 -0.00022 2.61041 R2 4.04392 0.00020 0.00000 0.00012 0.00012 4.04404 R3 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.61091 0.00005 0.00000 -0.00014 -0.00014 2.61077 R6 2.03398 -0.00001 0.00000 -0.00007 -0.00007 2.03391 R7 4.04141 -0.00004 0.00000 0.00118 0.00118 4.04259 R8 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R9 2.03005 0.00002 0.00000 0.00002 0.00002 2.03007 R10 2.61104 0.00000 0.00000 -0.00027 -0.00027 2.61077 R11 2.03001 0.00002 0.00000 0.00004 0.00004 2.03005 R12 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R13 2.61043 -0.00015 0.00000 -0.00008 -0.00008 2.61035 R14 2.03426 -0.00010 0.00000 -0.00013 -0.00013 2.03413 R15 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80420 0.00000 0.00000 0.00029 0.00029 1.80449 A2 2.08822 0.00002 0.00000 0.00055 0.00055 2.08877 A3 2.07399 0.00001 0.00000 0.00015 0.00015 2.07414 A4 1.76464 -0.00001 0.00000 -0.00100 -0.00099 1.76364 A5 1.59525 -0.00006 0.00000 -0.00049 -0.00049 1.59476 A6 2.00168 0.00000 0.00000 -0.00013 -0.00013 2.00155 A7 2.12245 0.00013 0.00000 0.00056 0.00056 2.12301 A8 2.05076 -0.00006 0.00000 -0.00011 -0.00011 2.05065 A9 2.05101 -0.00009 0.00000 -0.00058 -0.00058 2.05043 A10 1.80466 0.00000 0.00000 0.00008 0.00008 1.80474 A11 2.08874 -0.00003 0.00000 -0.00032 -0.00032 2.08842 A12 2.07287 0.00006 0.00000 0.00115 0.00115 2.07402 A13 1.76426 0.00002 0.00000 0.00011 0.00011 1.76437 A14 1.59615 -0.00004 0.00000 -0.00128 -0.00128 1.59487 A15 2.00175 -0.00002 0.00000 -0.00029 -0.00029 2.00146 A16 1.80436 0.00002 0.00000 -0.00017 -0.00017 1.80419 A17 1.59610 -0.00003 0.00000 -0.00064 -0.00064 1.59546 A18 1.76442 0.00001 0.00000 -0.00019 -0.00019 1.76423 A19 2.07421 0.00001 0.00000 0.00050 0.00050 2.07471 A20 2.08780 -0.00001 0.00000 -0.00001 -0.00001 2.08780 A21 2.00149 0.00000 0.00000 0.00001 0.00001 2.00151 A22 2.12318 0.00014 0.00000 0.00082 0.00082 2.12400 A23 2.05007 -0.00009 0.00000 -0.00060 -0.00060 2.04947 A24 2.04981 -0.00005 0.00000 0.00003 0.00003 2.04985 A25 1.80392 -0.00004 0.00000 0.00003 0.00003 1.80395 A26 1.59538 -0.00001 0.00000 0.00017 0.00017 1.59555 A27 1.76315 0.00006 0.00000 0.00095 0.00095 1.76410 A28 2.07507 -0.00003 0.00000 -0.00058 -0.00058 2.07448 A29 2.08820 0.00000 0.00000 -0.00011 -0.00011 2.08810 A30 2.00147 0.00002 0.00000 0.00011 0.00011 2.00158 D1 1.13052 -0.00007 0.00000 0.00016 0.00016 1.13068 D2 -1.63980 0.00000 0.00000 0.00067 0.00067 -1.63913 D3 3.07294 -0.00007 0.00000 -0.00062 -0.00062 3.07232 D4 0.30262 0.00000 0.00000 -0.00010 -0.00010 0.30252 D5 -0.60051 -0.00001 0.00000 0.00051 0.00051 -0.59999 D6 2.91236 0.00007 0.00000 0.00102 0.00102 2.91339 D7 0.00061 0.00000 0.00000 -0.00152 -0.00152 -0.00091 D8 -2.09678 0.00004 0.00000 -0.00096 -0.00096 -2.09774 D9 2.17085 0.00001 0.00000 -0.00123 -0.00123 2.16962 D10 -2.17038 -0.00002 0.00000 -0.00182 -0.00182 -2.17220 D11 2.01542 0.00002 0.00000 -0.00127 -0.00127 2.01415 D12 -0.00014 -0.00001 0.00000 -0.00153 -0.00153 -0.00167 D13 2.09689 -0.00001 0.00000 -0.00145 -0.00145 2.09543 D14 -0.00051 0.00003 0.00000 -0.00090 -0.00090 -0.00140 D15 -2.01607 0.00001 0.00000 -0.00116 -0.00116 -2.01723 D16 -1.13172 0.00006 0.00000 0.00136 0.00136 -1.13036 D17 -3.07424 0.00005 0.00000 0.00132 0.00132 -3.07292 D18 0.60028 0.00003 0.00000 0.00028 0.00028 0.60056 D19 1.63854 -0.00001 0.00000 0.00095 0.00095 1.63949 D20 -0.30397 -0.00002 0.00000 0.00090 0.00090 -0.30307 D21 -2.91264 -0.00004 0.00000 -0.00014 -0.00014 -2.91278 D22 0.00140 0.00001 0.00000 -0.00138 -0.00138 0.00002 D23 2.09818 0.00001 0.00000 -0.00107 -0.00107 2.09711 D24 -2.16910 0.00001 0.00000 -0.00123 -0.00123 -2.17033 D25 2.17298 -0.00002 0.00000 -0.00165 -0.00165 2.17133 D26 -2.01342 -0.00001 0.00000 -0.00134 -0.00134 -2.01476 D27 0.00248 -0.00002 0.00000 -0.00150 -0.00150 0.00098 D28 -2.09404 -0.00004 0.00000 -0.00223 -0.00223 -2.09627 D29 0.00274 -0.00004 0.00000 -0.00192 -0.00192 0.00082 D30 2.01864 -0.00004 0.00000 -0.00207 -0.00207 2.01657 D31 1.13044 -0.00005 0.00000 0.00025 0.00025 1.13069 D32 -1.63617 -0.00004 0.00000 -0.00051 -0.00051 -1.63668 D33 -0.60177 -0.00003 0.00000 0.00094 0.00094 -0.60082 D34 2.91481 -0.00003 0.00000 0.00018 0.00018 2.91499 D35 3.07250 -0.00003 0.00000 -0.00010 -0.00010 3.07240 D36 0.30589 -0.00002 0.00000 -0.00086 -0.00086 0.30502 D37 -1.13119 0.00007 0.00000 0.00106 0.00106 -1.13013 D38 0.60019 0.00002 0.00000 0.00109 0.00109 0.60128 D39 -3.07155 0.00002 0.00000 -0.00008 -0.00008 -3.07164 D40 1.63548 0.00005 0.00000 0.00169 0.00169 1.63717 D41 -2.91633 0.00001 0.00000 0.00172 0.00172 -2.91461 D42 -0.30489 0.00000 0.00000 0.00055 0.00055 -0.30434 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-6.371854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876461 2.245325 1.400318 2 6 0 0.574699 0.948885 1.769601 3 6 0 0.662375 -0.098979 0.873495 4 6 0 -0.838050 0.364054 -0.579332 5 6 0 -1.374489 1.550560 -0.117658 6 6 0 -0.625033 2.709068 -0.052303 7 1 0 0.736388 3.044798 2.103554 8 1 0 -0.050477 0.811446 2.634866 9 1 0 -2.248962 1.489437 0.507028 10 1 0 0.120370 2.887540 -0.804985 11 1 0 -1.055404 3.596796 0.372026 12 1 0 1.658535 2.411006 0.682744 13 1 0 0.359757 -1.083895 1.176323 14 1 0 1.431741 -0.076771 0.124077 15 1 0 -0.105539 0.396732 -1.364437 16 1 0 -1.430971 -0.531082 -0.556260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381371 0.000000 3 C 2.412288 1.381562 0.000000 4 C 3.224552 2.802744 2.139248 0.000000 5 C 2.802450 2.779046 2.802174 1.381560 0.000000 6 C 2.140011 2.803023 3.224849 2.412929 1.381338 7 H 1.073927 2.128501 3.376663 4.106473 3.409154 8 H 2.106972 1.076298 2.107002 3.339386 3.142560 9 H 3.337304 3.139960 3.336652 2.106500 1.076416 10 H 2.418155 3.254733 3.468481 2.708776 2.120032 11 H 2.572151 3.409088 4.106213 3.376825 2.128071 12 H 1.074245 2.119848 2.707165 3.466379 3.252729 13 H 3.376516 2.128468 1.073938 2.571697 3.409158 14 H 2.707260 2.119963 1.074265 2.416829 3.252933 15 H 3.467779 3.254196 2.417388 1.074258 2.120380 16 H 4.106199 3.409200 2.571577 1.073944 2.128097 6 7 8 9 10 6 C 0.000000 7 H 2.571750 0.000000 8 H 3.339455 2.426790 0.000000 9 H 2.106536 3.725635 3.133799 0.000000 10 H 1.074248 2.977214 4.021434 3.047918 0.000000 11 H 1.073934 2.552138 3.726727 2.425647 1.808547 12 H 2.417399 1.808521 3.047966 4.018544 2.192344 13 H 4.106812 4.248260 2.426511 3.724972 4.444680 14 H 3.467323 3.761122 3.047944 4.018363 3.371941 15 H 2.708961 4.443878 4.021125 3.048057 2.562839 16 H 3.376696 4.955701 3.727120 2.425323 3.762379 11 12 13 14 15 11 H 0.000000 12 H 2.977937 0.000000 13 H 4.955648 3.760954 0.000000 14 H 4.443249 2.559800 1.808500 0.000000 15 H 3.762706 3.370490 2.977285 2.191600 0.000000 16 H 4.247604 4.442528 2.552285 2.977311 1.808524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069208 1.206637 -0.178768 2 6 0 1.389685 0.000839 0.414133 3 6 0 1.070193 -1.205651 -0.178336 4 6 0 -1.069054 -1.206986 -0.178434 5 6 0 -1.389360 -0.000725 0.414058 6 6 0 -1.070803 1.205943 -0.178032 7 1 0 1.274912 2.124906 0.338714 8 1 0 1.568525 0.001020 1.475469 9 1 0 -1.565274 -0.001189 1.476002 10 1 0 -1.097789 1.280955 -1.249317 11 1 0 -1.277224 2.123136 0.341084 12 1 0 1.094555 1.280163 -1.250194 13 1 0 1.277334 -2.123354 0.339599 14 1 0 1.096148 -1.279637 -1.249736 15 1 0 -1.095451 -1.281882 -1.249753 16 1 0 -1.274950 -2.124467 0.340401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351829 3.7597055 2.3807571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8451140241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000019 -0.000846 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802160 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027686 -0.000009737 0.000071753 2 6 0.000229411 0.000024870 -0.000004913 3 6 -0.000059849 -0.000018484 -0.000068371 4 6 0.000024339 -0.000034944 0.000068329 5 6 -0.000025956 -0.000000995 -0.000017842 6 6 -0.000106209 0.000001399 -0.000089306 7 1 -0.000006592 -0.000034628 0.000038224 8 1 -0.000075517 0.000023267 -0.000014006 9 1 0.000000928 0.000027265 -0.000045521 10 1 0.000022775 -0.000013319 0.000016971 11 1 0.000002715 -0.000004655 0.000016048 12 1 -0.000005474 0.000004731 -0.000005047 13 1 -0.000011638 0.000012090 0.000025190 14 1 0.000010184 -0.000010744 0.000024812 15 1 -0.000036838 0.000040730 -0.000021107 16 1 0.000010035 -0.000006846 0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229411 RMS 0.000048585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116663 RMS 0.000022948 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19486 -0.00086 0.01310 0.01716 0.01807 Eigenvalues --- 0.02242 0.02804 0.03220 0.03990 0.04279 Eigenvalues --- 0.04582 0.04658 0.05644 0.05869 0.05984 Eigenvalues --- 0.06543 0.06657 0.07226 0.07358 0.07843 Eigenvalues --- 0.08112 0.09449 0.10205 0.12349 0.12788 Eigenvalues --- 0.16144 0.17911 0.22495 0.30457 0.36134 Eigenvalues --- 0.38014 0.38183 0.38241 0.38541 0.38733 Eigenvalues --- 0.38798 0.38939 0.38956 0.39297 0.41706 Eigenvalues --- 0.45435 0.483321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58308 -0.54908 -0.23730 -0.22456 0.21120 R13 D35 D4 D36 D17 1 0.20554 -0.11669 0.11282 -0.11270 0.10786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.21120 -0.00008 -0.19486 2 R2 -0.57954 -0.54908 -0.00003 -0.00086 3 R3 0.00417 -0.00212 0.00000 0.01310 4 R4 0.00346 -0.00233 -0.00002 0.01716 5 R5 -0.06461 -0.23730 -0.00001 0.01807 6 R6 0.00000 0.00380 -0.00001 0.02242 7 R7 0.57935 0.58308 0.00000 0.02804 8 R8 -0.00417 0.00090 0.00005 0.03220 9 R9 -0.00346 0.00282 -0.00002 0.03990 10 R10 -0.06458 -0.22456 0.00003 0.04279 11 R11 -0.00346 0.00232 -0.00002 0.04582 12 R12 -0.00417 0.00106 0.00000 0.04658 13 R13 0.06460 0.20554 0.00000 0.05644 14 R14 0.00000 -0.00108 0.00000 0.05869 15 R15 0.00346 -0.00282 0.00001 0.05984 16 R16 0.00416 -0.00230 -0.00002 0.06543 17 A1 0.10821 0.08806 0.00001 0.06657 18 A2 -0.04603 -0.04361 -0.00002 0.07226 19 A3 -0.02036 -0.03563 0.00000 0.07358 20 A4 0.04604 0.01007 0.00001 0.07843 21 A5 0.00881 0.04694 -0.00002 0.08112 22 A6 -0.01825 0.00554 -0.00001 0.09449 23 A7 0.00005 0.00609 -0.00004 0.10205 24 A8 -0.00993 -0.00287 0.00003 0.12349 25 A9 0.00989 -0.00666 0.00012 0.12788 26 A10 -0.10815 -0.10231 -0.00007 0.16144 27 A11 0.04618 0.03176 -0.00005 0.17911 28 A12 0.02052 0.03362 0.00006 0.22495 29 A13 -0.04614 -0.01223 0.00000 0.30457 30 A14 -0.00913 0.00194 0.00004 0.36134 31 A15 0.01830 -0.00626 0.00000 0.38014 32 A16 -0.10808 -0.07882 -0.00001 0.38183 33 A17 -0.00889 -0.02325 -0.00001 0.38241 34 A18 -0.04615 -0.02101 -0.00001 0.38541 35 A19 0.02044 0.03178 0.00000 0.38733 36 A20 0.04606 0.04249 0.00000 0.38798 37 A21 0.01831 -0.01156 0.00000 0.38939 38 A22 -0.00007 -0.01475 -0.00001 0.38956 39 A23 0.00989 0.01908 -0.00001 0.39297 40 A24 -0.00987 -0.00538 0.00000 0.41706 41 A25 0.10832 0.09654 0.00002 0.45435 42 A26 0.00893 0.03527 -0.00005 0.48332 43 A27 0.04617 -0.01792 0.000001000.00000 44 A28 -0.02050 -0.03331 0.000001000.00000 45 A29 -0.04611 -0.02744 0.000001000.00000 46 A30 -0.01829 0.00171 0.000001000.00000 47 D1 0.05454 0.04720 0.000001000.00000 48 D2 0.05251 0.05909 0.000001000.00000 49 D3 0.16613 0.10094 0.000001000.00000 50 D4 0.16410 0.11282 0.000001000.00000 51 D5 -0.01372 -0.04932 0.000001000.00000 52 D6 -0.01576 -0.03744 0.000001000.00000 53 D7 0.00000 0.02087 0.000001000.00000 54 D8 0.00073 0.02928 0.000001000.00000 55 D9 0.01188 0.02163 0.000001000.00000 56 D10 -0.01193 0.02952 0.000001000.00000 57 D11 -0.01120 0.03793 0.000001000.00000 58 D12 -0.00004 0.03027 0.000001000.00000 59 D13 -0.00072 0.01194 0.000001000.00000 60 D14 0.00001 0.02035 0.000001000.00000 61 D15 0.01117 0.01269 0.000001000.00000 62 D16 0.05470 0.03577 0.000001000.00000 63 D17 0.16627 0.10786 0.000001000.00000 64 D18 -0.01384 -0.01181 0.000001000.00000 65 D19 0.05271 0.02465 0.000001000.00000 66 D20 0.16428 0.09675 0.000001000.00000 67 D21 -0.01583 -0.02292 0.000001000.00000 68 D22 0.00005 0.00737 0.000001000.00000 69 D23 0.00075 0.02060 0.000001000.00000 70 D24 0.01193 0.00088 0.000001000.00000 71 D25 -0.01186 -0.00377 0.000001000.00000 72 D26 -0.01116 0.00946 0.000001000.00000 73 D27 0.00002 -0.01026 0.000001000.00000 74 D28 -0.00071 -0.01121 0.000001000.00000 75 D29 -0.00001 0.00201 0.000001000.00000 76 D30 0.01116 -0.01771 0.000001000.00000 77 D31 -0.05485 -0.05540 0.000001000.00000 78 D32 -0.05267 -0.05140 0.000001000.00000 79 D33 0.01352 0.00882 0.000001000.00000 80 D34 0.01570 0.01281 0.000001000.00000 81 D35 -0.16630 -0.11669 0.000001000.00000 82 D36 -0.16412 -0.11270 0.000001000.00000 83 D37 -0.05440 -0.04627 0.000001000.00000 84 D38 0.01409 0.04228 0.000001000.00000 85 D39 -0.16606 -0.07874 0.000001000.00000 86 D40 -0.05255 -0.04527 0.000001000.00000 87 D41 0.01594 0.04328 0.000001000.00000 88 D42 -0.16421 -0.07775 0.000001000.00000 RFO step: Lambda0=3.373978147D-08 Lambda=-8.65030578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09302695 RMS(Int)= 0.00370585 Iteration 2 RMS(Cart)= 0.00470457 RMS(Int)= 0.00100804 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00100803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00005 0.00000 0.00076 0.00084 2.61125 R2 4.04404 0.00012 0.00000 0.00570 0.00561 4.04965 R3 2.02943 0.00000 0.00000 0.00012 0.00012 2.02955 R4 2.03003 0.00000 0.00000 0.00087 0.00087 2.03090 R5 2.61077 0.00002 0.00000 0.00007 0.00000 2.61077 R6 2.03391 0.00003 0.00000 0.00549 0.00549 2.03940 R7 4.04259 0.00001 0.00000 0.02555 0.02561 4.06820 R8 2.02945 0.00000 0.00000 0.00071 0.00071 2.03015 R9 2.03007 -0.00001 0.00000 -0.00239 -0.00239 2.02768 R10 2.61077 -0.00001 0.00000 -0.00775 -0.00762 2.60315 R11 2.03005 -0.00001 0.00000 -0.00027 -0.00027 2.02978 R12 2.02946 0.00000 0.00000 -0.00092 -0.00092 2.02854 R13 2.61035 -0.00002 0.00000 0.01186 0.01177 2.62212 R14 2.03413 -0.00003 0.00000 -0.00364 -0.00364 2.03049 R15 2.03003 0.00000 0.00000 -0.00124 -0.00124 2.02880 R16 2.02944 0.00000 0.00000 0.00055 0.00055 2.02999 A1 1.80449 -0.00002 0.00000 -0.02060 -0.02317 1.78132 A2 2.08877 -0.00002 0.00000 -0.01897 -0.01859 2.07018 A3 2.07414 0.00000 0.00000 -0.00745 -0.00704 2.06710 A4 1.76364 0.00004 0.00000 0.02070 0.02231 1.78596 A5 1.59476 -0.00001 0.00000 0.03257 0.03243 1.62719 A6 2.00155 0.00001 0.00000 0.01196 0.01106 2.01261 A7 2.12301 0.00004 0.00000 0.02250 0.02095 2.14396 A8 2.05065 -0.00004 0.00000 -0.02206 -0.02128 2.02937 A9 2.05043 -0.00002 0.00000 -0.00837 -0.00812 2.04231 A10 1.80474 0.00001 0.00000 -0.00301 -0.00699 1.79776 A11 2.08842 0.00000 0.00000 -0.02794 -0.02733 2.06109 A12 2.07402 -0.00001 0.00000 0.00716 0.00742 2.08145 A13 1.76437 0.00000 0.00000 0.01215 0.01345 1.77782 A14 1.59487 0.00002 0.00000 0.02251 0.02386 1.61873 A15 2.00146 0.00001 0.00000 0.00664 0.00598 2.00744 A16 1.80419 0.00002 0.00000 0.00793 0.00453 1.80872 A17 1.59546 0.00001 0.00000 0.03794 0.03930 1.63477 A18 1.76423 0.00000 0.00000 -0.03373 -0.03199 1.73224 A19 2.07471 -0.00002 0.00000 -0.03864 -0.03864 2.03608 A20 2.08780 0.00000 0.00000 0.02723 0.02785 2.11564 A21 2.00151 0.00001 0.00000 0.00424 0.00433 2.00583 A22 2.12400 0.00001 0.00000 -0.01479 -0.01687 2.10713 A23 2.04947 0.00001 0.00000 0.02319 0.02398 2.07346 A24 2.04985 -0.00003 0.00000 -0.00460 -0.00366 2.04619 A25 1.80395 0.00001 0.00000 0.03143 0.02827 1.83222 A26 1.59555 -0.00004 0.00000 -0.05813 -0.05761 1.53794 A27 1.76410 0.00001 0.00000 0.00082 0.00258 1.76668 A28 2.07448 0.00002 0.00000 0.02299 0.02340 2.09788 A29 2.08810 -0.00002 0.00000 -0.00707 -0.00666 2.08144 A30 2.00158 0.00001 0.00000 -0.00418 -0.00480 1.99677 D1 1.13068 -0.00003 0.00000 0.06591 0.06394 1.19461 D2 -1.63913 0.00001 0.00000 0.09204 0.09086 -1.54827 D3 3.07232 -0.00001 0.00000 0.06815 0.06700 3.13932 D4 0.30252 0.00003 0.00000 0.09429 0.09392 0.39644 D5 -0.59999 -0.00002 0.00000 0.04194 0.04154 -0.55846 D6 2.91339 0.00002 0.00000 0.06807 0.06846 2.98185 D7 -0.00091 0.00002 0.00000 -0.13034 -0.13064 -0.13154 D8 -2.09774 0.00000 0.00000 -0.14271 -0.14234 -2.24008 D9 2.16962 0.00000 0.00000 -0.12523 -0.12522 2.04440 D10 -2.17220 0.00003 0.00000 -0.10992 -0.11005 -2.28225 D11 2.01415 0.00002 0.00000 -0.12230 -0.12175 1.89240 D12 -0.00167 0.00002 0.00000 -0.10482 -0.10464 -0.10631 D13 2.09543 0.00001 0.00000 -0.13209 -0.13284 1.96259 D14 -0.00140 0.00000 0.00000 -0.14447 -0.14455 -0.14595 D15 -2.01723 0.00000 0.00000 -0.12699 -0.12743 -2.14466 D16 -1.13036 0.00001 0.00000 0.06728 0.06765 -1.06271 D17 -3.07292 0.00001 0.00000 0.06761 0.06857 -3.00435 D18 0.60056 0.00004 0.00000 0.09461 0.09435 0.69491 D19 1.63949 -0.00003 0.00000 0.03837 0.03793 1.67742 D20 -0.30307 -0.00003 0.00000 0.03870 0.03886 -0.26421 D21 -2.91278 -0.00001 0.00000 0.06569 0.06464 -2.84814 D22 0.00002 -0.00001 0.00000 -0.15415 -0.15405 -0.15403 D23 2.09711 -0.00002 0.00000 -0.18209 -0.18179 1.91532 D24 -2.17033 -0.00001 0.00000 -0.17313 -0.17303 -2.34336 D25 2.17133 -0.00001 0.00000 -0.18105 -0.18136 1.98997 D26 -2.01476 -0.00003 0.00000 -0.20899 -0.20910 -2.22386 D27 0.00098 -0.00002 0.00000 -0.20003 -0.20034 -0.19935 D28 -2.09627 0.00000 0.00000 -0.16763 -0.16754 -2.26381 D29 0.00082 -0.00001 0.00000 -0.19557 -0.19527 -0.19445 D30 2.01657 0.00000 0.00000 -0.18660 -0.18652 1.83005 D31 1.13069 -0.00003 0.00000 0.04485 0.04392 1.17462 D32 -1.63668 -0.00002 0.00000 0.03406 0.03388 -1.60280 D33 -0.60082 -0.00005 0.00000 0.00777 0.00802 -0.59280 D34 2.91499 -0.00003 0.00000 -0.00302 -0.00202 2.91297 D35 3.07240 -0.00002 0.00000 0.02141 0.02034 3.09274 D36 0.30502 0.00000 0.00000 0.01061 0.01030 0.31532 D37 -1.13013 0.00002 0.00000 0.08528 0.08670 -1.04342 D38 0.60128 -0.00001 0.00000 0.04254 0.04273 0.64401 D39 -3.07164 0.00002 0.00000 0.06553 0.06674 -3.00490 D40 1.63717 0.00002 0.00000 0.10174 0.10231 1.73948 D41 -2.91461 -0.00001 0.00000 0.05900 0.05833 -2.85627 D42 -0.30434 0.00002 0.00000 0.08199 0.08234 -0.22200 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.270069 0.001800 NO RMS Displacement 0.093083 0.001200 NO Predicted change in Energy=-2.304964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923637 2.246239 1.335674 2 6 0 0.593209 0.971735 1.755046 3 6 0 0.630246 -0.125943 0.916929 4 6 0 -0.795081 0.384791 -0.613477 5 6 0 -1.398097 1.524320 -0.128269 6 6 0 -0.683321 2.707219 -0.005055 7 1 0 0.868976 3.051260 2.044484 8 1 0 -0.045148 0.904755 2.622624 9 1 0 -2.292415 1.426656 0.459251 10 1 0 0.052970 2.972340 -0.740029 11 1 0 -1.136305 3.545038 0.491754 12 1 0 1.672481 2.355867 0.572649 13 1 0 0.236793 -1.055923 1.283641 14 1 0 1.432604 -0.219685 0.210697 15 1 0 -0.041339 0.521658 -1.366378 16 1 0 -1.327808 -0.545404 -0.670484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381816 0.000000 3 C 2.426659 1.381560 0.000000 4 C 3.196587 2.807445 2.152800 0.000000 5 C 2.838089 2.795984 2.816023 1.377527 0.000000 6 C 2.142982 2.781976 3.256121 2.403401 1.387565 7 H 1.073991 2.117604 3.379791 4.116296 3.491708 8 H 2.096273 1.079203 2.104255 3.362308 3.127579 9 H 3.432612 3.195757 3.340955 2.116185 1.074487 10 H 2.365128 3.243406 3.560635 2.725916 2.139301 11 H 2.577293 3.347986 4.096044 3.365283 2.129852 12 H 1.074706 2.116297 2.713699 3.373559 3.257486 13 H 3.373238 2.112025 1.074311 2.596050 3.365116 14 H 2.757789 2.123459 1.073000 2.450966 3.342053 15 H 3.347603 3.216909 2.466557 1.074113 2.092615 16 H 4.109372 3.446043 2.555348 1.073457 2.140722 6 7 8 9 10 6 C 0.000000 7 H 2.593955 0.000000 8 H 3.249745 2.403612 0.000000 9 H 2.108223 3.891875 3.162716 0.000000 10 H 1.073593 2.902690 3.948668 3.054218 0.000000 11 H 1.074223 2.583783 3.564032 2.413544 1.805449 12 H 2.450918 1.815348 3.042757 4.073905 2.173933 13 H 4.082718 4.224628 2.390946 3.638641 4.511755 14 H 3.618074 3.792035 3.043929 4.080194 3.605038 15 H 2.653680 4.342987 4.007358 3.036328 2.531216 16 H 3.381969 5.013272 3.820045 2.468965 3.779670 11 12 13 14 15 11 H 0.000000 12 H 3.051221 0.000000 13 H 4.866346 3.769220 0.000000 14 H 4.566336 2.611899 1.811205 0.000000 15 H 3.713817 3.171960 3.096565 2.282381 0.000000 16 H 4.256664 4.354824 2.554841 2.915896 1.810494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033142 1.226979 -0.238011 2 6 0 1.383550 0.058466 0.410994 3 6 0 1.118434 -1.194632 -0.106855 4 6 0 -1.029495 -1.215059 -0.250139 5 6 0 -1.409671 -0.065734 0.407204 6 6 0 -1.105871 1.183334 -0.115167 7 1 0 1.270482 2.165105 0.227872 8 1 0 1.522120 0.128258 1.478986 9 1 0 -1.630836 -0.119076 1.457330 10 1 0 -1.134790 1.346691 -1.175864 11 1 0 -1.299370 2.060197 0.474430 12 1 0 1.031952 1.234906 -1.312687 13 1 0 1.306339 -2.049532 0.516027 14 1 0 1.241772 -1.364023 -1.159197 15 1 0 -1.027059 -1.177911 -1.323606 16 1 0 -1.221147 -2.184741 0.168544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355877 3.7298075 2.3715200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5231751023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.000804 0.004553 -0.014078 Ang= -1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724478. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601146260 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883009 -0.004946754 0.002849839 2 6 -0.004286742 0.001228302 0.001333575 3 6 -0.000326286 0.001406824 0.001351865 4 6 0.000482846 -0.001023091 -0.002270526 5 6 0.002789358 0.006140883 0.002656188 6 6 0.001500037 0.000096382 0.002488705 7 1 -0.001567242 0.002140042 -0.002382837 8 1 0.001718517 -0.000606184 -0.000672713 9 1 -0.000149889 -0.001769208 0.001460011 10 1 -0.001766291 -0.001214887 -0.002018101 11 1 -0.000805494 0.000449682 -0.001514982 12 1 -0.000144851 0.001211847 0.000117937 13 1 0.000941042 -0.001050779 -0.001551161 14 1 -0.001215219 0.000573842 -0.003102086 15 1 0.003294718 -0.003482745 0.001163380 16 1 -0.001347514 0.000845844 0.000090906 ------------------------------------------------------------------- Cartesian Forces: Max 0.006140883 RMS 0.002062435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130200 RMS 0.001249519 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18936 0.00295 0.01330 0.01424 0.01852 Eigenvalues --- 0.02153 0.02824 0.03321 0.03993 0.04549 Eigenvalues --- 0.04563 0.04914 0.05678 0.05864 0.06056 Eigenvalues --- 0.06602 0.06669 0.07161 0.07439 0.07831 Eigenvalues --- 0.08284 0.09427 0.10169 0.12352 0.12528 Eigenvalues --- 0.16064 0.17819 0.22461 0.30481 0.36123 Eigenvalues --- 0.38014 0.38192 0.38240 0.38541 0.38732 Eigenvalues --- 0.38798 0.38939 0.38963 0.39295 0.41630 Eigenvalues --- 0.45513 0.482411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58937 -0.54302 -0.23795 -0.22422 0.20838 R13 D36 D35 D17 D20 1 0.20131 -0.12067 -0.11229 0.10868 0.10683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.20838 -0.00245 -0.18936 2 R2 -0.57830 -0.54302 0.00211 0.00295 3 R3 0.00421 -0.00235 0.00059 0.01330 4 R4 0.00349 -0.00246 -0.00147 0.01424 5 R5 -0.06549 -0.23795 0.00087 0.01852 6 R6 -0.00001 0.00369 -0.00029 0.02153 7 R7 0.58129 0.58937 0.00012 0.02824 8 R8 -0.00413 0.00076 -0.00241 0.03321 9 R9 -0.00342 0.00339 0.00078 0.03993 10 R10 -0.06321 -0.22422 -0.00118 0.04549 11 R11 -0.00343 0.00280 -0.00164 0.04563 12 R12 -0.00414 0.00097 0.00511 0.04914 13 R13 0.06552 0.20131 0.00115 0.05678 14 R14 0.00001 -0.00134 0.00047 0.05864 15 R15 0.00350 -0.00291 -0.00229 0.06056 16 R16 0.00420 -0.00229 0.00221 0.06602 17 A1 0.10703 0.09376 0.00186 0.06669 18 A2 -0.04906 -0.03960 0.00124 0.07161 19 A3 -0.02016 -0.03587 -0.00236 0.07439 20 A4 0.04932 0.00309 -0.00069 0.07831 21 A5 0.00937 0.03914 0.00436 0.08284 22 A6 -0.02087 0.00204 -0.00010 0.09427 23 A7 0.00812 0.01425 0.00094 0.10169 24 A8 -0.01325 -0.00267 -0.00239 0.12352 25 A9 0.00572 -0.01188 -0.00316 0.12528 26 A10 -0.10956 -0.09960 0.00194 0.16064 27 A11 0.04493 0.03294 0.00208 0.17819 28 A12 0.02506 0.04364 0.00013 0.22461 29 A13 -0.04807 -0.01649 0.00268 0.30481 30 A14 -0.00786 -0.01128 -0.00180 0.36123 31 A15 0.02030 -0.00692 -0.00005 0.38014 32 A16 -0.10980 -0.08302 0.00140 0.38192 33 A17 -0.00862 -0.03467 0.00021 0.38240 34 A18 -0.04545 -0.01871 0.00043 0.38541 35 A19 0.02075 0.04117 0.00010 0.38732 36 A20 0.04735 0.04106 0.00019 0.38798 37 A21 0.01950 -0.01121 0.00009 0.38939 38 A22 -0.00720 -0.01709 0.00122 0.38963 39 A23 0.01357 0.01937 0.00016 0.39295 40 A24 -0.00598 0.00035 0.00001 0.41630 41 A25 0.10569 0.08874 -0.00227 0.45513 42 A26 0.01021 0.04268 0.00106 0.48241 43 A27 0.04547 -0.01166 0.000001000.00000 44 A28 -0.01988 -0.03589 0.000001000.00000 45 A29 -0.04431 -0.02891 0.000001000.00000 46 A30 -0.01579 0.00594 0.000001000.00000 47 D1 0.05540 0.04270 0.000001000.00000 48 D2 0.05275 0.04653 0.000001000.00000 49 D3 0.16563 0.09171 0.000001000.00000 50 D4 0.16298 0.09554 0.000001000.00000 51 D5 -0.01242 -0.04745 0.000001000.00000 52 D6 -0.01507 -0.04362 0.000001000.00000 53 D7 -0.00607 0.01789 0.000001000.00000 54 D8 -0.00115 0.03207 0.000001000.00000 55 D9 0.01042 0.01796 0.000001000.00000 56 D10 -0.01479 0.02254 0.000001000.00000 57 D11 -0.00987 0.03672 0.000001000.00000 58 D12 0.00170 0.02261 0.000001000.00000 59 D13 -0.00425 0.00919 0.000001000.00000 60 D14 0.00067 0.02337 0.000001000.00000 61 D15 0.01224 0.00926 0.000001000.00000 62 D16 0.05301 0.03755 0.000001000.00000 63 D17 0.16387 0.10868 0.000001000.00000 64 D18 -0.01509 -0.02221 0.000001000.00000 65 D19 0.05166 0.03570 0.000001000.00000 66 D20 0.16252 0.10683 0.000001000.00000 67 D21 -0.01644 -0.02406 0.000001000.00000 68 D22 0.00621 0.01316 0.000001000.00000 69 D23 0.00279 0.02857 0.000001000.00000 70 D24 0.01409 0.00690 0.000001000.00000 71 D25 -0.00777 0.00292 0.000001000.00000 72 D26 -0.01118 0.01832 0.000001000.00000 73 D27 0.00011 -0.00335 0.000001000.00000 74 D28 0.00363 -0.00974 0.000001000.00000 75 D29 0.00022 0.00567 0.000001000.00000 76 D30 0.01151 -0.01600 0.000001000.00000 77 D31 -0.04892 -0.04746 0.000001000.00000 78 D32 -0.04899 -0.05584 0.000001000.00000 79 D33 0.01548 0.02537 0.000001000.00000 80 D34 0.01541 0.01698 0.000001000.00000 81 D35 -0.16414 -0.11229 0.000001000.00000 82 D36 -0.16421 -0.12067 0.000001000.00000 83 D37 -0.05905 -0.05474 0.000001000.00000 84 D38 0.01180 0.03937 0.000001000.00000 85 D39 -0.16892 -0.08858 0.000001000.00000 86 D40 -0.05503 -0.04258 0.000001000.00000 87 D41 0.01582 0.05154 0.000001000.00000 88 D42 -0.16490 -0.07641 0.000001000.00000 RFO step: Lambda0=3.178974868D-05 Lambda=-2.55412287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05223462 RMS(Int)= 0.00124493 Iteration 2 RMS(Cart)= 0.00149891 RMS(Int)= 0.00033121 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00033121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00062 0.00000 -0.00102 -0.00098 2.61028 R2 4.04965 -0.00111 0.00000 -0.01225 -0.01231 4.03734 R3 2.02955 0.00011 0.00000 -0.00017 -0.00017 2.02938 R4 2.03090 -0.00006 0.00000 -0.00044 -0.00044 2.03046 R5 2.61077 0.00107 0.00000 -0.00055 -0.00056 2.61021 R6 2.03940 -0.00152 0.00000 -0.00517 -0.00517 2.03423 R7 4.06820 -0.00311 0.00000 -0.01664 -0.01659 4.05161 R8 2.03015 0.00004 0.00000 -0.00033 -0.00033 2.02982 R9 2.02768 0.00108 0.00000 0.00206 0.00206 2.02973 R10 2.60315 0.00313 0.00000 0.00460 0.00464 2.60779 R11 2.02978 0.00105 0.00000 0.00091 0.00091 2.03069 R12 2.02854 -0.00007 0.00000 0.00046 0.00046 2.02900 R13 2.62212 -0.00291 0.00000 -0.00832 -0.00838 2.61373 R14 2.03049 0.00108 0.00000 0.00361 0.00361 2.03410 R15 2.02880 -0.00013 0.00000 0.00113 0.00113 2.02993 R16 2.02999 -0.00001 0.00000 -0.00030 -0.00030 2.02969 A1 1.78132 0.00083 0.00000 0.02081 0.02017 1.80149 A2 2.07018 0.00167 0.00000 0.01992 0.02008 2.09026 A3 2.06710 0.00009 0.00000 0.00439 0.00455 2.07166 A4 1.78596 -0.00240 0.00000 -0.03042 -0.03001 1.75594 A5 1.62719 -0.00058 0.00000 -0.02012 -0.02031 1.60688 A6 2.01261 -0.00070 0.00000 -0.00982 -0.01053 2.00208 A7 2.14396 -0.00072 0.00000 -0.01455 -0.01490 2.12906 A8 2.02937 0.00110 0.00000 0.01438 0.01462 2.04398 A9 2.04231 -0.00032 0.00000 0.00148 0.00152 2.04383 A10 1.79776 0.00022 0.00000 0.00899 0.00788 1.80564 A11 2.06109 -0.00018 0.00000 0.01687 0.01699 2.07808 A12 2.08145 0.00177 0.00000 0.00513 0.00513 2.08658 A13 1.77782 0.00015 0.00000 -0.00899 -0.00874 1.76908 A14 1.61873 -0.00250 0.00000 -0.03227 -0.03183 1.58690 A15 2.00744 -0.00045 0.00000 -0.00603 -0.00655 2.00090 A16 1.80872 -0.00047 0.00000 -0.00541 -0.00630 1.80241 A17 1.63477 -0.00207 0.00000 -0.03939 -0.03875 1.59602 A18 1.73224 0.00056 0.00000 0.02352 0.02402 1.75626 A19 2.03608 0.00191 0.00000 0.03290 0.03271 2.06879 A20 2.11564 -0.00050 0.00000 -0.01897 -0.01884 2.09680 A21 2.00583 -0.00040 0.00000 -0.00321 -0.00310 2.00274 A22 2.10713 0.00091 0.00000 0.01487 0.01425 2.12138 A23 2.07346 -0.00194 0.00000 -0.02227 -0.02205 2.05141 A24 2.04619 0.00125 0.00000 0.00545 0.00576 2.05195 A25 1.83222 -0.00120 0.00000 -0.01956 -0.02035 1.81187 A26 1.53794 0.00225 0.00000 0.04949 0.04958 1.58752 A27 1.76668 0.00109 0.00000 0.00843 0.00893 1.77561 A28 2.09788 -0.00168 0.00000 -0.02387 -0.02383 2.07406 A29 2.08144 0.00039 0.00000 0.00133 0.00143 2.08287 A30 1.99677 0.00029 0.00000 0.00513 0.00438 2.00116 D1 1.19461 -0.00002 0.00000 -0.03719 -0.03788 1.15673 D2 -1.54827 -0.00015 0.00000 -0.04166 -0.04210 -1.59037 D3 3.13932 -0.00165 0.00000 -0.05159 -0.05192 3.08740 D4 0.39644 -0.00179 0.00000 -0.05607 -0.05615 0.34029 D5 -0.55846 0.00015 0.00000 -0.02711 -0.02727 -0.58573 D6 2.98185 0.00002 0.00000 -0.03158 -0.03150 2.95035 D7 -0.13154 -0.00007 0.00000 0.06834 0.06817 -0.06337 D8 -2.24008 0.00116 0.00000 0.08114 0.08136 -2.15872 D9 2.04440 0.00035 0.00000 0.06539 0.06518 2.10958 D10 -2.28225 -0.00129 0.00000 0.05023 0.05034 -2.23191 D11 1.89240 -0.00005 0.00000 0.06304 0.06353 1.95593 D12 -0.10631 -0.00086 0.00000 0.04729 0.04735 -0.05896 D13 1.96259 0.00001 0.00000 0.07121 0.07081 2.03339 D14 -0.14595 0.00125 0.00000 0.08401 0.08399 -0.06196 D15 -2.14466 0.00044 0.00000 0.06826 0.06781 -2.07685 D16 -1.06271 0.00041 0.00000 -0.02950 -0.02946 -1.09217 D17 -3.00435 0.00016 0.00000 -0.03216 -0.03194 -3.03629 D18 0.69491 -0.00185 0.00000 -0.06083 -0.06098 0.63393 D19 1.67742 0.00084 0.00000 -0.02230 -0.02246 1.65497 D20 -0.26421 0.00059 0.00000 -0.02496 -0.02494 -0.28915 D21 -2.84814 -0.00142 0.00000 -0.05363 -0.05398 -2.90212 D22 -0.15403 0.00086 0.00000 0.08331 0.08326 -0.07078 D23 1.91532 0.00212 0.00000 0.10447 0.10468 2.02001 D24 -2.34336 0.00135 0.00000 0.09636 0.09636 -2.24700 D25 1.98997 0.00081 0.00000 0.10179 0.10151 2.09148 D26 -2.22386 0.00207 0.00000 0.12295 0.12294 -2.10092 D27 -0.19935 0.00130 0.00000 0.11484 0.11462 -0.08474 D28 -2.26381 -0.00028 0.00000 0.08582 0.08583 -2.17798 D29 -0.19445 0.00098 0.00000 0.10698 0.10726 -0.08720 D30 1.83005 0.00021 0.00000 0.09887 0.09893 1.92898 D31 1.17462 0.00095 0.00000 -0.01703 -0.01730 1.15732 D32 -1.60280 0.00003 0.00000 -0.01193 -0.01199 -1.61479 D33 -0.59280 0.00298 0.00000 0.02073 0.02093 -0.57187 D34 2.91297 0.00206 0.00000 0.02583 0.02624 2.93921 D35 3.09274 0.00108 0.00000 -0.00033 -0.00064 3.09210 D36 0.31532 0.00015 0.00000 0.00477 0.00467 0.31999 D37 -1.04342 -0.00062 0.00000 -0.05224 -0.05173 -1.09515 D38 0.64401 0.00079 0.00000 -0.01273 -0.01272 0.63129 D39 -3.00490 -0.00133 0.00000 -0.04954 -0.04916 -3.05406 D40 1.73948 -0.00035 0.00000 -0.06290 -0.06263 1.67685 D41 -2.85627 0.00105 0.00000 -0.02339 -0.02362 -2.87990 D42 -0.22200 -0.00107 0.00000 -0.06020 -0.06006 -0.28206 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.151560 0.001800 NO RMS Displacement 0.052195 0.001200 NO Predicted change in Energy=-1.494503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897042 2.243192 1.372722 2 6 0 0.584749 0.957037 1.768026 3 6 0 0.646609 -0.111960 0.895494 4 6 0 -0.815021 0.375704 -0.595360 5 6 0 -1.377784 1.541709 -0.117784 6 6 0 -0.647827 2.712962 -0.026278 7 1 0 0.788774 3.055378 2.066910 8 1 0 -0.049318 0.849447 2.631257 9 1 0 -2.258811 1.454685 0.494470 10 1 0 0.080662 2.930026 -0.785273 11 1 0 -1.095817 3.578349 0.425411 12 1 0 1.663414 2.383818 0.632863 13 1 0 0.300788 -1.074375 1.224021 14 1 0 1.420361 -0.144208 0.151227 15 1 0 -0.057514 0.444721 -1.354418 16 1 0 -1.388906 -0.531564 -0.614230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381299 0.000000 3 C 2.416031 1.381265 0.000000 4 C 3.208117 2.807649 2.144019 0.000000 5 C 2.808651 2.783821 2.803483 1.379982 0.000000 6 C 2.136470 2.796792 3.241205 2.411344 1.383128 7 H 1.073902 2.129317 3.380008 4.103716 3.429002 8 H 2.102863 1.076468 2.102734 3.349894 3.130699 9 H 3.369344 3.155223 3.325156 2.106290 1.076400 10 H 2.407314 3.265904 3.521214 2.713462 2.121328 11 H 2.579055 3.390898 4.107968 3.373093 2.126610 12 H 1.074473 2.118447 2.707725 3.418141 3.243687 13 H 3.374001 2.122077 1.074134 2.580291 3.385549 14 H 2.732324 2.127212 1.074088 2.413427 3.277850 15 H 3.403376 3.228719 2.422351 1.074593 2.115599 16 H 4.107652 3.433131 2.568784 1.073702 2.131911 6 7 8 9 10 6 C 0.000000 7 H 2.561739 0.000000 8 H 3.300514 2.426317 0.000000 9 H 2.109434 3.784516 3.132736 0.000000 10 H 1.074191 2.941443 4.002297 3.047542 0.000000 11 H 1.074064 2.553370 3.661669 2.422246 1.808365 12 H 2.425827 1.809000 3.046526 4.033149 2.194210 13 H 4.099639 4.243047 2.409145 3.671503 4.485637 14 H 3.531618 3.782340 3.049239 4.026237 3.481773 15 H 2.693945 4.386025 4.006180 3.046986 2.553382 16 H 3.379620 4.979654 3.772913 2.435392 3.764504 11 12 13 14 15 11 H 0.000000 12 H 3.013850 0.000000 13 H 4.923020 3.763683 0.000000 14 H 4.501529 2.584950 1.808187 0.000000 15 H 3.750399 3.266646 3.014030 2.190415 0.000000 16 H 4.249487 4.401289 2.555166 2.937337 1.809314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025106 1.234514 -0.207678 2 6 0 1.390118 0.054885 0.411377 3 6 0 1.115689 -1.179016 -0.145464 4 6 0 -1.026699 -1.231678 -0.210436 5 6 0 -1.391515 -0.055477 0.412309 6 6 0 -1.109758 1.177419 -0.147712 7 1 0 1.211574 2.172666 0.280549 8 1 0 1.549640 0.088208 1.475438 9 1 0 -1.577996 -0.090440 1.471856 10 1 0 -1.160611 1.285319 -1.215259 11 1 0 -1.336748 2.070412 0.404243 12 1 0 1.032593 1.277573 -1.281262 13 1 0 1.332113 -2.066382 0.419785 14 1 0 1.168355 -1.302855 -1.211088 15 1 0 -1.020470 -1.263272 -1.284546 16 1 0 -1.216097 -2.175109 0.265905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343772 3.7564452 2.3791153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8068109888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000850 -0.003468 -0.002425 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602617155 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237604 0.000880625 -0.000767653 2 6 -0.001967092 -0.000682681 -0.000754137 3 6 0.000439698 -0.000311354 0.000852203 4 6 -0.000398798 0.000675977 -0.000829076 5 6 -0.000098572 -0.000805228 0.000280603 6 6 0.001185496 -0.000059167 0.000276405 7 1 -0.000120734 -0.000059377 0.000028019 8 1 0.000637556 -0.000123306 0.000590224 9 1 0.000125974 -0.000053798 0.000093388 10 1 0.000073325 0.000001377 0.000050121 11 1 0.000197030 0.000182778 -0.000153989 12 1 0.000195453 0.000175747 0.000212783 13 1 0.000405224 -0.000288584 -0.000390366 14 1 0.000026488 0.000730496 0.000156763 15 1 -0.000218809 -0.000368812 -0.000043832 16 1 -0.000244635 0.000105307 0.000398544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967092 RMS 0.000525921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044139 RMS 0.000246894 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18621 0.00288 0.01279 0.01567 0.01847 Eigenvalues --- 0.02187 0.02808 0.03218 0.03966 0.04463 Eigenvalues --- 0.04616 0.05000 0.05703 0.05837 0.06038 Eigenvalues --- 0.06588 0.06666 0.07172 0.07404 0.07838 Eigenvalues --- 0.08331 0.09392 0.10000 0.11924 0.12356 Eigenvalues --- 0.16033 0.17863 0.22189 0.30499 0.36090 Eigenvalues --- 0.38014 0.38194 0.38240 0.38540 0.38733 Eigenvalues --- 0.38798 0.38938 0.38964 0.39275 0.41697 Eigenvalues --- 0.45619 0.482141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59296 -0.53698 -0.23860 -0.22484 0.20869 R13 D36 D20 D35 A10 1 0.19985 -0.12533 0.11512 -0.10495 -0.10241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06437 0.20869 0.00145 -0.18621 2 R2 -0.57864 -0.53698 0.00110 0.00288 3 R3 0.00419 -0.00261 0.00001 0.01279 4 R4 0.00348 -0.00260 0.00040 0.01567 5 R5 -0.06489 -0.23860 0.00005 0.01847 6 R6 0.00000 0.00457 0.00017 0.02187 7 R7 0.58054 0.59296 -0.00006 0.02808 8 R8 -0.00414 0.00073 -0.00037 0.03218 9 R9 -0.00344 0.00325 0.00007 0.03966 10 R10 -0.06400 -0.22484 -0.00017 0.04463 11 R11 -0.00344 0.00253 0.00003 0.04616 12 R12 -0.00415 0.00095 0.00023 0.05000 13 R13 0.06498 0.19985 -0.00003 0.05703 14 R14 0.00000 -0.00237 -0.00008 0.05837 15 R15 0.00348 -0.00320 0.00015 0.06038 16 R16 0.00419 -0.00238 0.00009 0.06588 17 A1 0.10775 0.09201 -0.00021 0.06666 18 A2 -0.04646 -0.03446 0.00013 0.07172 19 A3 -0.01997 -0.03920 0.00024 0.07404 20 A4 0.04682 -0.00271 0.00007 0.07838 21 A5 0.00883 0.04287 -0.00041 0.08331 22 A6 -0.01847 0.00587 -0.00013 0.09392 23 A7 0.00398 0.00730 0.00037 0.10000 24 A8 -0.01141 0.00273 -0.00069 0.11924 25 A9 0.00777 -0.00554 0.00015 0.12356 26 A10 -0.10879 -0.10241 0.00021 0.16033 27 A11 0.04520 0.03390 0.00003 0.17863 28 A12 0.02109 0.03983 -0.00037 0.22189 29 A13 -0.04659 -0.01141 -0.00045 0.30499 30 A14 -0.00779 -0.01428 0.00005 0.36090 31 A15 0.01800 -0.00745 -0.00001 0.38014 32 A16 -0.10900 -0.08607 -0.00018 0.38194 33 A17 -0.00795 -0.03415 -0.00001 0.38240 34 A18 -0.04586 -0.01970 -0.00003 0.38540 35 A19 0.01894 0.04056 -0.00002 0.38733 36 A20 0.04640 0.04159 -0.00001 0.38798 37 A21 0.01792 -0.01201 -0.00002 0.38938 38 A22 -0.00373 -0.01656 -0.00016 0.38964 39 A23 0.01181 0.01927 0.00003 0.39275 40 A24 -0.00791 0.00364 0.00018 0.41697 41 A25 0.10719 0.08483 0.00020 0.45619 42 A26 0.01029 0.04305 0.00038 0.48214 43 A27 0.04626 -0.01030 0.000001000.00000 44 A28 -0.02186 -0.03797 0.000001000.00000 45 A29 -0.04649 -0.02986 0.000001000.00000 46 A30 -0.01872 0.00606 0.000001000.00000 47 D1 0.05501 0.04649 0.000001000.00000 48 D2 0.05246 0.03503 0.000001000.00000 49 D3 0.16689 0.09141 0.000001000.00000 50 D4 0.16434 0.07995 0.000001000.00000 51 D5 -0.01307 -0.04623 0.000001000.00000 52 D6 -0.01562 -0.05769 0.000001000.00000 53 D7 -0.00311 0.02417 0.000001000.00000 54 D8 -0.00067 0.03740 0.000001000.00000 55 D9 0.01070 0.02213 0.000001000.00000 56 D10 -0.01304 0.02754 0.000001000.00000 57 D11 -0.01059 0.04077 0.000001000.00000 58 D12 0.00078 0.02550 0.000001000.00000 59 D13 -0.00216 0.01223 0.000001000.00000 60 D14 0.00029 0.02546 0.000001000.00000 61 D15 0.01165 0.01019 0.000001000.00000 62 D16 0.05371 0.03313 0.000001000.00000 63 D17 0.16510 0.10190 0.000001000.00000 64 D18 -0.01513 -0.03338 0.000001000.00000 65 D19 0.05218 0.04635 0.000001000.00000 66 D20 0.16356 0.11512 0.000001000.00000 67 D21 -0.01666 -0.02016 0.000001000.00000 68 D22 0.00274 0.01148 0.000001000.00000 69 D23 0.00228 0.02978 0.000001000.00000 70 D24 0.01349 0.00765 0.000001000.00000 71 D25 -0.01087 0.00284 0.000001000.00000 72 D26 -0.01133 0.02114 0.000001000.00000 73 D27 -0.00012 -0.00098 0.000001000.00000 74 D28 0.00054 -0.00938 0.000001000.00000 75 D29 0.00009 0.00892 0.000001000.00000 76 D30 0.01130 -0.01320 0.000001000.00000 77 D31 -0.05223 -0.03881 0.000001000.00000 78 D32 -0.05120 -0.05920 0.000001000.00000 79 D33 0.01513 0.03904 0.000001000.00000 80 D34 0.01616 0.01865 0.000001000.00000 81 D35 -0.16506 -0.10495 0.000001000.00000 82 D36 -0.16404 -0.12533 0.000001000.00000 83 D37 -0.05656 -0.06482 0.000001000.00000 84 D38 0.01223 0.02421 0.000001000.00000 85 D39 -0.16720 -0.09720 0.000001000.00000 86 D40 -0.05361 -0.04127 0.000001000.00000 87 D41 0.01518 0.04776 0.000001000.00000 88 D42 -0.16425 -0.07365 0.000001000.00000 RFO step: Lambda0=1.131592626D-05 Lambda=-3.97878205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04199228 RMS(Int)= 0.00076230 Iteration 2 RMS(Cart)= 0.00096987 RMS(Int)= 0.00020932 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00076 0.00000 -0.00052 -0.00048 2.60980 R2 4.03734 -0.00104 0.00000 0.00892 0.00892 4.04626 R3 2.02938 -0.00001 0.00000 0.00000 0.00000 2.02938 R4 2.03046 0.00002 0.00000 -0.00035 -0.00035 2.03011 R5 2.61021 -0.00026 0.00000 0.00289 0.00286 2.61308 R6 2.03423 0.00011 0.00000 0.00049 0.00049 2.03472 R7 4.05161 0.00048 0.00000 -0.01740 -0.01740 4.03421 R8 2.02982 0.00001 0.00000 -0.00040 -0.00040 2.02942 R9 2.02973 -0.00011 0.00000 0.00022 0.00022 2.02996 R10 2.60779 -0.00051 0.00000 0.00398 0.00401 2.61180 R11 2.03069 -0.00015 0.00000 -0.00092 -0.00092 2.02977 R12 2.02900 0.00003 0.00000 0.00053 0.00053 2.02953 R13 2.61373 0.00070 0.00000 -0.00386 -0.00390 2.60983 R14 2.03410 -0.00005 0.00000 -0.00074 -0.00074 2.03337 R15 2.02993 0.00001 0.00000 0.00005 0.00005 2.02998 R16 2.02969 0.00000 0.00000 -0.00016 -0.00016 2.02953 A1 1.80149 0.00002 0.00000 0.00189 0.00130 1.80279 A2 2.09026 0.00000 0.00000 -0.00073 -0.00071 2.08955 A3 2.07166 -0.00001 0.00000 0.00171 0.00179 2.07345 A4 1.75594 0.00000 0.00000 0.00909 0.00947 1.76541 A5 1.60688 0.00008 0.00000 -0.01255 -0.01250 1.59438 A6 2.00208 -0.00004 0.00000 -0.00046 -0.00047 2.00161 A7 2.12906 -0.00022 0.00000 -0.00816 -0.00852 2.12054 A8 2.04398 0.00017 0.00000 0.00826 0.00826 2.05224 A9 2.04383 0.00020 0.00000 0.00998 0.00992 2.05374 A10 1.80564 -0.00013 0.00000 0.00088 0.00010 1.80574 A11 2.07808 0.00018 0.00000 0.01112 0.01124 2.08932 A12 2.08658 -0.00022 0.00000 -0.01875 -0.01871 2.06787 A13 1.76908 0.00005 0.00000 -0.00043 -0.00013 1.76895 A14 1.58690 0.00006 0.00000 0.01077 0.01104 1.59794 A15 2.00090 0.00003 0.00000 0.00136 0.00127 2.00217 A16 1.80241 -0.00017 0.00000 0.00202 0.00130 1.80372 A17 1.59602 0.00016 0.00000 0.00843 0.00858 1.60460 A18 1.75626 -0.00003 0.00000 0.00420 0.00456 1.76082 A19 2.06879 -0.00006 0.00000 0.00194 0.00194 2.07073 A20 2.09680 0.00008 0.00000 -0.00776 -0.00765 2.08915 A21 2.00274 0.00000 0.00000 -0.00109 -0.00119 2.00155 A22 2.12138 -0.00016 0.00000 0.00034 -0.00018 2.12119 A23 2.05141 0.00013 0.00000 -0.00116 -0.00098 2.05043 A24 2.05195 0.00005 0.00000 -0.00353 -0.00335 2.04860 A25 1.81187 0.00007 0.00000 -0.00877 -0.00947 1.80240 A26 1.58752 0.00012 0.00000 0.00700 0.00719 1.59471 A27 1.77561 -0.00024 0.00000 -0.01628 -0.01591 1.75969 A28 2.07406 0.00008 0.00000 0.00496 0.00494 2.07899 A29 2.08287 0.00005 0.00000 0.00597 0.00597 2.08884 A30 2.00116 -0.00010 0.00000 -0.00130 -0.00137 1.99979 D1 1.15673 0.00016 0.00000 -0.02370 -0.02405 1.13268 D2 -1.59037 -0.00031 0.00000 -0.05476 -0.05493 -1.64530 D3 3.08740 0.00018 0.00000 -0.01142 -0.01169 3.07570 D4 0.34029 -0.00029 0.00000 -0.04249 -0.04257 0.29772 D5 -0.58573 0.00005 0.00000 -0.01049 -0.01057 -0.59630 D6 2.95035 -0.00042 0.00000 -0.04155 -0.04145 2.90890 D7 -0.06337 0.00014 0.00000 0.06125 0.06110 -0.00227 D8 -2.15872 0.00002 0.00000 0.05544 0.05542 -2.10330 D9 2.10958 0.00012 0.00000 0.05702 0.05704 2.16662 D10 -2.23191 0.00013 0.00000 0.05757 0.05743 -2.17448 D11 1.95593 0.00000 0.00000 0.05176 0.05175 2.00768 D12 -0.05896 0.00011 0.00000 0.05334 0.05336 -0.00560 D13 2.03339 0.00016 0.00000 0.05969 0.05957 2.09296 D14 -0.06196 0.00003 0.00000 0.05388 0.05389 -0.00807 D15 -2.07685 0.00014 0.00000 0.05546 0.05550 -2.02134 D16 -1.09217 -0.00025 0.00000 -0.03969 -0.03954 -1.13171 D17 -3.03629 -0.00031 0.00000 -0.04504 -0.04484 -3.08113 D18 0.63393 -0.00032 0.00000 -0.03247 -0.03253 0.60140 D19 1.65497 0.00022 0.00000 -0.00899 -0.00899 1.64597 D20 -0.28915 0.00015 0.00000 -0.01434 -0.01429 -0.30344 D21 -2.90212 0.00014 0.00000 -0.00178 -0.00198 -2.90410 D22 -0.07078 0.00019 0.00000 0.06801 0.06803 -0.00275 D23 2.02001 0.00015 0.00000 0.07277 0.07276 2.09277 D24 -2.24700 0.00018 0.00000 0.07400 0.07404 -2.17296 D25 2.09148 0.00037 0.00000 0.08046 0.08044 2.17192 D26 -2.10092 0.00032 0.00000 0.08522 0.08517 -2.01575 D27 -0.08474 0.00036 0.00000 0.08645 0.08644 0.00170 D28 -2.17798 0.00042 0.00000 0.08428 0.08430 -2.09369 D29 -0.08720 0.00038 0.00000 0.08904 0.08903 0.00183 D30 1.92898 0.00041 0.00000 0.09027 0.09030 2.01929 D31 1.15732 0.00010 0.00000 -0.02104 -0.02127 1.13605 D32 -1.61479 0.00002 0.00000 -0.00705 -0.00710 -1.62189 D33 -0.57187 0.00003 0.00000 -0.03284 -0.03285 -0.60471 D34 2.93921 -0.00005 0.00000 -0.01885 -0.01868 2.92053 D35 3.09210 -0.00002 0.00000 -0.01804 -0.01829 3.07381 D36 0.31999 -0.00010 0.00000 -0.00405 -0.00412 0.31587 D37 -1.09515 -0.00039 0.00000 -0.03799 -0.03777 -1.13292 D38 0.63129 -0.00018 0.00000 -0.03323 -0.03325 0.59804 D39 -3.05406 -0.00017 0.00000 -0.01440 -0.01415 -3.06821 D40 1.67685 -0.00030 0.00000 -0.05150 -0.05144 1.62541 D41 -2.87990 -0.00009 0.00000 -0.04674 -0.04692 -2.92682 D42 -0.28206 -0.00007 0.00000 -0.02792 -0.02782 -0.30988 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.135990 0.001800 NO RMS Displacement 0.042038 0.001200 NO Predicted change in Energy=-2.161899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875428 2.244374 1.399465 2 6 0 0.569306 0.949710 1.770175 3 6 0 0.657539 -0.098731 0.872917 4 6 0 -0.836001 0.364045 -0.580562 5 6 0 -1.375111 1.549514 -0.117707 6 6 0 -0.625852 2.707974 -0.055155 7 1 0 0.738948 3.045590 2.101386 8 1 0 -0.052254 0.813531 2.638773 9 1 0 -2.242656 1.486562 0.515699 10 1 0 0.120826 2.888743 -0.805978 11 1 0 -1.053577 3.595534 0.372311 12 1 0 1.657587 2.405762 0.680946 13 1 0 0.359392 -1.084978 1.175788 14 1 0 1.431696 -0.072246 0.128672 15 1 0 -0.108121 0.402788 -1.369482 16 1 0 -1.425748 -0.533250 -0.558190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381047 0.000000 3 C 2.411403 1.382781 0.000000 4 C 3.222597 2.800688 2.134812 0.000000 5 C 2.801708 2.775720 2.798163 1.382104 0.000000 6 C 2.141188 2.802093 3.222732 2.411269 1.381062 7 H 1.073903 2.128660 3.376761 4.106579 3.410552 8 H 2.108029 1.076728 2.110516 3.343712 3.144806 9 H 3.328328 3.125548 3.324438 2.107252 1.076011 10 H 2.418391 3.255388 3.468681 2.709323 2.122517 11 H 2.569385 3.404138 4.101965 3.376067 2.128309 12 H 1.074285 2.119166 2.703596 3.460923 3.250887 13 H 3.376523 2.130097 1.073921 2.571653 3.409133 14 H 2.700199 2.117225 1.074207 2.415742 3.250996 15 H 3.467834 3.258140 2.422005 1.074107 2.118298 16 H 4.104024 3.405979 2.564558 1.073983 2.129436 6 7 8 9 10 6 C 0.000000 7 H 2.574360 0.000000 8 H 3.342929 2.428348 0.000000 9 H 2.105178 3.719534 3.123824 0.000000 10 H 1.074217 2.976482 4.025267 3.049424 0.000000 11 H 1.073982 2.550546 3.725458 2.425331 1.807524 12 H 2.418113 1.808570 3.048253 4.010502 2.192224 13 H 4.107605 4.249987 2.431895 3.717418 4.446883 14 H 3.463657 3.753985 3.047510 4.010054 3.370371 15 H 2.703588 4.443968 4.029633 3.047083 2.559282 16 H 3.376154 4.956546 3.731069 2.429037 3.763419 11 12 13 14 15 11 H 0.000000 12 H 2.976780 0.000000 13 H 4.954721 3.757053 0.000000 14 H 4.437178 2.548835 1.808844 0.000000 15 H 3.757839 3.366584 2.985033 2.200263 0.000000 16 H 4.248671 4.436238 2.549081 2.974775 1.808453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071886 1.203252 -0.180812 2 6 0 1.388118 -0.001908 0.414903 3 6 0 1.064091 -1.208137 -0.178480 4 6 0 -1.070717 -1.203900 -0.179402 5 6 0 -1.387598 0.001956 0.417013 6 6 0 -1.069295 1.207368 -0.177123 7 1 0 1.282222 2.122536 0.332944 8 1 0 1.573715 -0.000302 1.475513 9 1 0 -1.550103 0.002261 1.480682 10 1 0 -1.096674 1.285589 -1.248138 11 1 0 -1.268302 2.125633 0.343092 12 1 0 1.095508 1.272737 -1.252587 13 1 0 1.273461 -2.127441 0.335672 14 1 0 1.093570 -1.276095 -1.250130 15 1 0 -1.106692 -1.273672 -1.250636 16 1 0 -1.275615 -2.123027 0.336992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368016 3.7641731 2.3843328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9097968438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.000063 -0.001724 0.017703 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784857 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490517 -0.000957661 0.000975973 2 6 0.000986555 0.000379795 0.000470647 3 6 -0.000290797 0.000697962 -0.000369656 4 6 0.000316434 -0.000710786 0.000555268 5 6 0.000933078 0.001055886 0.000091529 6 6 -0.001142154 0.000345797 -0.000172077 7 1 -0.000167041 0.000002512 -0.000009263 8 1 -0.000147640 0.000033140 -0.000532802 9 1 -0.000478899 0.000022437 -0.000251239 10 1 -0.000144150 -0.000390483 -0.000182471 11 1 -0.000138577 -0.000075625 0.000009130 12 1 -0.000181752 0.000066666 -0.000134662 13 1 -0.000162864 0.000053264 -0.000023312 14 1 -0.000038206 -0.000377060 -0.000301762 15 1 0.000280215 -0.000263515 -0.000060049 16 1 -0.000114720 0.000117671 -0.000065253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142154 RMS 0.000453718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966015 RMS 0.000242297 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17718 0.00301 0.01083 0.01317 0.01750 Eigenvalues --- 0.01929 0.02875 0.03168 0.03968 0.04422 Eigenvalues --- 0.04590 0.05057 0.05686 0.05840 0.06023 Eigenvalues --- 0.06573 0.06672 0.07126 0.07350 0.07854 Eigenvalues --- 0.08319 0.09385 0.09977 0.11953 0.12395 Eigenvalues --- 0.16059 0.17935 0.22106 0.30478 0.36103 Eigenvalues --- 0.38014 0.38196 0.38241 0.38542 0.38733 Eigenvalues --- 0.38798 0.38938 0.38965 0.39277 0.41727 Eigenvalues --- 0.45639 0.482091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59358 -0.53929 -0.23682 -0.22536 0.20864 R13 D42 D35 D20 D3 1 0.20161 -0.12405 -0.10817 0.10789 0.10351 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.20864 -0.00144 -0.17718 2 R2 -0.58014 -0.53929 0.00002 0.00301 3 R3 0.00415 -0.00256 -0.00038 0.01083 4 R4 0.00344 -0.00234 -0.00017 0.01317 5 R5 -0.06480 -0.23682 -0.00004 0.01750 6 R6 0.00000 0.00744 0.00005 0.01929 7 R7 0.57847 0.59358 0.00022 0.02875 8 R8 -0.00418 0.00076 0.00024 0.03168 9 R9 -0.00348 0.00380 0.00004 0.03968 10 R10 -0.06461 -0.22536 0.00012 0.04422 11 R11 -0.00348 0.00268 -0.00001 0.04590 12 R12 -0.00419 0.00107 0.00064 0.05057 13 R13 0.06450 0.20161 0.00000 0.05686 14 R14 -0.00001 -0.00480 0.00004 0.05840 15 R15 0.00344 -0.00322 -0.00020 0.06023 16 R16 0.00415 -0.00195 -0.00006 0.06573 17 A1 0.10874 0.09391 0.00043 0.06672 18 A2 -0.04617 -0.03287 -0.00013 0.07126 19 A3 -0.02013 -0.04364 -0.00032 0.07350 20 A4 0.04580 0.00602 -0.00017 0.07854 21 A5 0.00847 0.03980 0.00078 0.08319 22 A6 -0.01827 0.00466 0.00021 0.09385 23 A7 -0.00002 0.00246 -0.00027 0.09977 24 A8 -0.01010 0.00233 0.00047 0.11953 25 A9 0.00996 0.00085 -0.00020 0.12395 26 A10 -0.10763 -0.09874 0.00005 0.16059 27 A11 0.04695 0.03672 -0.00001 0.17935 28 A12 0.02094 0.02606 0.00052 0.22106 29 A13 -0.04604 0.00802 0.00036 0.30478 30 A14 -0.01021 -0.01378 -0.00031 0.36103 31 A15 0.01882 -0.00775 0.00002 0.38014 32 A16 -0.10750 -0.08970 0.00027 0.38196 33 A17 -0.00978 -0.01037 0.00006 0.38241 34 A18 -0.04610 -0.02978 0.00005 0.38542 35 A19 0.02118 0.03684 0.00003 0.38733 36 A20 0.04589 0.04238 0.00003 0.38798 37 A21 0.01871 -0.01176 0.00004 0.38938 38 A22 -0.00019 -0.01409 0.00023 0.38965 39 A23 0.00988 0.01016 -0.00005 0.39277 40 A24 -0.00993 -0.00913 -0.00032 0.41727 41 A25 0.10869 0.08431 -0.00045 0.45639 42 A26 0.00833 0.04719 -0.00032 0.48209 43 A27 0.04585 -0.01593 0.000001000.00000 44 A28 -0.02022 -0.02803 0.000001000.00000 45 A29 -0.04538 -0.03297 0.000001000.00000 46 A30 -0.01793 0.00273 0.000001000.00000 47 D1 0.05359 0.04545 0.000001000.00000 48 D2 0.05211 0.02788 0.000001000.00000 49 D3 0.16534 0.10351 0.000001000.00000 50 D4 0.16386 0.08594 0.000001000.00000 51 D5 -0.01451 -0.04335 0.000001000.00000 52 D6 -0.01599 -0.06092 0.000001000.00000 53 D7 0.00005 0.01658 0.000001000.00000 54 D8 0.00066 0.01820 0.000001000.00000 55 D9 0.01181 0.00675 0.000001000.00000 56 D10 -0.01196 0.01262 0.000001000.00000 57 D11 -0.01135 0.01424 0.000001000.00000 58 D12 -0.00020 0.00279 0.000001000.00000 59 D13 -0.00066 -0.00203 0.000001000.00000 60 D14 -0.00004 -0.00041 0.000001000.00000 61 D15 0.01111 -0.01186 0.000001000.00000 62 D16 0.05586 0.04779 0.000001000.00000 63 D17 0.16697 0.09001 0.000001000.00000 64 D18 -0.01268 -0.01806 0.000001000.00000 65 D19 0.05335 0.06567 0.000001000.00000 66 D20 0.16446 0.10789 0.000001000.00000 67 D21 -0.01520 -0.00018 0.000001000.00000 68 D22 0.00034 -0.00655 0.000001000.00000 69 D23 0.00060 0.01301 0.000001000.00000 70 D24 0.01159 -0.00530 0.000001000.00000 71 D25 -0.01150 -0.00285 0.000001000.00000 72 D26 -0.01124 0.01670 0.000001000.00000 73 D27 -0.00026 -0.00161 0.000001000.00000 74 D28 -0.00037 -0.01306 0.000001000.00000 75 D29 -0.00012 0.00649 0.000001000.00000 76 D30 0.01087 -0.01181 0.000001000.00000 77 D31 -0.05613 -0.02817 0.000001000.00000 78 D32 -0.05334 0.01174 0.000001000.00000 79 D33 0.01236 0.02518 0.000001000.00000 80 D34 0.01515 0.06509 0.000001000.00000 81 D35 -0.16728 -0.10817 0.000001000.00000 82 D36 -0.16449 -0.06826 0.000001000.00000 83 D37 -0.05378 -0.06449 0.000001000.00000 84 D38 0.01496 0.03327 0.000001000.00000 85 D39 -0.16554 -0.08822 0.000001000.00000 86 D40 -0.05242 -0.10032 0.000001000.00000 87 D41 0.01632 -0.00256 0.000001000.00000 88 D42 -0.16418 -0.12405 0.000001000.00000 RFO step: Lambda0=1.163825020D-05 Lambda=-4.68494258D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446220 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 -0.00070 0.00000 0.00068 0.00068 2.61048 R2 4.04626 0.00097 0.00000 -0.00195 -0.00195 4.04431 R3 2.02938 0.00002 0.00000 0.00006 0.00006 2.02944 R4 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03003 R5 2.61308 0.00006 0.00000 -0.00243 -0.00243 2.61065 R6 2.03472 -0.00035 0.00000 -0.00069 -0.00069 2.03403 R7 4.03421 -0.00055 0.00000 0.00973 0.00973 4.04394 R8 2.02942 -0.00001 0.00000 0.00003 0.00003 2.02945 R9 2.02996 0.00017 0.00000 0.00006 0.00006 2.03002 R10 2.61180 0.00060 0.00000 -0.00124 -0.00124 2.61056 R11 2.02977 0.00022 0.00000 0.00025 0.00025 2.03002 R12 2.02953 -0.00004 0.00000 -0.00010 -0.00010 2.02943 R13 2.60983 -0.00077 0.00000 0.00074 0.00074 2.61057 R14 2.03337 0.00024 0.00000 0.00067 0.00067 2.03403 R15 2.02998 -0.00004 0.00000 0.00006 0.00006 2.03003 R16 2.02953 0.00000 0.00000 -0.00009 -0.00009 2.02944 A1 1.80279 0.00001 0.00000 0.00142 0.00142 1.80421 A2 2.08955 0.00004 0.00000 -0.00127 -0.00126 2.08828 A3 2.07345 0.00002 0.00000 0.00093 0.00093 2.07437 A4 1.76541 -0.00004 0.00000 -0.00165 -0.00165 1.76377 A5 1.59438 -0.00018 0.00000 0.00082 0.00081 1.59520 A6 2.00161 0.00004 0.00000 0.00009 0.00009 2.00170 A7 2.12054 0.00029 0.00000 0.00306 0.00304 2.12358 A8 2.05224 -0.00010 0.00000 -0.00218 -0.00219 2.05005 A9 2.05374 -0.00027 0.00000 -0.00361 -0.00362 2.05012 A10 1.80574 0.00017 0.00000 -0.00137 -0.00137 1.80436 A11 2.08932 -0.00017 0.00000 -0.00124 -0.00126 2.08806 A12 2.06787 0.00033 0.00000 0.00642 0.00642 2.07429 A13 1.76895 -0.00010 0.00000 -0.00481 -0.00481 1.76414 A14 1.59794 -0.00022 0.00000 -0.00267 -0.00267 1.59527 A15 2.00217 -0.00008 0.00000 -0.00044 -0.00046 2.00170 A16 1.80372 0.00008 0.00000 0.00071 0.00070 1.80442 A17 1.60460 -0.00032 0.00000 -0.00954 -0.00952 1.59507 A18 1.76082 0.00022 0.00000 0.00313 0.00313 1.76394 A19 2.07073 0.00023 0.00000 0.00364 0.00363 2.07436 A20 2.08915 -0.00019 0.00000 -0.00090 -0.00090 2.08825 A21 2.00155 -0.00003 0.00000 0.00006 0.00006 2.00160 A22 2.12119 0.00038 0.00000 0.00266 0.00264 2.12384 A23 2.05043 -0.00028 0.00000 -0.00046 -0.00048 2.04995 A24 2.04860 -0.00006 0.00000 0.00132 0.00131 2.04990 A25 1.80240 -0.00016 0.00000 0.00204 0.00204 1.80444 A26 1.59471 -0.00004 0.00000 0.00024 0.00024 1.59494 A27 1.75969 0.00033 0.00000 0.00440 0.00440 1.76409 A28 2.07899 -0.00020 0.00000 -0.00452 -0.00452 2.07447 A29 2.08884 -0.00003 0.00000 -0.00070 -0.00072 2.08812 A30 1.99979 0.00017 0.00000 0.00183 0.00182 2.00161 D1 1.13268 -0.00023 0.00000 -0.00179 -0.00179 1.13089 D2 -1.64530 0.00009 0.00000 0.00746 0.00746 -1.63784 D3 3.07570 -0.00025 0.00000 -0.00344 -0.00344 3.07226 D4 0.29772 0.00006 0.00000 0.00581 0.00581 0.30353 D5 -0.59630 -0.00003 0.00000 -0.00391 -0.00391 -0.60021 D6 2.90890 0.00028 0.00000 0.00534 0.00534 2.91424 D7 -0.00227 -0.00002 0.00000 0.00140 0.00140 -0.00086 D8 -2.10330 0.00022 0.00000 0.00570 0.00570 -2.09759 D9 2.16662 0.00001 0.00000 0.00326 0.00326 2.16988 D10 -2.17448 -0.00005 0.00000 0.00292 0.00292 -2.17156 D11 2.00768 0.00019 0.00000 0.00722 0.00722 2.01490 D12 -0.00560 -0.00002 0.00000 0.00478 0.00478 -0.00081 D13 2.09296 -0.00005 0.00000 0.00284 0.00284 2.09580 D14 -0.00807 0.00020 0.00000 0.00714 0.00714 -0.00093 D15 -2.02134 -0.00001 0.00000 0.00470 0.00470 -2.01664 D16 -1.13171 0.00017 0.00000 0.00133 0.00133 -1.13037 D17 -3.08113 0.00026 0.00000 0.00891 0.00891 -3.07222 D18 0.60140 0.00013 0.00000 -0.00051 -0.00052 0.60088 D19 1.64597 -0.00011 0.00000 -0.00763 -0.00763 1.63835 D20 -0.30344 -0.00002 0.00000 -0.00006 -0.00005 -0.30350 D21 -2.90410 -0.00015 0.00000 -0.00948 -0.00948 -2.91358 D22 -0.00275 0.00008 0.00000 0.00240 0.00240 -0.00035 D23 2.09277 0.00024 0.00000 0.00353 0.00353 2.09630 D24 -2.17296 0.00016 0.00000 0.00180 0.00180 -2.17116 D25 2.17192 -0.00009 0.00000 -0.00159 -0.00159 2.17032 D26 -2.01575 0.00007 0.00000 -0.00046 -0.00046 -2.01621 D27 0.00170 0.00000 0.00000 -0.00219 -0.00219 -0.00049 D28 -2.09369 -0.00024 0.00000 -0.00328 -0.00328 -2.09697 D29 0.00183 -0.00008 0.00000 -0.00216 -0.00215 -0.00032 D30 2.01929 -0.00015 0.00000 -0.00388 -0.00388 2.01541 D31 1.13605 -0.00019 0.00000 -0.00576 -0.00576 1.13030 D32 -1.62189 -0.00027 0.00000 -0.01630 -0.01629 -1.63818 D33 -0.60471 0.00007 0.00000 0.00393 0.00393 -0.60078 D34 2.92053 -0.00001 0.00000 -0.00661 -0.00660 2.91392 D35 3.07381 0.00005 0.00000 -0.00180 -0.00180 3.07201 D36 0.31587 -0.00003 0.00000 -0.01233 -0.01233 0.30354 D37 -1.13292 0.00034 0.00000 0.00320 0.00321 -1.12971 D38 0.59804 0.00012 0.00000 0.00322 0.00322 0.60126 D39 -3.06821 0.00006 0.00000 -0.00337 -0.00336 -3.07157 D40 1.62541 0.00037 0.00000 0.01335 0.01336 1.63878 D41 -2.92682 0.00016 0.00000 0.01338 0.01338 -2.91344 D42 -0.30988 0.00009 0.00000 0.00679 0.00680 -0.30309 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.018240 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-1.765075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876918 2.245529 1.400147 2 6 0 0.575375 0.948948 1.769243 3 6 0 0.662938 -0.099208 0.873569 4 6 0 -0.838393 0.364068 -0.579292 5 6 0 -1.374948 1.550390 -0.117607 6 6 0 -0.625323 2.708911 -0.052030 7 1 0 0.736528 3.044533 2.103861 8 1 0 -0.050640 0.811919 2.634048 9 1 0 -2.250123 1.489704 0.506047 10 1 0 0.120229 2.887347 -0.804573 11 1 0 -1.055634 3.596642 0.372353 12 1 0 1.659027 2.411713 0.682728 13 1 0 0.359669 -1.083753 1.176953 14 1 0 1.432285 -0.077677 0.124146 15 1 0 -0.105736 0.397269 -1.364216 16 1 0 -1.430773 -0.531412 -0.556319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412647 1.381495 0.000000 4 C 3.224960 2.802935 2.139960 0.000000 5 C 2.803158 2.779514 2.802961 1.381450 0.000000 6 C 2.140156 2.802888 3.225195 2.412818 1.381452 7 H 1.073933 2.128243 3.376706 4.106651 3.409651 8 H 2.106683 1.076364 2.106806 3.338665 3.141773 9 H 3.339022 3.141898 3.338508 2.106655 1.076363 10 H 2.417705 3.254086 3.468459 2.708623 2.120125 11 H 2.572280 3.409073 4.106582 3.376737 2.128185 12 H 1.074244 2.120023 2.708014 3.467370 3.253832 13 H 3.376608 2.128194 1.073938 2.572147 3.409324 14 H 2.708116 2.120047 1.074241 2.417839 3.254167 15 H 3.467474 3.253741 2.417651 1.074242 2.120053 16 H 4.106653 3.409448 2.571966 1.073930 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.571993 0.000000 8 H 3.338241 2.425963 0.000000 9 H 2.106630 3.727008 3.134567 0.000000 10 H 1.074248 2.977167 4.020039 3.047900 0.000000 11 H 1.073934 2.552409 3.725582 2.425669 1.808565 12 H 2.417944 1.808614 3.047942 4.020295 2.192303 13 H 4.106691 4.247815 2.425913 3.726098 4.444481 14 H 3.468409 3.761854 3.047960 4.020281 3.372740 15 H 2.708412 4.443532 4.020086 3.047900 2.562177 16 H 3.376796 4.955919 3.726627 2.425874 3.762333 11 12 13 14 15 11 H 0.000000 12 H 2.978216 0.000000 13 H 4.955458 3.761765 0.000000 14 H 4.444318 2.561345 1.808618 0.000000 15 H 3.762176 3.370810 2.977846 2.192329 0.000000 16 H 4.247822 4.443432 2.552449 2.977585 1.808554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069848 1.206475 -0.178664 2 6 0 1.389658 0.000400 0.414115 3 6 0 1.070289 -1.206172 -0.178099 4 6 0 -1.069671 -1.206578 -0.178630 5 6 0 -1.389855 -0.000389 0.413818 6 6 0 -1.070308 1.206240 -0.178081 7 1 0 1.275843 2.124287 0.339522 8 1 0 1.567001 0.000737 1.475770 9 1 0 -1.567566 -0.000654 1.475409 10 1 0 -1.096546 1.281274 -1.249384 11 1 0 -1.276565 2.123528 0.340933 12 1 0 1.095757 1.280520 -1.250040 13 1 0 1.276685 -2.123527 0.340749 14 1 0 1.096859 -1.280825 -1.249414 15 1 0 -1.095469 -1.280903 -1.249986 16 1 0 -1.275763 -2.124294 0.339685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349817 3.7586107 2.3801836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308302691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000095 0.000799 -0.001031 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802439 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029880 0.000000336 0.000027735 2 6 0.000085007 -0.000001768 -0.000012970 3 6 -0.000047569 0.000013512 0.000026090 4 6 0.000046829 -0.000021119 0.000018852 5 6 -0.000012509 0.000050544 -0.000018964 6 6 -0.000020137 -0.000020596 -0.000029539 7 1 0.000003157 -0.000007779 0.000007491 8 1 -0.000013621 -0.000001015 -0.000015644 9 1 0.000008821 -0.000008985 0.000019479 10 1 0.000005793 -0.000009553 0.000005626 11 1 -0.000007724 -0.000002079 -0.000003788 12 1 -0.000000956 0.000001338 -0.000000061 13 1 0.000001748 -0.000000400 -0.000006155 14 1 -0.000003315 -0.000004484 -0.000007843 15 1 0.000000493 0.000002672 -0.000008961 16 1 -0.000016137 0.000009376 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085007 RMS 0.000021340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034201 RMS 0.000008687 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17150 0.00289 0.01180 0.01349 0.01716 Eigenvalues --- 0.01893 0.02929 0.03137 0.03923 0.04394 Eigenvalues --- 0.04626 0.05133 0.05677 0.05772 0.05993 Eigenvalues --- 0.06604 0.06698 0.07060 0.07326 0.07855 Eigenvalues --- 0.08343 0.09163 0.09705 0.11121 0.12433 Eigenvalues --- 0.15901 0.17908 0.21845 0.30474 0.36083 Eigenvalues --- 0.38014 0.38199 0.38240 0.38541 0.38733 Eigenvalues --- 0.38798 0.38938 0.38967 0.39255 0.41728 Eigenvalues --- 0.45694 0.481501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58802 -0.54550 -0.23753 -0.22747 0.20858 R13 D20 D3 A10 A16 1 0.20150 0.13091 0.10723 -0.10327 -0.09615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.20858 -0.00003 -0.17150 2 R2 -0.57948 -0.54550 0.00001 0.00289 3 R3 0.00417 -0.00300 0.00000 0.01180 4 R4 0.00346 -0.00225 0.00001 0.01349 5 R5 -0.06460 -0.23753 -0.00002 0.01716 6 R6 0.00000 0.00821 0.00000 0.01893 7 R7 0.57943 0.58802 0.00002 0.02929 8 R8 -0.00416 0.00059 0.00001 0.03137 9 R9 -0.00346 0.00377 -0.00001 0.03923 10 R10 -0.06457 -0.22747 0.00000 0.04394 11 R11 -0.00346 0.00231 -0.00001 0.04626 12 R12 -0.00417 0.00134 0.00001 0.05133 13 R13 0.06461 0.20150 0.00000 0.05677 14 R14 0.00000 -0.00634 0.00001 0.05772 15 R15 0.00346 -0.00390 0.00000 0.05993 16 R16 0.00416 -0.00229 0.00001 0.06604 17 A1 0.10816 0.08811 0.00001 0.06698 18 A2 -0.04601 -0.02546 -0.00001 0.07060 19 A3 -0.02040 -0.05217 -0.00001 0.07326 20 A4 0.04610 -0.00160 0.00001 0.07855 21 A5 0.00884 0.04994 0.00001 0.08343 22 A6 -0.01827 0.00742 -0.00002 0.09163 23 A7 0.00006 -0.00450 -0.00001 0.09705 24 A8 -0.00991 0.01261 0.00001 0.11121 25 A9 0.00988 0.00740 -0.00001 0.12433 26 A10 -0.10821 -0.10327 -0.00003 0.15901 27 A11 0.04613 0.03997 -0.00001 0.17908 28 A12 0.02053 0.02321 0.00003 0.21845 29 A13 -0.04618 0.00480 0.00000 0.30474 30 A14 -0.00905 -0.01135 -0.00001 0.36083 31 A15 0.01830 -0.00633 0.00000 0.38014 32 A16 -0.10814 -0.09615 0.00001 0.38199 33 A17 -0.00885 -0.01522 0.00000 0.38240 34 A18 -0.04612 -0.02471 0.00000 0.38541 35 A19 0.02039 0.03950 0.00000 0.38733 36 A20 0.04606 0.04419 0.00000 0.38798 37 A21 0.01828 -0.01381 0.00000 0.38938 38 A22 -0.00007 -0.02184 0.00001 0.38967 39 A23 0.00990 0.01904 0.00000 0.39255 40 A24 -0.00987 0.00283 0.00000 0.41728 41 A25 0.10827 0.07905 -0.00003 0.45694 42 A26 0.00898 0.04544 -0.00002 0.48150 43 A27 0.04617 -0.02676 0.000001000.00000 44 A28 -0.02048 -0.02712 0.000001000.00000 45 A29 -0.04614 -0.02791 0.000001000.00000 46 A30 -0.01828 0.00514 0.000001000.00000 47 D1 0.05465 0.05941 0.000001000.00000 48 D2 0.05256 0.01095 0.000001000.00000 49 D3 0.16619 0.10723 0.000001000.00000 50 D4 0.16410 0.05878 0.000001000.00000 51 D5 -0.01365 -0.03529 0.000001000.00000 52 D6 -0.01574 -0.08375 0.000001000.00000 53 D7 -0.00003 0.01696 0.000001000.00000 54 D8 0.00072 0.01892 0.000001000.00000 55 D9 0.01188 0.00649 0.000001000.00000 56 D10 -0.01193 0.01052 0.000001000.00000 57 D11 -0.01117 0.01249 0.000001000.00000 58 D12 -0.00002 0.00006 0.000001000.00000 59 D13 -0.00073 -0.00829 0.000001000.00000 60 D14 0.00002 -0.00632 0.000001000.00000 61 D15 0.01117 -0.01876 0.000001000.00000 62 D16 0.05459 0.03382 0.000001000.00000 63 D17 0.16619 0.08139 0.000001000.00000 64 D18 -0.01394 -0.03361 0.000001000.00000 65 D19 0.05266 0.08334 0.000001000.00000 66 D20 0.16425 0.13091 0.000001000.00000 67 D21 -0.01587 0.01591 0.000001000.00000 68 D22 0.00004 -0.00876 0.000001000.00000 69 D23 0.00074 0.01199 0.000001000.00000 70 D24 0.01193 -0.00862 0.000001000.00000 71 D25 -0.01186 -0.00395 0.000001000.00000 72 D26 -0.01115 0.01680 0.000001000.00000 73 D27 0.00004 -0.00381 0.000001000.00000 74 D28 -0.00072 -0.01246 0.000001000.00000 75 D29 -0.00001 0.00829 0.000001000.00000 76 D30 0.01118 -0.01233 0.000001000.00000 77 D31 -0.05470 -0.01032 0.000001000.00000 78 D32 -0.05258 -0.01139 0.000001000.00000 79 D33 0.01360 0.05210 0.000001000.00000 80 D34 0.01572 0.05103 0.000001000.00000 81 D35 -0.16623 -0.08765 0.000001000.00000 82 D36 -0.16411 -0.08872 0.000001000.00000 83 D37 -0.05449 -0.08147 0.000001000.00000 84 D38 0.01402 0.01076 0.000001000.00000 85 D39 -0.16613 -0.09043 0.000001000.00000 86 D40 -0.05259 -0.07710 0.000001000.00000 87 D41 0.01592 0.01512 0.000001000.00000 88 D42 -0.16423 -0.08606 0.000001000.00000 RFO step: Lambda0=6.901970731D-09 Lambda=-9.44036589D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035444 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00002 0.00000 0.00006 0.00006 2.61053 R2 4.04431 0.00002 0.00000 -0.00016 -0.00016 4.04415 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61065 -0.00002 0.00000 -0.00012 -0.00012 2.61053 R6 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 R7 4.04394 -0.00001 0.00000 0.00001 0.00001 4.04395 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61056 0.00001 0.00000 0.00004 0.00004 2.61060 R11 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61057 -0.00003 0.00000 -0.00005 -0.00005 2.61052 R14 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80421 0.00000 0.00000 0.00013 0.00013 1.80434 A2 2.08828 0.00000 0.00000 -0.00017 -0.00017 2.08811 A3 2.07437 0.00000 0.00000 -0.00003 -0.00003 2.07434 A4 1.76377 0.00001 0.00000 0.00030 0.00030 1.76407 A5 1.59520 0.00000 0.00000 -0.00003 -0.00003 1.59517 A6 2.00170 0.00000 0.00000 0.00000 0.00000 2.00170 A7 2.12358 0.00002 0.00000 0.00010 0.00010 2.12368 A8 2.05005 -0.00001 0.00000 -0.00005 -0.00005 2.05000 A9 2.05012 -0.00002 0.00000 -0.00014 -0.00014 2.04998 A10 1.80436 0.00000 0.00000 0.00001 0.00001 1.80438 A11 2.08806 0.00000 0.00000 0.00011 0.00011 2.08817 A12 2.07429 0.00000 0.00000 0.00015 0.00015 2.07444 A13 1.76414 0.00000 0.00000 -0.00023 -0.00023 1.76391 A14 1.59527 -0.00001 0.00000 -0.00018 -0.00018 1.59510 A15 2.00170 0.00000 0.00000 -0.00006 -0.00006 2.00164 A16 1.80442 0.00000 0.00000 0.00002 0.00002 1.80443 A17 1.59507 0.00000 0.00000 0.00010 0.00010 1.59518 A18 1.76394 0.00001 0.00000 0.00024 0.00024 1.76418 A19 2.07436 0.00000 0.00000 -0.00001 -0.00001 2.07435 A20 2.08825 -0.00001 0.00000 -0.00021 -0.00021 2.08803 A21 2.00160 0.00000 0.00000 0.00006 0.00006 2.00166 A22 2.12384 0.00001 0.00000 0.00005 0.00005 2.12388 A23 2.04995 -0.00001 0.00000 -0.00012 -0.00012 2.04982 A24 2.04990 0.00000 0.00000 -0.00006 -0.00006 2.04984 A25 1.80444 0.00000 0.00000 -0.00004 -0.00004 1.80440 A26 1.59494 -0.00001 0.00000 0.00004 0.00004 1.59498 A27 1.76409 0.00001 0.00000 -0.00002 -0.00002 1.76407 A28 2.07447 0.00001 0.00000 -0.00001 -0.00001 2.07446 A29 2.08812 -0.00001 0.00000 -0.00001 -0.00001 2.08811 A30 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 D1 1.13089 -0.00002 0.00000 -0.00044 -0.00044 1.13045 D2 -1.63784 0.00000 0.00000 -0.00012 -0.00012 -1.63796 D3 3.07226 0.00000 0.00000 -0.00005 -0.00005 3.07221 D4 0.30353 0.00001 0.00000 0.00027 0.00027 0.30380 D5 -0.60021 -0.00001 0.00000 -0.00047 -0.00047 -0.60068 D6 2.91424 0.00001 0.00000 -0.00015 -0.00015 2.91409 D7 -0.00086 0.00001 0.00000 0.00061 0.00061 -0.00025 D8 -2.09759 0.00001 0.00000 0.00061 0.00061 -2.09698 D9 2.16988 0.00000 0.00000 0.00057 0.00057 2.17045 D10 -2.17156 0.00001 0.00000 0.00062 0.00062 -2.17094 D11 2.01490 0.00000 0.00000 0.00062 0.00062 2.01552 D12 -0.00081 0.00000 0.00000 0.00058 0.00058 -0.00023 D13 2.09580 0.00001 0.00000 0.00059 0.00059 2.09639 D14 -0.00093 0.00000 0.00000 0.00059 0.00059 -0.00033 D15 -2.01664 0.00000 0.00000 0.00055 0.00055 -2.01609 D16 -1.13037 0.00002 0.00000 -0.00002 -0.00002 -1.13040 D17 -3.07222 0.00001 0.00000 0.00020 0.00020 -3.07201 D18 0.60088 0.00001 0.00000 -0.00018 -0.00018 0.60071 D19 1.63835 0.00000 0.00000 -0.00032 -0.00032 1.63802 D20 -0.30350 0.00000 0.00000 -0.00010 -0.00010 -0.30359 D21 -2.91358 -0.00001 0.00000 -0.00048 -0.00048 -2.91406 D22 -0.00035 -0.00001 0.00000 0.00047 0.00047 0.00012 D23 2.09630 0.00000 0.00000 0.00049 0.00049 2.09679 D24 -2.17116 0.00000 0.00000 0.00060 0.00060 -2.17056 D25 2.17032 0.00000 0.00000 0.00049 0.00049 2.17082 D26 -2.01621 0.00000 0.00000 0.00051 0.00051 -2.01570 D27 -0.00049 0.00001 0.00000 0.00062 0.00062 0.00013 D28 -2.09697 -0.00001 0.00000 0.00036 0.00036 -2.09661 D29 -0.00032 0.00000 0.00000 0.00038 0.00038 0.00006 D30 2.01541 0.00000 0.00000 0.00049 0.00049 2.01589 D31 1.13030 0.00000 0.00000 -0.00024 -0.00024 1.13006 D32 -1.63818 0.00001 0.00000 0.00020 0.00020 -1.63798 D33 -0.60078 -0.00001 0.00000 -0.00036 -0.00036 -0.60115 D34 2.91392 0.00000 0.00000 0.00008 0.00008 2.91400 D35 3.07201 0.00000 0.00000 -0.00003 -0.00003 3.07198 D36 0.30354 0.00001 0.00000 0.00041 0.00041 0.30395 D37 -1.12971 0.00000 0.00000 -0.00025 -0.00025 -1.12997 D38 0.60126 0.00000 0.00000 -0.00024 -0.00024 0.60102 D39 -3.07157 0.00000 0.00000 -0.00019 -0.00019 -3.07176 D40 1.63878 0.00000 0.00000 -0.00071 -0.00071 1.63807 D41 -2.91344 -0.00001 0.00000 -0.00069 -0.00069 -2.91413 D42 -0.30309 -0.00001 0.00000 -0.00065 -0.00065 -0.30373 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.375235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.2257 1.553 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.553 3.2257 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3735 64.1351 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6498 121.8646 112.7413 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8529 121.8244 112.8505 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0564 98.0749 111.19 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.398 108.8564 112.3095 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6889 116.3105 107.7232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6722 124.8035 124.8064 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4593 119.6803 115.5097 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4633 115.5078 119.6761 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3824 100.0 64.1177 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6372 112.7305 121.8633 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8478 112.8512 121.825 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0779 111.1907 98.0515 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4024 112.319 108.819 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6891 107.7234 116.3115 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 100.0 64.1351 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.391 112.3095 108.8564 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0664 111.19 98.0749 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8522 112.8505 121.8244 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6478 112.7413 121.8646 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6834 107.7232 116.3105 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6868 124.8064 124.8035 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4533 115.5097 119.6803 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4508 119.6761 115.5078 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3869 64.1177 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3836 108.819 112.319 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0751 98.0515 111.1907 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8583 121.825 112.8512 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6403 121.8633 112.7305 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6836 116.3115 107.7234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7953 95.8509 114.6686 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8414 -83.0514 -64.3072 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0277 179.1002 -127.1747 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3909 0.1978 53.8495 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3895 -1.1474 -4.8429 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9737 179.9502 176.1813 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0494 -0.0049 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1831 -116.9971 -119.9106 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.325 121.5932 119.2861 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4211 -121.5908 -119.2983 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4453 121.417 120.7911 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0467 0.0073 -0.0122 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0805 116.9751 119.9057 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0531 -0.017 -0.0049 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5451 -121.4268 -120.8082 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7657 -114.6338 -95.87 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.025 127.2133 -179.0775 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4279 4.889 1.0716 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8703 64.3096 83.0661 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3891 -53.8433 -0.1414 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9361 -176.1677 -179.9923 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0199 0.0 -0.0049 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1093 119.9057 116.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3983 -119.2983 -121.5908 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3505 119.2861 121.5932 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5203 -120.8082 -121.4268 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.028 -0.0122 0.0073 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1473 -119.9106 -116.9971 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0181 -0.0049 -0.017 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4743 120.7911 121.417 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7611 114.6686 95.8509 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.861 -64.3072 -83.0514 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4223 -4.8429 -1.1474 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9556 176.1813 179.9502 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0134 -127.1747 179.1002 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3913 53.8495 0.1978 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7277 -95.87 -114.6338 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4497 1.0716 4.889 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9882 -179.0775 127.2133 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8949 83.0661 64.3096 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9277 -179.9923 -176.1677 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3656 -0.1414 -53.8433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876918 2.245529 1.400147 2 6 0 0.575375 0.948948 1.769243 3 6 0 0.662938 -0.099208 0.873569 4 6 0 -0.838393 0.364068 -0.579292 5 6 0 -1.374948 1.550390 -0.117607 6 6 0 -0.625323 2.708911 -0.052030 7 1 0 0.736528 3.044533 2.103861 8 1 0 -0.050640 0.811919 2.634048 9 1 0 -2.250123 1.489704 0.506047 10 1 0 0.120229 2.887347 -0.804573 11 1 0 -1.055634 3.596642 0.372353 12 1 0 1.659027 2.411713 0.682728 13 1 0 0.359669 -1.083753 1.176953 14 1 0 1.432285 -0.077677 0.124146 15 1 0 -0.105736 0.397269 -1.364216 16 1 0 -1.430773 -0.531412 -0.556319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412647 1.381495 0.000000 4 C 3.224960 2.802935 2.139960 0.000000 5 C 2.803158 2.779514 2.802961 1.381450 0.000000 6 C 2.140156 2.802888 3.225195 2.412818 1.381452 7 H 1.073933 2.128243 3.376706 4.106651 3.409651 8 H 2.106683 1.076364 2.106806 3.338665 3.141773 9 H 3.339022 3.141898 3.338508 2.106655 1.076363 10 H 2.417705 3.254086 3.468459 2.708623 2.120125 11 H 2.572280 3.409073 4.106582 3.376737 2.128185 12 H 1.074244 2.120023 2.708014 3.467370 3.253832 13 H 3.376608 2.128194 1.073938 2.572147 3.409324 14 H 2.708116 2.120047 1.074241 2.417839 3.254167 15 H 3.467474 3.253741 2.417651 1.074242 2.120053 16 H 4.106653 3.409448 2.571966 1.073930 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.571993 0.000000 8 H 3.338241 2.425963 0.000000 9 H 2.106630 3.727008 3.134567 0.000000 10 H 1.074248 2.977167 4.020039 3.047900 0.000000 11 H 1.073934 2.552409 3.725582 2.425669 1.808565 12 H 2.417944 1.808614 3.047942 4.020295 2.192303 13 H 4.106691 4.247815 2.425913 3.726098 4.444481 14 H 3.468409 3.761854 3.047960 4.020281 3.372740 15 H 2.708412 4.443532 4.020086 3.047900 2.562177 16 H 3.376796 4.955919 3.726627 2.425874 3.762333 11 12 13 14 15 11 H 0.000000 12 H 2.978216 0.000000 13 H 4.955458 3.761765 0.000000 14 H 4.444318 2.561345 1.808618 0.000000 15 H 3.762176 3.370810 2.977846 2.192329 0.000000 16 H 4.247822 4.443432 2.552449 2.977585 1.808554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069848 1.206475 -0.178664 2 6 0 1.389658 0.000400 0.414115 3 6 0 1.070289 -1.206172 -0.178099 4 6 0 -1.069671 -1.206578 -0.178630 5 6 0 -1.389855 -0.000389 0.413818 6 6 0 -1.070308 1.206240 -0.178081 7 1 0 1.275843 2.124287 0.339522 8 1 0 1.567001 0.000737 1.475770 9 1 0 -1.567566 -0.000654 1.475409 10 1 0 -1.096546 1.281274 -1.249384 11 1 0 -1.276565 2.123528 0.340933 12 1 0 1.095757 1.280520 -1.250040 13 1 0 1.276685 -2.123527 0.340749 14 1 0 1.096859 -1.280825 -1.249414 15 1 0 -1.095469 -1.280903 -1.249986 16 1 0 -1.275763 -2.124294 0.339685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349817 3.7586107 2.3801836 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52290 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35700 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00488 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09472 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25787 1.31744 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37298 1.37361 1.40834 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47398 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84863 1.86655 1.97387 2.11075 2.63457 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342098 0.439278 -0.105848 -0.020008 -0.032979 0.081096 2 C 0.439278 5.282019 0.439169 -0.032995 -0.086039 -0.032990 3 C -0.105848 0.439169 5.342147 0.081249 -0.032999 -0.020011 4 C -0.020008 -0.032995 0.081249 5.342051 0.439181 -0.105792 5 C -0.032979 -0.086039 -0.032999 0.439181 5.281996 0.439303 6 C 0.081096 -0.032990 -0.020011 -0.105792 0.439303 5.342079 7 H 0.392457 -0.044216 0.003246 0.000120 0.000416 -0.009491 8 H -0.043447 0.407749 -0.043431 0.000475 -0.000294 0.000473 9 H 0.000474 -0.000294 0.000473 -0.043463 0.407757 -0.043463 10 H -0.016277 -0.000077 0.000331 0.000911 -0.054296 0.395189 11 H -0.009482 0.000418 0.000120 0.003246 -0.044229 0.392459 12 H 0.395208 -0.054317 0.000910 0.000333 -0.000075 -0.016273 13 H 0.003248 -0.044228 0.392455 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054312 0.395198 -0.016279 -0.000074 0.000332 15 H 0.000333 -0.000076 -0.016290 0.395190 -0.054310 0.000913 16 H 0.000120 0.000417 -0.009499 0.392454 -0.044213 0.003245 7 8 9 10 11 12 1 C 0.392457 -0.043447 0.000474 -0.016277 -0.009482 0.395208 2 C -0.044216 0.407749 -0.000294 -0.000077 0.000418 -0.054317 3 C 0.003246 -0.043431 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043463 0.000911 0.003246 0.000333 5 C 0.000416 -0.000294 0.407757 -0.054296 -0.044229 -0.000075 6 C -0.009491 0.000473 -0.043463 0.395189 0.392459 -0.016273 7 H 0.468309 -0.002366 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002366 0.469661 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469733 0.002373 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477421 -0.023491 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023491 0.468351 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001575 0.000227 0.477418 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044228 -0.054312 -0.000076 0.000417 3 C 0.392455 0.395198 -0.016290 -0.009499 4 C -0.009492 -0.016279 0.395190 0.392454 5 C 0.000417 -0.000074 -0.054310 -0.044213 6 C 0.000120 0.000332 0.000913 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468345 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477411 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477442 -0.023486 16 H -0.000081 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427179 2 C -0.219506 3 C -0.427220 4 C -0.427181 5 C -0.219560 6 C -0.427189 7 H 0.214961 8 H 0.208788 9 H 0.208759 10 H 0.217631 11 H 0.214931 12 H 0.217615 13 H 0.214936 14 H 0.217636 15 H 0.217623 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005397 2 C -0.010718 3 C 0.005351 4 C 0.005399 5 C -0.010801 6 C 0.005372 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8220 YY= -35.7151 ZZ= -36.1429 XY= -0.0016 XZ= -0.0010 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1782 ZZ= 2.7504 XY= -0.0016 XZ= -0.0010 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0016 ZZZ= -1.4128 XYY= 0.0008 XXY= -0.0014 XXZ= 2.2501 XZZ= 0.0017 YZZ= 0.0005 YYZ= 1.4205 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1842 YYYY= -307.7611 ZZZZ= -89.1424 XXXY= -0.0118 XXXZ= -0.0071 YYYX= 0.0024 YYYZ= -0.0006 ZZZX= -0.0008 ZZZY= -0.0002 XXYY= -116.4745 XXZZ= -75.9953 YYZZ= -68.2322 XXYZ= -0.0001 YYXZ= -0.0006 ZZXY= -0.0048 N-N= 2.288308302691D+02 E-N=-9.960072772191D+02 KE= 2.312134759131D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|JL8913|09-Feb-2016| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Optimisation of TS of dihexene anit 2 Ci QST2 alterred geomt ery||0,1|C,0.8769180809,2.2455289085,1.4001465279|C,0.5753754768,0.948 9478557,1.7692429522|C,0.6629383275,-0.0992083656,0.8735694908|C,-0.83 83934825,0.3640684302,-0.5792923753|C,-1.3749482844,1.550390041,-0.117 6070261|C,-0.6253230272,2.7089106389,-0.0520298019|H,0.7365280766,3.04 45328868,2.1038612619|H,-0.050639689,0.8119188157,2.6340483725|H,-2.25 01226966,1.4897036659,0.5060467035|H,0.1202286868,2.8873467136,-0.8045 732674|H,-1.0556335462,3.5966420682,0.3723526128|H,1.6590271941,2.4117 132693,0.6827284061|H,0.3596687407,-1.0837534464,1.1769528016|H,1.4322 853266,-0.0776765735,0.124145652|H,-0.1057360806,0.3972685343,-1.36421 64255|H,-1.4307728133,-0.5314121226,-0.5563194651||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6028024|RMSD=4.786e-009|RMSF=2.134e-005|Dipole =0.0442478,0.0057754,-0.0434676|Quadrupole=-1.1294715,2.0428533,-0.913 3818,1.0076325,-3.0672859,1.0157282|PG=C01 [X(C6H10)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 14:10:34 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" --------------------------------------------------------------- Optimisation of TS of dihexene anit 2 Ci QST2 alterred geomtery --------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8769180809,2.2455289085,1.4001465279 C,0,0.5753754768,0.9489478557,1.7692429522 C,0,0.6629383275,-0.0992083656,0.8735694908 C,0,-0.8383934825,0.3640684302,-0.5792923753 C,0,-1.3749482844,1.550390041,-0.1176070261 C,0,-0.6253230272,2.7089106389,-0.0520298019 H,0,0.7365280766,3.0445328868,2.1038612619 H,0,-0.050639689,0.8119188157,2.6340483725 H,0,-2.2501226966,1.4897036659,0.5060467035 H,0,0.1202286868,2.8873467136,-0.8045732674 H,0,-1.0556335462,3.5966420682,0.3723526128 H,0,1.6590271941,2.4117132693,0.6827284061 H,0,0.3596687407,-1.0837534464,1.1769528016 H,0,1.4322853266,-0.0776765735,0.124145652 H,0,-0.1057360806,0.3972685343,-1.3642164255 H,0,-1.4307728133,-0.5314121226,-0.5563194651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6498 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8529 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0564 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.398 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6889 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6722 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4593 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3824 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6372 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8478 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0779 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4024 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6891 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.391 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0664 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8522 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6478 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6834 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6868 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4533 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4508 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3869 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3836 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0751 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8583 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6403 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6836 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7953 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8414 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0277 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3909 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3895 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9737 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0494 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1831 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.325 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4211 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4453 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0467 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0805 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0531 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5451 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7657 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.025 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4279 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3891 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9361 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0199 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1093 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3983 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3505 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5203 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.028 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1473 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0181 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4743 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7611 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.861 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4223 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9556 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0134 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3913 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7277 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4497 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9882 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8949 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9277 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3656 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 0.876918 2.245529 1.400147 2 6 0 0.575375 0.948948 1.769243 3 6 0 0.662938 -0.099208 0.873569 4 6 0 -0.838393 0.364068 -0.579292 5 6 0 -1.374948 1.550390 -0.117607 6 6 0 -0.625323 2.708911 -0.052030 7 1 0 0.736528 3.044533 2.103861 8 1 0 -0.050640 0.811919 2.634048 9 1 0 -2.250123 1.489704 0.506047 10 1 0 0.120229 2.887347 -0.804573 11 1 0 -1.055634 3.596642 0.372353 12 1 0 1.659027 2.411713 0.682728 13 1 0 0.359669 -1.083753 1.176953 14 1 0 1.432285 -0.077677 0.124146 15 1 0 -0.105736 0.397269 -1.364216 16 1 0 -1.430773 -0.531412 -0.556319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412647 1.381495 0.000000 4 C 3.224960 2.802935 2.139960 0.000000 5 C 2.803158 2.779514 2.802961 1.381450 0.000000 6 C 2.140156 2.802888 3.225195 2.412818 1.381452 7 H 1.073933 2.128243 3.376706 4.106651 3.409651 8 H 2.106683 1.076364 2.106806 3.338665 3.141773 9 H 3.339022 3.141898 3.338508 2.106655 1.076363 10 H 2.417705 3.254086 3.468459 2.708623 2.120125 11 H 2.572280 3.409073 4.106582 3.376737 2.128185 12 H 1.074244 2.120023 2.708014 3.467370 3.253832 13 H 3.376608 2.128194 1.073938 2.572147 3.409324 14 H 2.708116 2.120047 1.074241 2.417839 3.254167 15 H 3.467474 3.253741 2.417651 1.074242 2.120053 16 H 4.106653 3.409448 2.571966 1.073930 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.571993 0.000000 8 H 3.338241 2.425963 0.000000 9 H 2.106630 3.727008 3.134567 0.000000 10 H 1.074248 2.977167 4.020039 3.047900 0.000000 11 H 1.073934 2.552409 3.725582 2.425669 1.808565 12 H 2.417944 1.808614 3.047942 4.020295 2.192303 13 H 4.106691 4.247815 2.425913 3.726098 4.444481 14 H 3.468409 3.761854 3.047960 4.020281 3.372740 15 H 2.708412 4.443532 4.020086 3.047900 2.562177 16 H 3.376796 4.955919 3.726627 2.425874 3.762333 11 12 13 14 15 11 H 0.000000 12 H 2.978216 0.000000 13 H 4.955458 3.761765 0.000000 14 H 4.444318 2.561345 1.808618 0.000000 15 H 3.762176 3.370810 2.977846 2.192329 0.000000 16 H 4.247822 4.443432 2.552449 2.977585 1.808554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069848 1.206475 -0.178664 2 6 0 1.389658 0.000400 0.414115 3 6 0 1.070289 -1.206172 -0.178099 4 6 0 -1.069671 -1.206578 -0.178630 5 6 0 -1.389855 -0.000389 0.413818 6 6 0 -1.070308 1.206240 -0.178081 7 1 0 1.275843 2.124287 0.339522 8 1 0 1.567001 0.000737 1.475770 9 1 0 -1.567566 -0.000654 1.475409 10 1 0 -1.096546 1.281274 -1.249384 11 1 0 -1.276565 2.123528 0.340933 12 1 0 1.095757 1.280520 -1.250040 13 1 0 1.276685 -2.123527 0.340749 14 1 0 1.096859 -1.280825 -1.249414 15 1 0 -1.095469 -1.280903 -1.249986 16 1 0 -1.275763 -2.124294 0.339685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349817 3.7586107 2.3801836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308302691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802439 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.95D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-12 3.25D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-14 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52290 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35700 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00488 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09472 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25787 1.31744 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37298 1.37361 1.40834 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47398 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84863 1.86655 1.97387 2.11075 2.63457 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342098 0.439278 -0.105848 -0.020008 -0.032979 0.081096 2 C 0.439278 5.282019 0.439169 -0.032995 -0.086039 -0.032990 3 C -0.105848 0.439169 5.342147 0.081249 -0.032999 -0.020011 4 C -0.020008 -0.032995 0.081249 5.342051 0.439181 -0.105792 5 C -0.032979 -0.086039 -0.032999 0.439181 5.281996 0.439303 6 C 0.081096 -0.032990 -0.020011 -0.105792 0.439303 5.342079 7 H 0.392457 -0.044216 0.003246 0.000120 0.000416 -0.009491 8 H -0.043447 0.407749 -0.043431 0.000475 -0.000294 0.000473 9 H 0.000474 -0.000294 0.000473 -0.043463 0.407757 -0.043463 10 H -0.016277 -0.000077 0.000331 0.000911 -0.054296 0.395189 11 H -0.009482 0.000418 0.000120 0.003246 -0.044229 0.392459 12 H 0.395208 -0.054317 0.000910 0.000333 -0.000075 -0.016273 13 H 0.003248 -0.044228 0.392455 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054312 0.395198 -0.016279 -0.000074 0.000332 15 H 0.000333 -0.000076 -0.016290 0.395190 -0.054310 0.000913 16 H 0.000120 0.000417 -0.009499 0.392454 -0.044213 0.003245 7 8 9 10 11 12 1 C 0.392457 -0.043447 0.000474 -0.016277 -0.009482 0.395208 2 C -0.044216 0.407749 -0.000294 -0.000077 0.000418 -0.054317 3 C 0.003246 -0.043431 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043463 0.000911 0.003246 0.000333 5 C 0.000416 -0.000294 0.407757 -0.054296 -0.044229 -0.000075 6 C -0.009491 0.000473 -0.043463 0.395189 0.392459 -0.016273 7 H 0.468309 -0.002366 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002366 0.469661 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469733 0.002373 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477421 -0.023491 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023491 0.468351 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001575 0.000227 0.477418 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044228 -0.054312 -0.000076 0.000417 3 C 0.392455 0.395198 -0.016290 -0.009499 4 C -0.009492 -0.016279 0.395190 0.392454 5 C 0.000417 -0.000074 -0.054310 -0.044213 6 C 0.000120 0.000332 0.000913 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468345 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477411 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477442 -0.023486 16 H -0.000081 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427179 2 C -0.219506 3 C -0.427220 4 C -0.427181 5 C -0.219560 6 C -0.427189 7 H 0.214961 8 H 0.208788 9 H 0.208759 10 H 0.217631 11 H 0.214931 12 H 0.217615 13 H 0.214936 14 H 0.217636 15 H 0.217623 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005397 2 C -0.010718 3 C 0.005351 4 C 0.005399 5 C -0.010801 6 C 0.005372 APT charges: 1 1 C 0.064323 2 C -0.168827 3 C 0.064324 4 C 0.064463 5 C -0.168878 6 C 0.064339 7 H 0.004984 8 H 0.022927 9 H 0.022885 10 H 0.003699 11 H 0.004904 12 H 0.003696 13 H 0.004895 14 H 0.003679 15 H 0.003665 16 H 0.004922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073003 2 C -0.145901 3 C 0.072898 4 C 0.073050 5 C -0.145992 6 C 0.072942 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8220 YY= -35.7151 ZZ= -36.1429 XY= -0.0016 XZ= -0.0010 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1782 ZZ= 2.7504 XY= -0.0016 XZ= -0.0010 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0016 ZZZ= -1.4128 XYY= 0.0008 XXY= -0.0014 XXZ= 2.2501 XZZ= 0.0017 YZZ= 0.0005 YYZ= 1.4205 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1842 YYYY= -307.7611 ZZZZ= -89.1424 XXXY= -0.0118 XXXZ= -0.0071 YYYX= 0.0024 YYYZ= -0.0006 ZZZX= -0.0008 ZZZY= -0.0002 XXYY= -116.4745 XXZZ= -75.9953 YYZZ= -68.2322 XXYZ= -0.0001 YYXZ= -0.0006 ZZXY= -0.0048 N-N= 2.288308302691D+02 E-N=-9.960072773500D+02 KE= 2.312134759518D+02 Exact polarizability: 63.750 -0.005 74.239 -0.003 -0.003 50.334 Approx polarizability: 59.555 -0.005 74.161 -0.002 -0.004 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0178 -1.4596 -0.0005 -0.0004 0.0006 1.7708 Low frequencies --- 3.2930 155.3084 381.9915 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2433310 1.1566240 0.3269738 Diagonal vibrational hyperpolarizability: 0.0022181 -0.0273229 0.5346585 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 -- -840.0178 155.3084 381.9915 Red. masses -- 8.4518 2.2249 5.3928 Frc consts -- 3.5138 0.0316 0.4636 IR Inten -- 1.6131 0.0000 0.0607 Raman Activ -- 27.0216 0.1943 42.1403 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2130 441.8583 459.2594 Red. masses -- 4.5462 2.1409 2.1453 Frc consts -- 0.4184 0.2463 0.2666 IR Inten -- 0.0000 12.1846 0.0464 Raman Activ -- 21.0883 18.1962 1.7759 Depolar (P) -- 0.7500 0.7500 0.1199 Depolar (U) -- 0.8571 0.8571 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.03 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.10 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.03 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.04 -0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.49 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.19 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.16 0.25 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.17 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.19 0.15 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.04 0.02 0.10 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.19 -0.15 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.16 -0.25 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.17 7 8 9 A A A Frequencies -- 459.8337 494.2260 858.4704 Red. masses -- 1.7236 1.8141 1.4369 Frc consts -- 0.2147 0.2611 0.6239 IR Inten -- 2.7465 0.0415 0.1277 Raman Activ -- 0.6526 8.1978 5.1431 Depolar (P) -- 0.7043 0.1988 0.7303 Depolar (U) -- 0.8265 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.01 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.08 0.00 0.12 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.18 0.00 -0.08 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.11 0.34 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.26 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.07 -0.38 -0.06 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.07 0.38 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.11 -0.34 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.26 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3591 872.0738 886.0695 Red. masses -- 1.2604 1.4578 1.0880 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8511 71.7769 7.4407 Raman Activ -- 1.1321 6.2441 0.6291 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2156 1085.2051 1105.8310 Red. masses -- 1.2294 1.0423 1.8278 Frc consts -- 0.6974 0.7232 1.3169 IR Inten -- 0.0000 0.0000 2.6454 Raman Activ -- 0.7782 3.8278 7.1307 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2563 1131.1212 1160.6603 Red. masses -- 1.0767 1.9130 1.2593 Frc consts -- 0.7947 1.4421 0.9995 IR Inten -- 0.2042 26.4784 0.1525 Raman Activ -- 0.0001 0.1133 19.3145 Depolar (P) -- 0.7340 0.7500 0.3196 Depolar (U) -- 0.8466 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5415 1188.1719 1198.1213 Red. masses -- 1.2211 1.2191 1.2364 Frc consts -- 0.9724 1.0140 1.0457 IR Inten -- 31.5053 0.0000 0.0001 Raman Activ -- 2.9795 5.4286 6.9375 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4416 1396.4769 1403.1230 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6646 2.4276 IR Inten -- 20.3641 3.5330 2.1054 Raman Activ -- 3.2392 7.0415 2.6122 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.42 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6736 1423.5251 1582.9833 Red. masses -- 1.8758 1.3468 1.3354 Frc consts -- 2.2212 1.6080 1.9715 IR Inten -- 0.1060 0.0000 10.4208 Raman Activ -- 9.9376 8.8732 0.0174 Depolar (P) -- 0.0500 0.7499 0.7498 Depolar (U) -- 0.0953 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7449 1671.4498 1687.0608 Red. masses -- 1.1984 1.2691 1.4947 Frc consts -- 1.8069 2.0889 2.5065 IR Inten -- 0.0000 0.5765 0.3662 Raman Activ -- 9.3460 3.5407 22.9619 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.04 0.20 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.08 -0.26 -0.04 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.04 0.19 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.08 -0.26 -0.04 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.11 -0.33 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.40 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.40 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.11 -0.34 31 32 33 A A A Frequencies -- 1687.1694 1747.5410 3302.0687 Red. masses -- 1.2482 2.8542 1.0708 Frc consts -- 2.0935 5.1355 6.8789 IR Inten -- 8.1617 0.0000 0.3539 Raman Activ -- 10.9992 22.2597 20.5643 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.37 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 -0.04 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.04 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.08 0.37 0.07 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.00 0.17 -0.37 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.08 0.37 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.02 -0.14 -0.28 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.05 -0.26 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.19 15 1 -0.05 -0.26 0.05 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.02 -0.14 -0.28 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8695 3307.3814 3309.0073 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8063 6.9704 6.9387 IR Inten -- 0.0001 27.4390 31.1254 Raman Activ -- 26.9715 77.5007 2.2466 Depolar (P) -- 0.7500 0.7024 0.7500 Depolar (U) -- 0.8571 0.8252 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4998 3324.6441 3379.7928 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9321 7.5045 IR Inten -- 30.9316 1.0952 0.0001 Raman Activ -- 0.2721 362.0236 23.4957 Depolar (P) -- 0.7493 0.0786 0.7500 Depolar (U) -- 0.8567 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8968 3396.8331 3403.6615 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5803 12.5588 40.1048 Raman Activ -- 36.0788 92.0392 97.7655 Depolar (P) -- 0.7500 0.7500 0.6035 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95998 480.16178 758.23612 X 1.00000 -0.00012 -0.00001 Y 0.00012 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53498 3.75861 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.0 (Joules/Mol) 95.30187 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.60 568.62 635.73 660.77 (Kelvin) 661.60 711.08 1235.15 1245.06 1254.72 1274.85 1411.75 1561.37 1591.04 1610.36 1627.43 1669.93 1672.64 1709.51 1723.83 1753.06 2009.22 2018.78 2039.71 2048.13 2277.56 2301.67 2404.84 2427.30 2427.46 2514.32 4750.93 4752.09 4758.58 4760.92 4773.14 4783.42 4862.76 4868.67 4887.28 4897.10 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257746D-56 -56.588808 -130.300546 Total V=0 0.185297D+14 13.267868 30.550395 Vib (Bot) 0.647191D-69 -69.188968 -159.313486 Vib (Bot) 1 0.130356D+01 0.115130 0.265096 Vib (Bot) 2 0.472664D+00 -0.325448 -0.749371 Vib (Bot) 3 0.452563D+00 -0.344321 -0.792829 Vib (Bot) 4 0.390657D+00 -0.408204 -0.939924 Vib (Bot) 5 0.370580D+00 -0.431118 -0.992687 Vib (Bot) 6 0.369941D+00 -0.431867 -0.994411 Vib (Bot) 7 0.334247D+00 -0.475933 -1.095876 Vib (V=0) 0.465273D+01 0.667708 1.537455 Vib (V=0) 1 0.189616D+01 0.277875 0.639830 Vib (V=0) 2 0.118805D+01 0.074834 0.172312 Vib (V=0) 3 0.117440D+01 0.069815 0.160756 Vib (V=0) 4 0.113452D+01 0.054811 0.126208 Vib (V=0) 5 0.112236D+01 0.050131 0.115432 Vib (V=0) 6 0.112198D+01 0.049984 0.115093 Vib (V=0) 7 0.110143D+01 0.041958 0.096611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134362 11.822306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029883 0.000000330 0.000027735 2 6 0.000085008 -0.000001771 -0.000012966 3 6 -0.000047571 0.000013513 0.000026088 4 6 0.000046835 -0.000021128 0.000018854 5 6 -0.000012501 0.000050553 -0.000018960 6 6 -0.000020140 -0.000020590 -0.000029543 7 1 0.000003156 -0.000007777 0.000007492 8 1 -0.000013622 -0.000001013 -0.000015645 9 1 0.000008818 -0.000008986 0.000019479 10 1 0.000005792 -0.000009555 0.000005628 11 1 -0.000007724 -0.000002081 -0.000003789 12 1 -0.000000954 0.000001339 -0.000000063 13 1 0.000001748 -0.000000398 -0.000006157 14 1 -0.000003315 -0.000004484 -0.000007843 15 1 0.000000492 0.000002673 -0.000008962 16 1 -0.000016139 0.000009376 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085008 RMS 0.000021341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034205 RMS 0.000008688 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08520 0.08740 0.10154 0.13075 0.13197 Eigenvalues --- 0.14246 0.16301 0.22102 0.38559 0.38613 Eigenvalues --- 0.38965 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40264 0.48019 Eigenvalues --- 0.48501 0.57777 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 -0.55525 0.55514 0.15001 0.14999 -0.14997 R1 D41 D34 D21 D6 1 -0.14995 -0.11752 -0.11747 0.11743 0.11735 Angle between quadratic step and forces= 69.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041524 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00002 0.00000 0.00007 0.00007 2.61055 R2 4.04431 0.00002 0.00000 -0.00033 -0.00033 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61065 -0.00002 0.00000 -0.00010 -0.00010 2.61055 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04394 -0.00001 0.00000 0.00004 0.00004 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61056 0.00001 0.00000 -0.00001 -0.00001 2.61055 R11 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61057 -0.00003 0.00000 -0.00001 -0.00001 2.61055 R14 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80421 0.00000 0.00000 0.00021 0.00021 1.80442 A2 2.08828 0.00000 0.00000 -0.00018 -0.00018 2.08810 A3 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76377 0.00001 0.00000 0.00029 0.00029 1.76406 A5 1.59520 0.00000 0.00000 -0.00007 -0.00007 1.59512 A6 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12358 0.00002 0.00000 0.00021 0.00021 2.12379 A8 2.05005 -0.00001 0.00000 -0.00016 -0.00016 2.04989 A9 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A10 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A11 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A12 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A13 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A14 1.59527 -0.00001 0.00000 -0.00015 -0.00015 1.59512 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59507 0.00000 0.00000 0.00005 0.00005 1.59512 A18 1.76394 0.00001 0.00000 0.00012 0.00012 1.76406 A19 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A20 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12384 0.00001 0.00000 -0.00004 -0.00004 2.12379 A23 2.04995 -0.00001 0.00000 -0.00005 -0.00005 2.04989 A24 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A25 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A26 1.59494 -0.00001 0.00000 0.00018 0.00018 1.59512 A27 1.76409 0.00001 0.00000 -0.00003 -0.00003 1.76406 A28 2.07447 0.00001 0.00000 -0.00008 -0.00008 2.07439 A29 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A30 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 D1 1.13089 -0.00002 0.00000 -0.00074 -0.00074 1.13015 D2 -1.63784 0.00000 0.00000 -0.00016 -0.00016 -1.63801 D3 3.07226 0.00000 0.00000 -0.00032 -0.00032 3.07194 D4 0.30353 0.00001 0.00000 0.00026 0.00026 0.30379 D5 -0.60021 -0.00001 0.00000 -0.00079 -0.00079 -0.60100 D6 2.91424 0.00001 0.00000 -0.00021 -0.00021 2.91404 D7 -0.00086 0.00001 0.00000 0.00086 0.00086 0.00000 D8 -2.09759 0.00001 0.00000 0.00090 0.00090 -2.09669 D9 2.16988 0.00000 0.00000 0.00082 0.00082 2.17070 D10 -2.17156 0.00001 0.00000 0.00086 0.00086 -2.17070 D11 2.01490 0.00000 0.00000 0.00090 0.00090 2.01580 D12 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D13 2.09580 0.00001 0.00000 0.00089 0.00089 2.09669 D14 -0.00093 0.00000 0.00000 0.00093 0.00093 0.00000 D15 -2.01664 0.00000 0.00000 0.00084 0.00084 -2.01580 D16 -1.13037 0.00002 0.00000 0.00023 0.00023 -1.13015 D17 -3.07222 0.00001 0.00000 0.00027 0.00027 -3.07194 D18 0.60088 0.00001 0.00000 0.00012 0.00012 0.60100 D19 1.63835 0.00000 0.00000 -0.00034 -0.00034 1.63801 D20 -0.30350 0.00000 0.00000 -0.00029 -0.00029 -0.30379 D21 -2.91358 -0.00001 0.00000 -0.00045 -0.00045 -2.91404 D22 -0.00035 -0.00001 0.00000 0.00035 0.00035 0.00000 D23 2.09630 0.00000 0.00000 0.00039 0.00039 2.09669 D24 -2.17116 0.00000 0.00000 0.00046 0.00046 -2.17070 D25 2.17032 0.00000 0.00000 0.00037 0.00037 2.17070 D26 -2.01621 0.00000 0.00000 0.00041 0.00041 -2.01580 D27 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 D28 -2.09697 -0.00001 0.00000 0.00028 0.00028 -2.09669 D29 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D30 2.01541 0.00000 0.00000 0.00039 0.00039 2.01580 D31 1.13030 0.00000 0.00000 -0.00015 -0.00015 1.13015 D32 -1.63818 0.00001 0.00000 0.00018 0.00018 -1.63801 D33 -0.60078 -0.00001 0.00000 -0.00021 -0.00021 -0.60100 D34 2.91392 0.00000 0.00000 0.00011 0.00011 2.91404 D35 3.07201 0.00000 0.00000 -0.00007 -0.00007 3.07194 D36 0.30354 0.00001 0.00000 0.00025 0.00025 0.30379 D37 -1.12971 0.00000 0.00000 -0.00044 -0.00044 -1.13015 D38 0.60126 0.00000 0.00000 -0.00026 -0.00026 0.60100 D39 -3.07157 0.00000 0.00000 -0.00037 -0.00037 -3.07194 D40 1.63878 0.00000 0.00000 -0.00077 -0.00077 1.63801 D41 -2.91344 -0.00001 0.00000 -0.00060 -0.00060 -2.91403 D42 -0.30309 -0.00001 0.00000 -0.00070 -0.00070 -0.30379 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.129251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6498 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8529 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0564 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.398 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6889 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6722 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4593 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3824 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6372 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8478 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0779 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4024 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6891 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.391 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0664 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8522 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6478 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6834 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6868 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4533 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4508 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3869 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3836 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0751 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8583 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6403 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6836 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7953 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8414 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0277 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3909 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3895 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9737 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0494 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1831 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.325 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4211 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4453 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0467 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0805 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0531 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5451 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7657 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.025 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4279 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3891 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9361 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0199 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1093 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3983 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3505 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5203 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.028 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1473 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0181 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4743 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7611 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.861 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4223 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9556 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0134 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3913 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7277 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4497 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9882 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8949 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9277 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|JL8913|09-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation of TS of dihexene anit 2 Ci QST2 alterred geomtery||0,1|C,0 .8769180809,2.2455289085,1.4001465279|C,0.5753754768,0.9489478557,1.76 92429522|C,0.6629383275,-0.0992083656,0.8735694908|C,-0.8383934825,0.3 640684302,-0.5792923753|C,-1.3749482844,1.550390041,-0.1176070261|C,-0 .6253230272,2.7089106389,-0.0520298019|H,0.7365280766,3.0445328868,2.1 038612619|H,-0.050639689,0.8119188157,2.6340483725|H,-2.2501226966,1.4 897036659,0.5060467035|H,0.1202286868,2.8873467136,-0.8045732674|H,-1. 0556335462,3.5966420682,0.3723526128|H,1.6590271941,2.4117132693,0.682 7284061|H,0.3596687407,-1.0837534464,1.1769528016|H,1.4322853266,-0.07 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