Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 748. 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 29-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Reactants and Products\modified_boat_QTS2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- boat_QTS2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74113 0.63776 1.01394 C 0.00633 -0.45423 0.79977 C 0.36902 -1.57668 -0.13359 C 0.16472 -0.87015 -1.49589 C -0.28392 0.55783 -1.34689 C 0.40773 1.5236 -0.74097 H 0.4277 1.41323 1.70792 H -0.93362 -0.57408 1.34228 H -1.25219 0.79899 -1.79013 H 1.37786 1.33219 -0.28592 H 0.03203 2.54104 -0.67104 H 1.68571 0.80097 0.49821 H -0.2696 -2.46132 -0.01066 H 1.40714 -1.91776 -0.00972 H 1.11557 -0.90576 -2.04724 H -0.56715 -1.4284 -2.09445 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42938 0.26451 -0.57481 C -0.23021 -0.83805 -1.57844 C -1.19572 -1.61364 -2.07291 C 0.69703 -2.77516 0.4543 C 0.93469 -1.55291 -0.02306 C 0.44161 -0.26999 0.58815 H -0.06741 1.23939 -0.93253 H 0.79925 -1.00355 -1.90248 H 1.52206 -1.44711 -0.93739 H -0.12905 -0.42598 1.51311 H 1.25552 0.42755 0.83385 H -1.4812 0.40379 -0.29229 H -0.98725 -2.40063 -2.79291 H -2.23624 -1.48797 -1.77902 H 0.11562 -2.93123 1.36118 H 1.07638 -3.66701 -0.03755 Iteration 1 RMS(Cart)= 0.13256370 RMS(Int)= 0.64487542 Iteration 2 RMS(Cart)= 0.10109763 RMS(Int)= 0.62893488 Iteration 3 RMS(Cart)= 0.05020489 RMS(Int)= 0.62645669 Iteration 4 RMS(Cart)= 0.03457394 RMS(Int)= 0.62663079 Iteration 5 RMS(Cart)= 0.03237568 RMS(Int)= 0.62656732 Iteration 6 RMS(Cart)= 0.03060049 RMS(Int)= 0.62676563 Iteration 7 RMS(Cart)= 0.02873093 RMS(Int)= 0.62742444 Iteration 8 RMS(Cart)= 0.01485074 RMS(Int)= 0.62827005 Iteration 9 RMS(Cart)= 0.00071752 RMS(Int)= 0.62869539 Iteration 10 RMS(Cart)= 0.00029095 RMS(Int)= 0.62888280 Iteration 11 RMS(Cart)= 0.00012541 RMS(Int)= 0.62896517 Iteration 12 RMS(Cart)= 0.00005415 RMS(Int)= 0.62900143 Iteration 13 RMS(Cart)= 0.00002349 RMS(Int)= 0.62901741 Iteration 14 RMS(Cart)= 0.00001023 RMS(Int)= 0.62902446 Iteration 15 RMS(Cart)= 0.00000447 RMS(Int)= 0.62902757 Iteration 16 RMS(Cart)= 0.00000196 RMS(Int)= 0.62902894 Iteration 17 RMS(Cart)= 0.00000086 RMS(Int)= 0.62902955 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.62902982 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.62902993 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.62902999 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.62903001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.62903002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.62903003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.62903003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.62903003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.62903003 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6801 0.1613 0.1602 0.9932 2 3.7679 3.3596 -0.4211 -0.4083 0.9694 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6898 -0.1613 -0.1527 0.9468 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6290 1.7160 1.7034 0.9927 8 2.0749 2.0643 -0.0105 -0.0105 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 2.8425 2.6753 -0.1613 -0.1672 1.0366 11 2.0782 2.0676 -0.0106 -0.0106 1.0000 12 2.0749 2.0643 -0.0105 -0.0105 1.0000 13 2.5200 2.6852 0.1613 0.1653 1.0247 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.7015 1.6897 0.0219 -0.0118 -0.5400 18 2.1270 2.0822 -0.0782 -0.0447 0.5721 19 2.1233 2.0837 -0.0751 -0.0397 0.5278 20 1.7689 1.8778 0.0879 0.1089 1.2387 21 1.2254 1.5938 0.3727 0.3683 0.9883 22 2.0329 2.0022 -0.0857 -0.0307 0.3582 23 2.1869 2.1690 0.0000 -0.0179 24 2.0765 2.0411 -0.0284 -0.0355 1.2475 25 2.0197 2.0672 0.0284 0.0475 1.6725 26 1.7453 1.4186 -0.3405 -0.3268 0.9596 27 1.9731 2.0950 0.0769 0.1219 1.5849 28 1.9705 2.0582 0.0764 0.0877 1.1475 29 1.9708 1.9378 -0.1299 -0.0330 0.2542 30 1.9447 2.0452 0.0052 0.1005 31 1.8614 1.8771 0.0857 0.0156 0.1824 32 1.9665 1.5027 -0.4511 -0.4638 1.0283 33 1.8884 2.0282 0.0333 0.1398 4.1964 34 1.9131 1.9086 -0.1010 -0.0045 0.0447 35 1.9159 2.0415 0.1037 0.1256 1.2105 36 1.9154 2.0809 0.1058 0.1655 1.5647 37 1.8614 1.8794 0.0857 0.0179 0.2092 38 2.1869 2.1898 0.0000 0.0030 39 2.0197 2.0575 0.0284 0.0378 1.3307 40 2.0765 2.0303 -0.0284 -0.0463 1.6269 41 1.7364 1.7054 0.0044 -0.0310 42 0.9334 1.4380 0.5187 0.5046 0.9727 43 2.0010 2.0046 -0.0282 0.0036 -0.1267 44 2.1233 2.1159 -0.0751 -0.0074 0.0985 45 2.1270 2.0689 -0.0782 -0.0580 0.7419 46 2.0329 1.9885 -0.0857 -0.0444 0.5182 47 1.2572 1.7023 0.4064 0.4451 1.0953 48 -1.8983 -1.5574 0.4201 0.3408 0.8114 49 -3.1343 -2.5811 0.4946 0.5532 1.1185 50 -0.0066 0.4424 0.5083 0.4490 0.8833 51 0.0122 0.0375 -0.0211 0.0253 -1.1973 52 3.1399 3.0610 -0.0074 -0.0789 53 -0.0967 -0.0379 0.0484 0.0588 1.2164 54 -2.2360 -2.1437 0.0672 0.0923 1.3734 55 2.2024 2.1690 -0.0577 -0.0334 0.5791 56 -2.2734 -2.1969 0.0931 0.0764 0.8206 57 1.8705 1.9805 0.1120 0.1099 0.9815 58 0.0258 0.0100 -0.0129 -0.0158 1.2251 59 2.0155 2.0531 0.0431 0.0377 0.8749 60 -0.1238 -0.0527 0.0619 0.0712 1.1494 61 -1.9686 -2.0231 -0.0630 -0.0545 0.8662 62 -1.2414 -1.5289 -0.2397 -0.2875 1.1993 63 2.9419 2.8465 -3.0381 -0.0953 0.0314 64 0.8268 0.4994 -0.4073 -0.3273 0.8037 65 1.9137 1.7325 -0.2534 -0.1812 0.7151 66 -0.1862 -0.1753 0.0898 0.0109 0.1217 67 -2.3013 -2.5224 2.7206 -0.2211 -0.0813 68 0.0000 -0.0036 0.0000 -0.0036 69 2.1214 2.0599 -0.0569 -0.0615 1.0820 70 -2.1383 -2.0920 0.0036 0.0464 71 2.1016 2.0719 0.0147 -0.0297 -2.0127 72 -2.0602 -2.1478 -0.0421 -0.0876 2.0797 73 -0.0367 -0.0165 0.0184 0.0203 1.1039 74 -2.0871 -2.0455 0.0397 0.0416 1.0477 75 0.0343 0.0180 -0.0172 -0.0163 0.9511 76 2.0578 2.1493 0.0433 0.0916 2.1130 77 1.0716 1.4541 0.3246 0.3825 1.1784 78 -2.0835 -1.8050 0.3383 0.2785 0.8232 79 -1.0341 -0.5968 0.5109 0.4373 0.8558 80 2.0940 2.4273 -2.6169 0.3333 -0.1274 81 -3.0746 -2.9088 3.1044 0.1658 0.0534 82 0.0535 0.1153 -0.0234 0.0618 -2.6363 83 -0.9323 -1.5300 -0.5688 -0.5977 1.0508 84 -0.0122 -0.0335 0.0211 -0.0212 -1.0053 85 3.1343 2.5922 -0.4946 -0.5421 1.0960 86 2.2232 1.7274 -0.5825 -0.4958 0.8511 87 -3.1399 -3.0592 0.0074 0.0807 88 0.0066 -0.4335 -0.5083 -0.4401 0.8659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4183 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 1.7778 1.9939 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4234 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4496 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,13) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4157 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.421 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 96.81 97.4882 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.3016 121.8653 112.9024 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.387 121.659 113.049 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.5876 101.3488 111.4216 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3178 70.213 112.9208 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.716 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.2766 125.2997 125.2997 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.9449 118.9768 115.7191 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.4433 115.7191 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.2785 100.0 60.9821 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0353 113.049 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.9265 112.9024 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 111.0287 112.9208 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1798 111.4216 112.0147 estimate D2E/DX2 ! ! A15 A(13,3,14) 107.5477 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 86.0959 112.6708 60.9821 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.2072 108.197 112.0147 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3524 109.611 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,15) 116.9668 109.7727 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.2276 109.7472 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 107.6796 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.4688 125.2997 125.2997 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.8867 115.7191 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.3269 118.9768 115.7191 estimate D2E/DX2 ! ! A25 A(1,6,5) 97.7118 99.4906 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 82.3904 53.4804 112.9208 estimate D2E/DX2 ! ! A27 A(1,6,11) 114.8548 114.6502 111.4216 estimate D2E/DX2 ! ! A28 A(5,6,10) 121.2349 121.659 113.049 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.5407 121.8653 112.9024 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.9301 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 97.5348 72.0339 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.2348 -108.7637 -60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -147.8843 -179.5813 -122.9048 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 25.3461 -0.3789 57.8697 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.1505 0.7016 -1.7185 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.3809 179.904 179.0561 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.1709 -5.5406 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -122.824 -128.1132 -120.4109 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.2768 126.1903 119.582 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -125.8752 -130.2535 -119.582 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 113.4717 107.1739 120.0071 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.5724 1.4774 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.6354 115.4773 120.4109 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -3.0177 -7.0953 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.9169 -112.7918 -120.0071 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -87.5976 -71.1249 -98.5948 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 163.0941 168.557 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 28.6161 47.3707 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 99.2659 109.6496 80.6075 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -10.0423 -10.6685 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -144.5203 -131.8548 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.2069 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0232 121.5491 115.0321 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.8605 -122.5163 -122.1007 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7103 120.4109 122.1007 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.0596 -118.0401 -122.8672 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.9433 -2.1055 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.1986 -119.582 -115.0321 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 1.0316 1.9671 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.1478 117.9017 122.8672 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 83.3146 61.4004 98.5948 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -103.417 -119.3741 -80.6075 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.1967 -59.25 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 139.0717 119.9755 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -166.661 -176.1598 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 6.6074 3.0657 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -87.665 -53.4184 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.9181 -0.7016 1.7185 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 148.5223 179.5813 122.9048 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 98.973 127.3793 60.6259 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.2801 -179.904 -179.0561 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -24.8396 0.3789 -57.8697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716546 0.687054 0.925121 2 6 0 -0.082295 -0.458853 0.679715 3 6 0 0.431012 -1.720076 0.265135 4 6 0 0.151101 -0.690069 -1.939650 5 6 0 -0.333184 0.442592 -1.241930 6 6 0 0.471717 1.457723 -0.658171 7 1 0 0.405823 1.401673 1.691950 8 1 0 -1.142451 -0.385869 0.930558 9 1 0 -1.411312 0.615091 -1.234053 10 1 0 1.563177 1.404348 -0.690369 11 1 0 0.078592 2.477052 -0.617210 12 1 0 1.796003 0.633757 0.760489 13 1 0 -0.183679 -2.618228 0.359099 14 1 0 1.448771 -1.983718 0.568016 15 1 0 1.062620 -0.556848 -2.529958 16 1 0 -0.543996 -1.288396 -2.533110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418265 0.000000 3 C 2.512247 1.423392 0.000000 4 C 3.228484 2.639888 2.449559 0.000000 5 C 2.420290 2.137350 2.744517 1.415721 0.000000 6 C 1.777831 2.402110 3.309465 2.521506 1.420961 7 H 1.093278 2.173577 3.432456 4.198665 3.173896 8 H 2.146407 1.091869 2.167644 3.162896 2.461903 9 H 3.032325 2.565571 3.330875 2.154634 1.091869 10 H 1.959873 2.838350 3.457863 2.818021 2.196674 11 H 2.447420 3.213633 4.303326 3.432894 2.167686 12 H 1.093239 2.174471 2.765702 3.427677 2.929106 13 H 3.472128 2.185400 1.092406 3.018960 3.457494 14 H 2.792257 2.163759 1.094111 3.105779 3.512584 15 H 3.688446 3.409170 3.092665 1.094111 2.146198 16 H 4.177407 3.350158 2.994523 1.092406 2.169772 6 7 8 9 10 6 C 0.000000 7 H 2.351712 0.000000 8 H 2.920347 2.484386 0.000000 9 H 2.141837 3.533014 2.399948 0.000000 10 H 1.093239 2.648569 3.626666 3.125077 0.000000 11 H 1.093278 2.568217 3.476039 2.463171 1.833040 12 H 2.108377 1.841172 3.114975 3.776959 1.659220 13 H 4.251794 4.275934 2.495844 3.807831 4.509325 14 H 3.781757 3.716429 3.065777 4.263959 3.616022 15 H 2.812695 4.700181 4.106915 3.028721 2.735130 16 H 3.476814 5.098016 3.629009 2.462326 3.884166 11 12 13 14 15 11 H 0.000000 12 H 2.871462 0.000000 13 H 5.194598 3.828271 0.000000 14 H 4.814626 2.647412 1.763843 0.000000 15 H 3.719068 3.575254 3.761542 3.432567 0.000000 16 H 4.270467 4.474156 3.203616 3.751210 1.765330 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 0.731336 -1.326321 -0.186627 2 6 0 -0.458705 -0.927613 0.473910 3 6 0 -1.673841 -0.600727 -0.191397 4 6 0 -0.614948 1.607469 -0.245779 5 6 0 0.467453 0.998230 0.433560 6 6 0 1.519797 0.267096 -0.180561 7 1 0 1.406537 -2.030885 0.306273 8 1 0 -0.461141 -0.981615 1.564441 9 1 0 0.568593 1.185366 1.504508 10 1 0 1.538918 0.100221 -1.260820 11 1 0 2.509941 0.288096 0.282506 12 1 0 0.752735 -1.360803 -1.279112 13 1 0 -2.612293 -0.571802 0.367012 14 1 0 -1.876877 -1.081447 -1.153043 15 1 0 -0.408901 2.020224 -1.237876 16 1 0 -1.244067 2.323848 0.287475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3513556 4.1822341 2.5193740 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 231.4239050519 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= 6.07D-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=4724535. 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) = -231.482644728 A.U. after 17 cycles NFock= 17 Conv=0.13D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.18271 -11.18140 -11.17906 -11.16714 -11.15448 Alpha occ. eigenvalues -- -11.14824 -1.12038 -1.00879 -0.95343 -0.86231 Alpha occ. eigenvalues -- -0.79428 -0.71172 -0.66921 -0.61851 -0.60433 Alpha occ. eigenvalues -- -0.55729 -0.54673 -0.52420 -0.49022 -0.47980 Alpha occ. eigenvalues -- -0.46083 -0.33280 -0.23767 Alpha virt. eigenvalues -- 0.09647 0.18967 0.25183 0.25905 0.31476 Alpha virt. eigenvalues -- 0.32388 0.33574 0.34045 0.36000 0.37829 Alpha virt. eigenvalues -- 0.40302 0.42050 0.43768 0.47330 0.53771 Alpha virt. eigenvalues -- 0.58460 0.62540 0.83256 0.89563 0.95055 Alpha virt. eigenvalues -- 0.98666 1.00289 1.00839 1.01398 1.03727 Alpha virt. eigenvalues -- 1.08543 1.09249 1.14568 1.15829 1.20905 Alpha virt. eigenvalues -- 1.23545 1.25522 1.26433 1.30317 1.32391 Alpha virt. eigenvalues -- 1.34680 1.35626 1.36271 1.36397 1.38694 Alpha virt. eigenvalues -- 1.41018 1.44511 1.50333 1.65405 1.69093 Alpha virt. eigenvalues -- 1.90319 1.94382 2.12231 2.14075 2.53599 Alpha virt. eigenvalues -- 3.01182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579673 0.286879 -0.081574 -0.003988 -0.101600 0.131411 2 C 0.286879 5.665065 0.567213 -0.062588 -0.324172 -0.089325 3 C -0.081574 0.567213 5.290450 -0.085416 -0.065692 -0.000315 4 C -0.003988 -0.062588 -0.085416 5.275979 0.567224 -0.084132 5 C -0.101600 -0.324172 -0.065692 0.567224 5.712957 0.291896 6 C 0.131411 -0.089325 -0.000315 -0.084132 0.291896 5.540972 7 H 0.388555 -0.039067 0.001059 0.000019 0.002053 -0.023838 8 H -0.049414 0.404338 -0.029884 0.000141 -0.007318 -0.002050 9 H -0.001252 -0.005315 0.000581 -0.033772 0.406622 -0.051440 10 H -0.081123 0.003904 0.000347 0.001960 -0.040247 0.392125 11 H -0.016161 0.002047 -0.000018 0.001356 -0.041121 0.395207 12 H 0.400423 -0.046577 0.001318 0.000660 0.005177 -0.061943 13 H 0.002874 -0.046112 0.386253 0.001299 0.001059 -0.000096 14 H -0.001429 -0.055083 0.392349 0.000551 0.000706 -0.000092 15 H -0.000165 0.000353 0.000120 0.390500 -0.056232 -0.001729 16 H -0.000097 0.001263 0.001674 0.385253 -0.047090 0.002929 7 8 9 10 11 12 1 C 0.388555 -0.049414 -0.001252 -0.081123 -0.016161 0.400423 2 C -0.039067 0.404338 -0.005315 0.003904 0.002047 -0.046577 3 C 0.001059 -0.029884 0.000581 0.000347 -0.000018 0.001318 4 C 0.000019 0.000141 -0.033772 0.001960 0.001356 0.000660 5 C 0.002053 -0.007318 0.406622 -0.040247 -0.041121 0.005177 6 C -0.023838 -0.002050 -0.051440 0.392125 0.395207 -0.061943 7 H 0.446442 -0.000027 0.000068 0.002609 -0.001852 -0.014439 8 H -0.000027 0.439094 -0.000825 0.000043 0.000056 0.001968 9 H 0.000068 -0.000825 0.451118 0.002127 -0.000629 -0.000004 10 H 0.002609 0.000043 0.002127 0.504678 -0.016007 -0.007497 11 H -0.001852 0.000056 -0.000629 -0.016007 0.448941 0.001480 12 H -0.014439 0.001968 -0.000004 -0.007497 0.001480 0.481979 13 H -0.000041 -0.002159 0.000007 0.000005 0.000000 0.000023 14 H 0.000027 0.002151 0.000001 0.000005 0.000000 0.001662 15 H 0.000000 0.000006 0.002456 0.001488 0.000020 0.000013 16 H 0.000000 0.000018 -0.002513 0.000015 -0.000042 0.000003 13 14 15 16 1 C 0.002874 -0.001429 -0.000165 -0.000097 2 C -0.046112 -0.055083 0.000353 0.001263 3 C 0.386253 0.392349 0.000120 0.001674 4 C 0.001299 0.000551 0.390500 0.385253 5 C 0.001059 0.000706 -0.056232 -0.047090 6 C -0.000096 -0.000092 -0.001729 0.002929 7 H -0.000041 0.000027 0.000000 0.000000 8 H -0.002159 0.002151 0.000006 0.000018 9 H 0.000007 0.000001 0.002456 -0.002513 10 H 0.000005 0.000005 0.001488 0.000015 11 H 0.000000 0.000000 0.000020 -0.000042 12 H 0.000023 0.001662 0.000013 0.000003 13 H 0.501634 -0.036737 -0.000010 -0.000050 14 H -0.036737 0.504211 -0.000020 -0.000016 15 H -0.000010 -0.000020 0.499273 -0.036646 16 H -0.000050 -0.000016 -0.036646 0.499599 Mulliken charges: 1 1 C -0.453013 2 C -0.262821 3 C -0.378465 4 C -0.355046 5 C -0.304223 6 C -0.439578 7 H 0.238430 8 H 0.243863 9 H 0.232770 10 H 0.235569 11 H 0.226723 12 H 0.235753 13 H 0.192051 14 H 0.191713 15 H 0.200574 16 H 0.195700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021171 2 C -0.018958 3 C 0.005300 4 C 0.041228 5 C -0.071453 6 C 0.022713 Electronic spatial extent (au): = 574.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0841 Y= -0.5637 Z= 0.3986 Tot= 1.2853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5700 YY= -41.9062 ZZ= -36.7114 XY= -2.4618 XZ= -0.1076 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4925 YY= -2.8436 ZZ= 2.3511 XY= -2.4618 XZ= -0.1076 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8189 YYY= 2.1333 ZZZ= 1.0615 XYY= -0.2971 XXY= -2.8205 XXZ= 1.7131 XZZ= 1.2842 YZZ= -0.7701 YYZ= -0.3724 XYZ= -0.4095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.0298 YYYY= -352.4362 ZZZZ= -94.5829 XXXY= -0.7438 XXXZ= 1.9492 YYYX= -21.6988 YYYZ= -3.7820 ZZZX= -1.7153 ZZZY= 1.4756 XXYY= -115.9724 XXZZ= -74.7162 YYZZ= -69.1952 XXYZ= 4.1541 YYXZ= 2.6934 ZZXY= 0.2495 N-N= 2.314239050519D+02 E-N=-1.000927466661D+03 KE= 2.310854000461D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004235578 0.041598801 -0.015660871 2 6 0.035852053 -0.153411299 0.088815021 3 6 -0.024666498 0.045547591 0.112831768 4 6 -0.044162390 0.115003920 -0.044617275 5 6 0.002036234 -0.028592655 -0.168509581 6 6 0.029684609 0.006424754 0.039071435 7 1 0.001700234 -0.012736804 -0.005135195 8 1 0.009869478 0.002281450 -0.016664430 9 1 0.010784359 -0.010262691 0.013207370 10 1 -0.017036065 0.013424869 -0.050679680 11 1 0.001177543 -0.013983697 0.004359737 12 1 -0.012458812 -0.019946841 0.032276564 13 1 -0.005862045 0.015085427 -0.017804083 14 1 0.000138569 0.015112663 -0.025619093 15 1 0.009122703 -0.012436308 0.030841975 16 1 -0.000415550 -0.003109179 0.023286336 ------------------------------------------------------------------- Cartesian Forces: Max 0.168509581 RMS 0.047427959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112124944 RMS 0.024770100 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00723 0.01626 0.01838 0.02213 0.03208 Eigenvalues --- 0.03534 0.04657 0.04816 0.04858 0.05368 Eigenvalues --- 0.05661 0.05758 0.06005 0.06676 0.07098 Eigenvalues --- 0.07657 0.07736 0.07942 0.08307 0.08642 Eigenvalues --- 0.09889 0.10925 0.13255 0.14556 0.15893 Eigenvalues --- 0.15903 0.18368 0.21681 0.34341 0.34342 Eigenvalues --- 0.34435 0.34437 0.34440 0.34441 0.34535 Eigenvalues --- 0.34536 0.34597 0.34597 0.37072 0.39886 Eigenvalues --- 0.42044 0.424811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D11 D15 D12 D8 1 0.24124 0.23743 0.23617 0.23236 0.22244 D13 D9 D10 D7 D29 1 0.22101 0.21736 0.21720 0.20220 0.19968 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06009 0.06009 0.06732 0.05661 2 R2 -0.15379 -0.15379 0.00150 0.01626 3 R3 0.00451 0.00451 -0.00081 0.01838 4 R4 0.00331 0.00331 -0.00063 0.02213 5 R5 -0.05990 -0.05990 0.00586 0.03208 6 R6 0.00000 0.00000 -0.05280 0.03534 7 R7 0.63348 0.63348 0.02177 0.04657 8 R8 -0.00390 -0.00390 0.00911 0.04816 9 R9 -0.00392 -0.00392 0.00613 0.04858 10 R10 -0.05910 -0.05910 0.00047 0.05368 11 R11 -0.00392 -0.00392 -0.00069 0.00723 12 R12 -0.00390 -0.00390 -0.00660 0.05758 13 R13 0.06000 0.06000 0.00269 0.06005 14 R14 0.00000 0.00000 0.00233 0.06676 15 R15 0.00331 0.00331 0.01019 0.07098 16 R16 0.00451 0.00451 -0.00091 0.07657 17 A1 0.00321 0.00321 -0.00055 0.07736 18 A2 -0.02777 -0.02777 -0.00833 0.07942 19 A3 -0.02462 -0.02462 -0.00069 0.08307 20 A4 0.03421 0.03421 -0.02752 0.08642 21 A5 0.13785 0.13785 -0.00884 0.09889 22 A6 -0.03356 -0.03356 -0.01954 0.10925 23 A7 0.00091 0.00091 -0.00703 0.13255 24 A8 -0.01127 -0.01127 0.03705 0.14556 25 A9 0.01052 0.01052 0.00168 0.15893 26 A10 -0.12873 -0.12873 0.00329 0.15903 27 A11 0.04449 0.04449 0.00193 0.18368 28 A12 0.04142 0.04142 -0.00898 0.21681 29 A13 -0.04152 -0.04152 -0.00735 0.34341 30 A14 0.00522 0.00522 0.00001 0.34342 31 A15 0.03514 0.03514 -0.01092 0.34435 32 A16 -0.16726 -0.16726 -0.00032 0.34437 33 A17 0.01450 0.01450 -0.00964 0.34440 34 A18 -0.03115 -0.03115 -0.00001 0.34441 35 A19 0.05329 0.05329 -0.00773 0.34535 36 A20 0.05498 0.05498 0.00001 0.34536 37 A21 0.03393 0.03393 -0.00609 0.34597 38 A22 -0.00034 -0.00034 -0.00663 0.34597 39 A23 0.01104 0.01104 0.00811 0.37072 40 A24 -0.01057 -0.01057 -0.01608 0.39886 41 A25 -0.00410 -0.00410 0.05054 0.42044 42 A26 0.19110 0.19110 -0.05187 0.42481 43 A27 -0.00901 -0.00901 0.000001000.00000 44 A28 -0.02446 -0.02446 0.000001000.00000 45 A29 -0.02622 -0.02622 0.000001000.00000 46 A30 -0.03276 -0.03276 0.000001000.00000 47 D1 0.15114 0.15114 0.000001000.00000 48 D2 0.15339 0.15339 0.000001000.00000 49 D3 0.18393 0.18393 0.000001000.00000 50 D4 0.18618 0.18618 0.000001000.00000 51 D5 -0.00645 -0.00645 0.000001000.00000 52 D6 -0.00420 -0.00420 0.000001000.00000 53 D7 0.01727 0.01727 0.000001000.00000 54 D8 0.02677 0.02677 0.000001000.00000 55 D9 -0.02194 -0.02194 0.000001000.00000 56 D10 0.03440 0.03440 0.000001000.00000 57 D11 0.04390 0.04390 0.000001000.00000 58 D12 -0.00481 -0.00481 0.000001000.00000 59 D13 0.01346 0.01346 0.000001000.00000 60 D14 0.02296 0.02296 0.000001000.00000 61 D15 -0.02575 -0.02575 0.000001000.00000 62 D16 -0.08830 -0.08830 0.000001000.00000 63 D17 0.02985 0.02985 0.000001000.00000 64 D18 -0.14497 -0.14497 0.000001000.00000 65 D19 -0.08920 -0.08920 0.000001000.00000 66 D20 0.02895 0.02895 0.000001000.00000 67 D21 -0.14588 -0.14588 0.000001000.00000 68 D22 0.00029 0.00029 0.000001000.00000 69 D23 -0.02408 -0.02408 0.000001000.00000 70 D24 0.00652 0.00652 0.000001000.00000 71 D25 0.00082 0.00082 0.000001000.00000 72 D26 -0.02356 -0.02356 0.000001000.00000 73 D27 0.00705 0.00705 0.000001000.00000 74 D28 0.01724 0.01724 0.000001000.00000 75 D29 -0.00714 -0.00714 0.000001000.00000 76 D30 0.02347 0.02347 0.000001000.00000 77 D31 0.11934 0.11934 0.000001000.00000 78 D32 0.12010 0.12010 0.000001000.00000 79 D33 0.18283 0.18283 0.000001000.00000 80 D34 0.18359 0.18359 0.000001000.00000 81 D35 -0.00481 -0.00481 0.000001000.00000 82 D36 -0.00406 -0.00406 0.000001000.00000 83 D37 -0.21279 -0.21279 0.000001000.00000 84 D38 0.00670 0.00670 0.000001000.00000 85 D39 -0.18461 -0.18461 0.000001000.00000 86 D40 -0.21482 -0.21482 0.000001000.00000 87 D41 0.00467 0.00467 0.000001000.00000 88 D42 -0.18664 -0.18664 0.000001000.00000 RFO step: Lambda0=1.013309041D-01 Lambda=-6.32589794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.06094197 RMS(Int)= 0.00244827 Iteration 2 RMS(Cart)= 0.00337367 RMS(Int)= 0.00052497 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00052495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 0.01541 0.00000 -0.02263 -0.02254 2.65759 R2 3.35961 0.07315 0.00000 0.12691 0.12712 3.48673 R3 2.06600 -0.01241 0.00000 -0.00653 -0.00653 2.05947 R4 2.06592 -0.01619 0.00000 -0.00733 -0.00733 2.05860 R5 2.68982 -0.11212 0.00000 -0.00635 -0.00656 2.68326 R6 2.06333 -0.01326 0.00000 -0.00473 -0.00473 2.05860 R7 4.62900 0.09324 0.00000 -0.20570 -0.20591 4.42309 R8 2.06435 -0.01064 0.00000 -0.00200 -0.00200 2.06235 R9 2.06757 -0.01060 0.00000 -0.00199 -0.00199 2.06558 R10 2.67533 -0.10305 0.00000 -0.00327 -0.00305 2.67227 R11 2.06757 -0.01055 0.00000 -0.00198 -0.00198 2.06559 R12 2.06435 -0.01068 0.00000 -0.00202 -0.00202 2.06233 R13 2.68523 0.01809 0.00000 -0.02214 -0.02216 2.66307 R14 2.06333 -0.01217 0.00000 -0.00434 -0.00434 2.05899 R15 2.06592 -0.01617 0.00000 -0.00732 -0.00732 2.05860 R16 2.06600 -0.01330 0.00000 -0.00684 -0.00684 2.05915 A1 1.68965 0.01827 0.00000 0.02312 0.02315 1.71281 A2 2.08221 -0.00419 0.00000 0.00792 0.00764 2.08984 A3 2.08370 -0.01195 0.00000 0.00013 0.00045 2.08415 A4 1.87776 0.00329 0.00000 -0.01787 -0.01791 1.85984 A5 1.59380 0.00744 0.00000 -0.05515 -0.05533 1.53846 A6 2.00217 0.00090 0.00000 0.01535 0.01425 2.01642 A7 2.16904 -0.00395 0.00000 -0.00049 -0.00026 2.16878 A8 2.04107 0.00350 0.00000 0.00768 0.00730 2.04837 A9 2.06723 0.00306 0.00000 -0.00358 -0.00398 2.06325 A10 1.41858 0.01002 0.00000 0.07669 0.07605 1.49462 A11 2.09501 -0.00356 0.00000 -0.02444 -0.02620 2.06881 A12 2.05821 0.00058 0.00000 -0.01863 -0.01844 2.03977 A13 1.93782 -0.00365 0.00000 0.01537 0.01626 1.95407 A14 2.04517 -0.02565 0.00000 -0.02620 -0.02585 2.01933 A15 1.87706 0.01520 0.00000 -0.00625 -0.00710 1.86996 A16 1.50266 0.00705 0.00000 0.09340 0.09345 1.59611 A17 2.02820 -0.02640 0.00000 -0.03253 -0.03256 1.99564 A18 1.90856 -0.00456 0.00000 0.00954 0.01036 1.91892 A19 2.04146 0.00443 0.00000 -0.02177 -0.02171 2.01975 A20 2.08091 -0.00222 0.00000 -0.02773 -0.02986 2.05105 A21 1.87936 0.01457 0.00000 -0.00593 -0.00689 1.87247 A22 2.18984 -0.00975 0.00000 -0.00395 -0.00452 2.18533 A23 2.05751 0.00662 0.00000 -0.00145 -0.00146 2.05605 A24 2.03029 0.00557 0.00000 0.00883 0.00888 2.03917 A25 1.70539 0.01389 0.00000 0.02459 0.02452 1.72991 A26 1.43798 0.02146 0.00000 -0.06822 -0.06811 1.36987 A27 2.00459 -0.00611 0.00000 -0.00629 -0.00668 1.99791 A28 2.11595 -0.00906 0.00000 0.00093 0.00078 2.11673 A29 2.06893 -0.00442 0.00000 0.00692 0.00696 2.07589 A30 1.98845 -0.00149 0.00000 0.01378 0.01287 2.00132 D1 1.70230 -0.02504 0.00000 -0.10870 -0.10896 1.59334 D2 -1.55744 0.00148 0.00000 -0.07256 -0.07261 -1.63005 D3 -2.58107 -0.01040 0.00000 -0.11173 -0.11191 -2.69298 D4 0.44237 0.01612 0.00000 -0.07559 -0.07556 0.36681 D5 0.03753 -0.04215 0.00000 -0.05805 -0.05811 -0.02058 D6 3.06097 -0.01563 0.00000 -0.02191 -0.02176 3.03921 D7 -0.03789 0.00308 0.00000 -0.00797 -0.00846 -0.04634 D8 -2.14368 0.01161 0.00000 -0.00174 -0.00165 -2.14533 D9 2.16904 0.00398 0.00000 0.01383 0.01335 2.18239 D10 -2.19694 -0.00187 0.00000 -0.02106 -0.02100 -2.21794 D11 1.98045 0.00666 0.00000 -0.01482 -0.01419 1.96626 D12 0.00999 -0.00097 0.00000 0.00075 0.00080 0.01079 D13 2.05313 -0.00615 0.00000 -0.01396 -0.01460 2.03852 D14 -0.05267 0.00238 0.00000 -0.00772 -0.00779 -0.06046 D15 -2.02313 -0.00525 0.00000 0.00785 0.00720 -2.01593 D16 -1.52887 0.02740 0.00000 0.08189 0.08162 -1.44724 D17 2.84653 0.02616 0.00000 0.02225 0.02297 2.86950 D18 0.49944 0.00350 0.00000 0.08998 0.08961 0.58905 D19 1.73252 0.00049 0.00000 0.04453 0.04428 1.77680 D20 -0.17527 -0.00075 0.00000 -0.01511 -0.01438 -0.18965 D21 -2.52236 -0.02342 0.00000 0.05263 0.05226 -2.47009 D22 -0.00361 -0.00004 0.00000 0.00066 0.00083 -0.00278 D23 2.05989 0.00371 0.00000 0.01873 0.01789 2.07779 D24 -2.09196 0.00031 0.00000 -0.00503 -0.00618 -2.09814 D25 2.07188 -0.00044 0.00000 0.00221 0.00339 2.07527 D26 -2.14779 0.00331 0.00000 0.02029 0.02045 -2.12735 D27 -0.01646 -0.00009 0.00000 -0.00348 -0.00362 -0.02009 D28 -2.04550 -0.00340 0.00000 -0.01420 -0.01319 -2.05869 D29 0.01800 0.00035 0.00000 0.00388 0.00387 0.02187 D30 2.14934 -0.00305 0.00000 -0.01989 -0.02020 2.12913 D31 1.45411 -0.02382 0.00000 -0.09477 -0.09470 1.35942 D32 -1.80497 0.00248 0.00000 -0.05801 -0.05803 -1.86300 D33 -0.59684 0.00159 0.00000 -0.10393 -0.10367 -0.70051 D34 2.42726 0.02789 0.00000 -0.06717 -0.06700 2.36026 D35 -2.90878 -0.02535 0.00000 -0.03410 -0.03489 -2.94368 D36 0.11532 0.00095 0.00000 0.00265 0.00177 0.11709 D37 -1.53004 0.01631 0.00000 0.13233 0.13219 -1.39785 D38 -0.03348 0.04897 0.00000 0.06710 0.06695 0.03347 D39 2.59220 0.01596 0.00000 0.11825 0.11808 2.71029 D40 1.72741 -0.00971 0.00000 0.09668 0.09645 1.82386 D41 -3.05921 0.02295 0.00000 0.03145 0.03121 -3.02800 D42 -0.43353 -0.01006 0.00000 0.08261 0.08235 -0.35119 Item Value Threshold Converged? Maximum Force 0.112125 0.000450 NO RMS Force 0.024770 0.000300 NO Maximum Displacement 0.287886 0.001800 NO RMS Displacement 0.060778 0.001200 NO Predicted change in Energy=-7.577141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713338 0.669034 0.953443 2 6 0 -0.071819 -0.477995 0.739815 3 6 0 0.425546 -1.701388 0.218176 4 6 0 0.153173 -0.709025 -1.884067 5 6 0 -0.338705 0.480534 -1.298659 6 6 0 0.453168 1.472805 -0.686876 7 1 0 0.413329 1.396857 1.707091 8 1 0 -1.110588 -0.441575 1.065931 9 1 0 -1.404938 0.686970 -1.386396 10 1 0 1.538919 1.390027 -0.655095 11 1 0 0.073115 2.492696 -0.634582 12 1 0 1.778914 0.637312 0.729274 13 1 0 -0.183432 -2.600458 0.327067 14 1 0 1.450292 -1.972093 0.485356 15 1 0 1.078013 -0.608173 -2.457906 16 1 0 -0.539880 -1.298294 -2.486942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.498468 1.419918 0.000000 4 C 3.203793 2.643624 2.340598 0.000000 5 C 2.492848 2.268343 2.765077 1.414106 0.000000 6 C 1.845098 2.473193 3.300816 2.506720 1.409235 7 H 1.089825 2.164732 3.437462 4.171191 3.231058 8 H 2.138414 1.089367 2.159982 3.220420 2.652805 9 H 3.156305 2.766790 3.410217 2.150392 1.089571 10 H 1.946486 2.833682 3.399860 2.799407 2.183305 11 H 2.501491 3.276428 4.294386 3.437825 2.158562 12 H 1.089362 2.160840 2.749971 3.359346 2.936222 13 H 3.447626 2.165102 1.091347 2.929153 3.487063 14 H 2.781683 2.147999 1.093055 2.981950 3.521165 15 H 3.660812 3.400658 2.963486 1.093065 2.129842 16 H 4.156583 3.362132 2.900379 1.091338 2.148655 6 7 8 9 10 6 C 0.000000 7 H 2.395503 0.000000 8 H 3.030268 2.472497 0.000000 9 H 2.135280 3.657826 2.715541 0.000000 10 H 1.089365 2.616662 3.651929 3.113740 0.000000 11 H 1.089657 2.607689 3.592054 2.451634 1.834361 12 H 2.112140 1.843328 3.102669 3.823014 1.593943 13 H 4.245565 4.270729 2.462988 3.903232 4.455907 14 H 3.773024 3.730651 3.039351 4.327402 3.551386 15 H 2.803114 4.670027 4.151524 2.998428 2.730452 16 H 3.450416 5.075663 3.698997 2.429156 3.860588 11 12 13 14 15 11 H 0.000000 12 H 2.865712 0.000000 13 H 5.189490 3.807325 0.000000 14 H 4.804708 2.641303 1.757541 0.000000 15 H 3.734932 3.492937 3.649180 3.265220 0.000000 16 H 4.263637 4.412190 3.121111 3.639965 1.759172 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 0.473907 -1.451979 -0.187603 2 6 0 -0.634346 -0.894219 0.474562 3 6 0 -1.726530 -0.268596 -0.182628 4 6 0 -0.370233 1.638218 -0.236603 5 6 0 0.677069 0.955940 0.424722 6 6 0 1.559858 0.039682 -0.181164 7 1 0 1.041605 -2.251571 0.287887 8 1 0 -0.686514 -1.018720 1.555533 9 1 0 0.867705 1.206337 1.467854 10 1 0 1.501569 -0.182211 -1.246097 11 1 0 2.542014 -0.118918 0.263322 12 1 0 0.512556 -1.431855 -1.276093 13 1 0 -2.646123 -0.099534 0.380228 14 1 0 -2.014583 -0.673094 -1.156372 15 1 0 -0.140445 1.999335 -1.242378 16 1 0 -0.856128 2.455961 0.298394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3670443 4.1367718 2.4995952 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 230.8016448419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996475 -0.000432 -0.003434 0.083818 Ang= -9.62 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=4724466. 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) = -231.491759194 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.003218508 0.016368955 -0.003258283 2 6 0.038846281 -0.115312594 0.083783645 3 6 -0.018544858 0.036474480 0.089128093 4 6 -0.033742221 0.087966974 -0.038715662 5 6 0.008063702 -0.008785066 -0.135774071 6 6 0.015243396 -0.001268466 0.015615910 7 1 0.001110423 -0.009190144 -0.006791450 8 1 0.005655752 0.005091367 -0.018292587 9 1 0.007125815 -0.009049150 0.015600162 10 1 -0.014351742 0.015894158 -0.050531527 11 1 0.000350181 -0.012476350 0.006976087 12 1 -0.009254476 -0.019388390 0.034048388 13 1 -0.006150851 0.013933742 -0.016749794 14 1 0.000431184 0.015158214 -0.026908129 15 1 0.009258905 -0.012848592 0.031241443 16 1 -0.000822982 -0.002569138 0.020627773 ------------------------------------------------------------------- Cartesian Forces: Max 0.135774071 RMS 0.038195463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085434002 RMS 0.020918174 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 --- -0.05470 0.00695 0.01550 0.01811 0.01943 Eigenvalues --- 0.03291 0.04301 0.04962 0.05135 0.05445 Eigenvalues --- 0.05599 0.05759 0.05958 0.06715 0.07101 Eigenvalues --- 0.07604 0.07820 0.07977 0.08223 0.08812 Eigenvalues --- 0.09642 0.11148 0.13101 0.13873 0.15939 Eigenvalues --- 0.15949 0.18506 0.21365 0.34339 0.34342 Eigenvalues --- 0.34392 0.34437 0.34438 0.34441 0.34536 Eigenvalues --- 0.34537 0.34597 0.34602 0.37266 0.39915 Eigenvalues --- 0.40992 0.427221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D37 D40 A26 D3 1 0.65369 -0.21348 -0.20749 0.19597 0.18851 D39 D4 D42 D33 A16 1 -0.18691 0.18259 -0.18091 0.17316 -0.16824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06148 0.06148 0.04805 -0.05470 2 R2 -0.14521 -0.14521 -0.00033 0.00695 3 R3 0.00384 0.00384 0.00011 0.01550 4 R4 0.00241 0.00241 -0.00844 0.01811 5 R5 -0.06523 -0.06523 0.01559 0.01943 6 R6 -0.00077 -0.00077 -0.00227 0.03291 7 R7 0.65369 0.65369 0.00608 0.04301 8 R8 -0.00456 -0.00456 0.02825 0.04962 9 R9 -0.00459 -0.00459 -0.01277 0.05135 10 R10 -0.06565 -0.06565 0.01818 0.05445 11 R11 -0.00458 -0.00458 -0.01847 0.05599 12 R12 -0.00456 -0.00456 -0.02009 0.05759 13 R13 0.06213 0.06213 -0.00020 0.05958 14 R14 -0.00070 -0.00070 -0.00338 0.06715 15 R15 0.00241 0.00241 0.01343 0.07101 16 R16 0.00379 0.00379 -0.00116 0.07604 17 A1 0.00353 0.00353 0.00246 0.07820 18 A2 -0.02626 -0.02626 0.00616 0.07977 19 A3 -0.02604 -0.02604 -0.01081 0.08223 20 A4 0.03718 0.03718 -0.02862 0.08812 21 A5 0.14131 0.14131 -0.01451 0.09642 22 A6 -0.02821 -0.02821 -0.01865 0.11148 23 A7 -0.00248 -0.00248 0.02894 0.13101 24 A8 -0.01151 -0.01151 -0.00627 0.13873 25 A9 0.01354 0.01354 0.00091 0.15939 26 A10 -0.12546 -0.12546 0.00044 0.15949 27 A11 0.04849 0.04849 0.00085 0.18506 28 A12 0.04026 0.04026 -0.00763 0.21365 29 A13 -0.03213 -0.03213 -0.00787 0.34339 30 A14 0.01219 0.01219 -0.00068 0.34342 31 A15 0.02742 0.02742 -0.01009 0.34392 32 A16 -0.16824 -0.16824 0.00049 0.34437 33 A17 0.02298 0.02298 -0.00196 0.34438 34 A18 -0.02165 -0.02165 -0.00190 0.34441 35 A19 0.05347 0.05347 -0.00287 0.34536 36 A20 0.06084 0.06084 -0.00487 0.34537 37 A21 0.02663 0.02663 -0.00016 0.34597 38 A22 -0.00108 -0.00108 -0.00723 0.34602 39 A23 0.01293 0.01293 0.00738 0.37266 40 A24 -0.01229 -0.01229 -0.01227 0.39915 41 A25 -0.00360 -0.00360 0.03036 0.40992 42 A26 0.19597 0.19597 -0.05104 0.42722 43 A27 -0.00674 -0.00674 0.000001000.00000 44 A28 -0.02322 -0.02322 0.000001000.00000 45 A29 -0.02625 -0.02625 0.000001000.00000 46 A30 -0.02878 -0.02878 0.000001000.00000 47 D1 0.15147 0.15147 0.000001000.00000 48 D2 0.14555 0.14555 0.000001000.00000 49 D3 0.18851 0.18851 0.000001000.00000 50 D4 0.18259 0.18259 0.000001000.00000 51 D5 -0.01011 -0.01011 0.000001000.00000 52 D6 -0.01604 -0.01604 0.000001000.00000 53 D7 0.01962 0.01962 0.000001000.00000 54 D8 0.02973 0.02973 0.000001000.00000 55 D9 -0.01894 -0.01894 0.000001000.00000 56 D10 0.03311 0.03311 0.000001000.00000 57 D11 0.04323 0.04323 0.000001000.00000 58 D12 -0.00544 -0.00544 0.000001000.00000 59 D13 0.01406 0.01406 0.000001000.00000 60 D14 0.02417 0.02417 0.000001000.00000 61 D15 -0.02450 -0.02450 0.000001000.00000 62 D16 -0.08770 -0.08770 0.000001000.00000 63 D17 0.01210 0.01210 0.000001000.00000 64 D18 -0.13340 -0.13340 0.000001000.00000 65 D19 -0.08063 -0.08063 0.000001000.00000 66 D20 0.01916 0.01916 0.000001000.00000 67 D21 -0.12634 -0.12634 0.000001000.00000 68 D22 -0.00032 -0.00032 0.000001000.00000 69 D23 -0.02283 -0.02283 0.000001000.00000 70 D24 0.01153 0.01153 0.000001000.00000 71 D25 -0.00456 -0.00456 0.000001000.00000 72 D26 -0.02707 -0.02707 0.000001000.00000 73 D27 0.00729 0.00729 0.000001000.00000 74 D28 0.01566 0.01566 0.000001000.00000 75 D29 -0.00685 -0.00685 0.000001000.00000 76 D30 0.02751 0.02751 0.000001000.00000 77 D31 0.12066 0.12066 0.000001000.00000 78 D32 0.11356 0.11356 0.000001000.00000 79 D33 0.17316 0.17316 0.000001000.00000 80 D34 0.16606 0.16606 0.000001000.00000 81 D35 0.01368 0.01368 0.000001000.00000 82 D36 0.00658 0.00658 0.000001000.00000 83 D37 -0.21348 -0.21348 0.000001000.00000 84 D38 0.01240 0.01240 0.000001000.00000 85 D39 -0.18691 -0.18691 0.000001000.00000 86 D40 -0.20749 -0.20749 0.000001000.00000 87 D41 0.01839 0.01839 0.000001000.00000 88 D42 -0.18091 -0.18091 0.000001000.00000 RFO step: Lambda0=2.794240261D-02 Lambda=-5.05341137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.06143417 RMS(Int)= 0.00213692 Iteration 2 RMS(Cart)= 0.00283600 RMS(Int)= 0.00050792 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00050789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.00133 0.00000 -0.03350 -0.03345 2.62414 R2 3.48673 0.07946 0.00000 0.19209 0.19221 3.67894 R3 2.05947 -0.01114 0.00000 -0.00955 -0.00955 2.04992 R4 2.05860 -0.01549 0.00000 -0.01260 -0.01260 2.04599 R5 2.68326 -0.08543 0.00000 -0.01546 -0.01557 2.66768 R6 2.05860 -0.01070 0.00000 -0.00653 -0.00653 2.05207 R7 4.42309 0.06661 0.00000 -0.14225 -0.14237 4.28072 R8 2.06235 -0.00972 0.00000 -0.00505 -0.00505 2.05730 R9 2.06558 -0.00993 0.00000 -0.00536 -0.00536 2.06022 R10 2.67227 -0.07493 0.00000 -0.00778 -0.00768 2.66459 R11 2.06559 -0.00975 0.00000 -0.00516 -0.00516 2.06043 R12 2.06233 -0.00949 0.00000 -0.00472 -0.00472 2.05761 R13 2.66307 0.00309 0.00000 -0.03133 -0.03133 2.63174 R14 2.05899 -0.00994 0.00000 -0.00615 -0.00615 2.05284 R15 2.05860 -0.01699 0.00000 -0.01456 -0.01456 2.04404 R16 2.05915 -0.01146 0.00000 -0.00947 -0.00947 2.04968 A1 1.71281 0.01082 0.00000 0.02421 0.02471 1.73752 A2 2.08984 -0.00181 0.00000 0.00456 0.00443 2.09427 A3 2.08415 -0.00972 0.00000 -0.00723 -0.00694 2.07720 A4 1.85984 0.00270 0.00000 -0.01834 -0.01857 1.84127 A5 1.53846 0.01125 0.00000 -0.01838 -0.01854 1.51992 A6 2.01642 -0.00009 0.00000 0.00716 0.00693 2.02335 A7 2.16878 -0.01322 0.00000 -0.01540 -0.01600 2.15278 A8 2.04837 0.00653 0.00000 0.01376 0.01265 2.06102 A9 2.06325 0.00836 0.00000 0.00723 0.00613 2.06938 A10 1.49462 0.01437 0.00000 0.08267 0.08306 1.57768 A11 2.06881 -0.00380 0.00000 -0.02155 -0.02213 2.04668 A12 2.03977 0.00090 0.00000 -0.00966 -0.00819 2.03158 A13 1.95407 -0.00823 0.00000 -0.00790 -0.00807 1.94600 A14 2.01933 -0.02446 0.00000 -0.05610 -0.05645 1.96288 A15 1.86996 0.01570 0.00000 0.01444 0.01353 1.88349 A16 1.59611 0.00896 0.00000 0.09041 0.09114 1.68725 A17 1.99564 -0.02517 0.00000 -0.06402 -0.06460 1.93104 A18 1.91892 -0.00725 0.00000 -0.00805 -0.00830 1.91062 A19 2.01975 0.00611 0.00000 -0.00733 -0.00573 2.01402 A20 2.05105 -0.00207 0.00000 -0.02443 -0.02514 2.02591 A21 1.87247 0.01410 0.00000 0.01369 0.01270 1.88517 A22 2.18533 -0.01797 0.00000 -0.02387 -0.02481 2.16052 A23 2.05605 0.01117 0.00000 0.01156 0.01087 2.06692 A24 2.03917 0.00830 0.00000 0.01725 0.01657 2.05573 A25 1.72991 0.00974 0.00000 0.02859 0.02908 1.75899 A26 1.36987 0.02338 0.00000 -0.01626 -0.01624 1.35363 A27 1.99791 -0.00696 0.00000 -0.01901 -0.01941 1.97850 A28 2.11673 -0.00719 0.00000 -0.00679 -0.00674 2.10999 A29 2.07589 -0.00219 0.00000 0.00212 0.00225 2.07813 A30 2.00132 -0.00261 0.00000 0.00547 0.00524 2.00656 D1 1.59334 -0.02265 0.00000 -0.11871 -0.11885 1.47449 D2 -1.63005 0.00209 0.00000 -0.03640 -0.03644 -1.66649 D3 -2.69298 -0.01262 0.00000 -0.12252 -0.12249 -2.81547 D4 0.36681 0.01212 0.00000 -0.04021 -0.04009 0.32673 D5 -0.02058 -0.04025 0.00000 -0.10999 -0.11010 -0.13068 D6 3.03921 -0.01551 0.00000 -0.02768 -0.02769 3.01152 D7 -0.04634 0.00251 0.00000 -0.00524 -0.00552 -0.05187 D8 -2.14533 0.00969 0.00000 0.00686 0.00687 -2.13846 D9 2.18239 0.00276 0.00000 0.00682 0.00655 2.18894 D10 -2.21794 -0.00146 0.00000 -0.01448 -0.01453 -2.23247 D11 1.96626 0.00572 0.00000 -0.00238 -0.00213 1.96413 D12 0.01079 -0.00121 0.00000 -0.00242 -0.00245 0.00834 D13 2.03852 -0.00521 0.00000 -0.01418 -0.01446 2.02406 D14 -0.06046 0.00197 0.00000 -0.00208 -0.00206 -0.06252 D15 -2.01593 -0.00496 0.00000 -0.00212 -0.00238 -2.01831 D16 -1.44724 0.02049 0.00000 0.08790 0.08733 -1.35992 D17 2.86950 0.02248 0.00000 0.05400 0.05412 2.92361 D18 0.58905 0.00051 0.00000 0.06637 0.06636 0.65541 D19 1.77680 -0.00435 0.00000 0.00466 0.00427 1.78107 D20 -0.18965 -0.00237 0.00000 -0.02924 -0.02894 -0.21859 D21 -2.47009 -0.02433 0.00000 -0.01686 -0.01670 -2.48679 D22 -0.00278 -0.00048 0.00000 -0.00041 -0.00019 -0.00297 D23 2.07779 0.00412 0.00000 0.02138 0.01995 2.09774 D24 -2.09814 -0.00037 0.00000 -0.01108 -0.01170 -2.10983 D25 2.07527 0.00029 0.00000 0.00971 0.01051 2.08579 D26 -2.12735 0.00488 0.00000 0.03150 0.03065 -2.09669 D27 -0.02009 0.00039 0.00000 -0.00096 -0.00099 -0.02108 D28 -2.05869 -0.00463 0.00000 -0.02183 -0.02031 -2.07901 D29 0.02187 -0.00004 0.00000 -0.00004 -0.00017 0.02170 D30 2.12913 -0.00453 0.00000 -0.03250 -0.03182 2.09731 D31 1.35942 -0.01750 0.00000 -0.09410 -0.09354 1.26588 D32 -1.86300 0.00595 0.00000 -0.01779 -0.01744 -1.88044 D33 -0.70051 0.00460 0.00000 -0.06921 -0.06938 -0.76990 D34 2.36026 0.02805 0.00000 0.00710 0.00672 2.36698 D35 -2.94368 -0.02121 0.00000 -0.05726 -0.05738 -3.00106 D36 0.11709 0.00224 0.00000 0.01905 0.01872 0.13582 D37 -1.39785 0.01386 0.00000 0.12426 0.12417 -1.27369 D38 0.03347 0.04648 0.00000 0.12156 0.12152 0.15499 D39 2.71029 0.01641 0.00000 0.12499 0.12475 2.83504 D40 1.82386 -0.00952 0.00000 0.04883 0.04874 1.87260 D41 -3.02800 0.02310 0.00000 0.04613 0.04609 -2.98191 D42 -0.35119 -0.00697 0.00000 0.04956 0.04932 -0.30186 Item Value Threshold Converged? Maximum Force 0.085434 0.000450 NO RMS Force 0.020918 0.000300 NO Maximum Displacement 0.248154 0.001800 NO RMS Displacement 0.061542 0.001200 NO Predicted change in Energy=-4.031311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711018 0.638459 0.997237 2 6 0 -0.059620 -0.503194 0.820993 3 6 0 0.418740 -1.672791 0.191671 4 6 0 0.151752 -0.707539 -1.840176 5 6 0 -0.347149 0.525252 -1.371621 6 6 0 0.434758 1.485161 -0.733903 7 1 0 0.420115 1.380867 1.732722 8 1 0 -1.081985 -0.491439 1.186827 9 1 0 -1.400750 0.745854 -1.517714 10 1 0 1.511070 1.386294 -0.691931 11 1 0 0.065249 2.502319 -0.661086 12 1 0 1.764633 0.604113 0.750385 13 1 0 -0.185107 -2.573526 0.287907 14 1 0 1.456137 -1.941478 0.392159 15 1 0 1.103708 -0.656009 -2.369283 16 1 0 -0.534125 -1.305109 -2.438556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388638 0.000000 3 C 2.465003 1.411678 0.000000 4 C 3.189890 2.677360 2.265259 0.000000 5 C 2.596926 2.438838 2.803902 1.410042 0.000000 6 C 1.946810 2.572093 3.290836 2.472218 1.392655 7 H 1.084773 2.147342 3.420478 4.147174 3.310244 8 H 2.127786 1.085911 2.153626 3.275905 2.849439 9 H 3.285738 2.971246 3.475973 2.150952 1.086316 10 H 2.013115 2.885511 3.366295 2.747790 2.157858 11 H 2.577019 3.353395 4.275944 3.420661 2.140964 12 H 1.082691 2.135184 2.703309 3.321569 2.994788 13 H 3.409257 2.141543 1.088676 2.850284 3.518909 14 H 2.752707 2.133091 1.090220 2.864846 3.528104 15 H 3.628128 3.399198 2.839280 1.090335 2.120305 16 H 4.139144 3.390116 2.821567 1.088842 2.126859 6 7 8 9 10 6 C 0.000000 7 H 2.468872 0.000000 8 H 3.145896 2.461673 0.000000 9 H 2.128385 3.779434 2.991161 0.000000 10 H 1.081658 2.658789 3.712082 3.093667 0.000000 11 H 1.084643 2.667190 3.700475 2.442976 1.826708 12 H 2.178973 1.837407 3.081225 3.896667 1.660235 13 H 4.230989 4.253353 2.438756 3.969426 4.417836 14 H 3.748744 3.729400 3.029219 4.362472 3.500334 15 H 2.776071 4.630616 4.177350 2.993777 2.674033 16 H 3.410305 5.052188 3.755744 2.409447 3.804888 11 12 13 14 15 11 H 0.000000 12 H 2.912618 0.000000 13 H 5.169862 3.756695 0.000000 14 H 4.774015 2.589117 1.761827 0.000000 15 H 3.737829 3.428856 3.521161 3.066300 0.000000 16 H 4.244426 4.370213 3.027260 3.518388 1.763130 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 -0.345424 -1.507986 -0.188663 2 6 0 -1.060720 -0.518748 0.473207 3 6 0 -1.601592 0.612883 -0.174638 4 6 0 0.445216 1.582162 -0.224352 5 6 0 1.137815 0.535461 0.418256 6 6 0 1.420747 -0.689047 -0.181759 7 1 0 -0.215022 -2.482106 0.270486 8 1 0 -1.208911 -0.624470 1.543752 9 1 0 1.476193 0.689412 1.438982 10 1 0 1.240469 -0.845375 -1.236769 11 1 0 2.187142 -1.323179 0.250637 12 1 0 -0.292002 -1.483204 -1.269752 13 1 0 -2.314691 1.215068 0.385788 14 1 0 -2.010269 0.451115 -1.172332 15 1 0 0.750372 1.783320 -1.251604 16 1 0 0.410464 2.531068 0.308513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193248 3.9993673 2.4583520 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 229.8300595605 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= 6.55D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967886 -0.002013 -0.001913 0.251375 Ang= -29.12 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=4724495. 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) = -231.529849303 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007201045 -0.002827957 0.008978240 2 6 0.031508835 -0.064284470 0.062502976 3 6 -0.012790187 0.022339834 0.048441217 4 6 -0.020656211 0.045428892 -0.024623476 5 6 0.012445644 0.006044311 -0.082569203 6 6 0.002633554 -0.003170942 -0.006153155 7 1 0.000217406 -0.004166246 -0.007741921 8 1 0.003477530 0.004875022 -0.014402599 9 1 0.004891939 -0.006731519 0.013313114 10 1 -0.009559042 0.012443474 -0.036561840 11 1 -0.000204697 -0.009141396 0.008856966 12 1 -0.005652688 -0.012484611 0.024903119 13 1 -0.004710275 0.011253635 -0.014526570 14 1 -0.000849416 0.013567243 -0.023876924 15 1 0.006202064 -0.010635578 0.027467034 16 1 0.000246588 -0.002509693 0.015993021 ------------------------------------------------------------------- Cartesian Forces: Max 0.082569203 RMS 0.024042224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063028075 RMS 0.014067978 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 --- -0.08209 0.00657 0.01481 0.01833 0.01995 Eigenvalues --- 0.03440 0.04176 0.05214 0.05489 0.05550 Eigenvalues --- 0.05695 0.06356 0.06583 0.06859 0.07469 Eigenvalues --- 0.07614 0.07816 0.07982 0.08235 0.09290 Eigenvalues --- 0.10287 0.11692 0.14242 0.14707 0.16000 Eigenvalues --- 0.16037 0.18634 0.21626 0.34330 0.34342 Eigenvalues --- 0.34431 0.34437 0.34441 0.34448 0.34532 Eigenvalues --- 0.34536 0.34597 0.34598 0.37675 0.40006 Eigenvalues --- 0.41282 0.441771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A26 D40 D37 D4 1 0.68076 0.21067 -0.20499 -0.19908 0.18303 D42 D3 D39 D34 D33 1 -0.17732 0.17548 -0.17140 0.16932 0.16344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05836 0.05836 0.02616 -0.08209 2 R2 -0.10220 -0.10220 0.00038 0.00657 3 R3 0.00129 0.00129 -0.00117 0.01481 4 R4 -0.00119 -0.00119 -0.00056 0.01833 5 R5 -0.07725 -0.07725 0.01101 0.01995 6 R6 -0.00296 -0.00296 -0.00302 0.03440 7 R7 0.68076 0.68076 -0.00655 0.04176 8 R8 -0.00661 -0.00661 0.00788 0.05214 9 R9 -0.00672 -0.00672 -0.00006 0.05489 10 R10 -0.07684 -0.07684 0.00270 0.05550 11 R11 -0.00667 -0.00667 0.01096 0.05695 12 R12 -0.00653 -0.00653 -0.00144 0.06356 13 R13 0.06012 0.06012 -0.01127 0.06583 14 R14 -0.00276 -0.00276 -0.00012 0.06859 15 R15 -0.00170 -0.00170 0.00426 0.07469 16 R16 0.00122 0.00122 -0.00997 0.07614 17 A1 0.01007 0.01007 -0.01116 0.07816 18 A2 -0.02672 -0.02672 -0.00603 0.07982 19 A3 -0.03307 -0.03307 -0.00249 0.08235 20 A4 0.03761 0.03761 -0.00202 0.09290 21 A5 0.15023 0.15023 -0.01466 0.10287 22 A6 -0.02591 -0.02591 -0.01002 0.11692 23 A7 -0.00958 -0.00958 0.02811 0.14242 24 A8 -0.00918 -0.00918 0.02104 0.14707 25 A9 0.01876 0.01876 0.00016 0.16000 26 A10 -0.11121 -0.11121 0.00539 0.16037 27 A11 0.04768 0.04768 0.00117 0.18634 28 A12 0.03749 0.03749 -0.01149 0.21626 29 A13 -0.02986 -0.02986 -0.00686 0.34330 30 A14 0.00461 0.00461 -0.00012 0.34342 31 A15 0.02627 0.02627 -0.00515 0.34431 32 A16 -0.15897 -0.15897 -0.00136 0.34437 33 A17 0.01586 0.01586 0.00009 0.34441 34 A18 -0.01808 -0.01808 -0.00529 0.34448 35 A19 0.05218 0.05218 -0.00450 0.34532 36 A20 0.06138 0.06138 -0.00058 0.34536 37 A21 0.02571 0.02571 -0.00441 0.34597 38 A22 -0.00797 -0.00797 -0.00146 0.34598 39 A23 0.01833 0.01833 0.00459 0.37675 40 A24 -0.01033 -0.01033 -0.00487 0.40006 41 A25 0.00405 0.00405 0.00580 0.41282 42 A26 0.21067 0.21067 -0.03829 0.44177 43 A27 -0.01015 -0.01015 0.000001000.00000 44 A28 -0.03004 -0.03004 0.000001000.00000 45 A29 -0.02890 -0.02890 0.000001000.00000 46 A30 -0.02698 -0.02698 0.000001000.00000 47 D1 0.13368 0.13368 0.000001000.00000 48 D2 0.14124 0.14124 0.000001000.00000 49 D3 0.17548 0.17548 0.000001000.00000 50 D4 0.18303 0.18303 0.000001000.00000 51 D5 -0.03986 -0.03986 0.000001000.00000 52 D6 -0.03230 -0.03230 0.000001000.00000 53 D7 0.02220 0.02220 0.000001000.00000 54 D8 0.03391 0.03391 0.000001000.00000 55 D9 -0.01663 -0.01663 0.000001000.00000 56 D10 0.03231 0.03231 0.000001000.00000 57 D11 0.04402 0.04402 0.000001000.00000 58 D12 -0.00652 -0.00652 0.000001000.00000 59 D13 0.01366 0.01366 0.000001000.00000 60 D14 0.02537 0.02537 0.000001000.00000 61 D15 -0.02517 -0.02517 0.000001000.00000 62 D16 -0.07240 -0.07240 0.000001000.00000 63 D17 0.01375 0.01375 0.000001000.00000 64 D18 -0.11949 -0.11949 0.000001000.00000 65 D19 -0.07999 -0.07999 0.000001000.00000 66 D20 0.00615 0.00615 0.000001000.00000 67 D21 -0.12709 -0.12709 0.000001000.00000 68 D22 -0.00121 -0.00121 0.000001000.00000 69 D23 -0.01708 -0.01708 0.000001000.00000 70 D24 0.01298 0.01298 0.000001000.00000 71 D25 -0.00657 -0.00657 0.000001000.00000 72 D26 -0.02243 -0.02243 0.000001000.00000 73 D27 0.00763 0.00763 0.000001000.00000 74 D28 0.00914 0.00914 0.000001000.00000 75 D29 -0.00673 -0.00673 0.000001000.00000 76 D30 0.02333 0.02333 0.000001000.00000 77 D31 0.10745 0.10745 0.000001000.00000 78 D32 0.11333 0.11333 0.000001000.00000 79 D33 0.16344 0.16344 0.000001000.00000 80 D34 0.16932 0.16932 0.000001000.00000 81 D35 0.01349 0.01349 0.000001000.00000 82 D36 0.01937 0.01937 0.000001000.00000 83 D37 -0.19908 -0.19908 0.000001000.00000 84 D38 0.04658 0.04658 0.000001000.00000 85 D39 -0.17140 -0.17140 0.000001000.00000 86 D40 -0.20499 -0.20499 0.000001000.00000 87 D41 0.04066 0.04066 0.000001000.00000 88 D42 -0.17732 -0.17732 0.000001000.00000 RFO step: Lambda0=7.625938991D-03 Lambda=-2.43802742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.05482303 RMS(Int)= 0.00170659 Iteration 2 RMS(Cart)= 0.00185965 RMS(Int)= 0.00067324 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00067324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00997 0.00000 -0.03330 -0.03317 2.59098 R2 3.67894 0.06303 0.00000 0.15480 0.15508 3.83402 R3 2.04992 -0.00816 0.00000 -0.00830 -0.00830 2.04162 R4 2.04599 -0.01078 0.00000 -0.00882 -0.00882 2.03717 R5 2.66768 -0.04701 0.00000 0.00471 0.00487 2.67256 R6 2.05207 -0.00807 0.00000 -0.00760 -0.00760 2.04447 R7 4.28072 0.02635 0.00000 -0.18709 -0.18737 4.09335 R8 2.05730 -0.00798 0.00000 -0.00690 -0.00690 2.05040 R9 2.06022 -0.00854 0.00000 -0.00802 -0.00802 2.05219 R10 2.66459 -0.03901 0.00000 0.00854 0.00830 2.67290 R11 2.06043 -0.00842 0.00000 -0.00796 -0.00796 2.05247 R12 2.05761 -0.00757 0.00000 -0.00623 -0.00623 2.05139 R13 2.63174 -0.00645 0.00000 -0.03398 -0.03402 2.59772 R14 2.05284 -0.00790 0.00000 -0.00804 -0.00804 2.04480 R15 2.04404 -0.01207 0.00000 -0.00971 -0.00971 2.03433 R16 2.04968 -0.00791 0.00000 -0.00742 -0.00742 2.04226 A1 1.73752 0.00411 0.00000 0.00577 0.00613 1.74365 A2 2.09427 0.00011 0.00000 0.00900 0.00904 2.10331 A3 2.07720 -0.00599 0.00000 -0.00267 -0.00277 2.07443 A4 1.84127 0.00192 0.00000 -0.01378 -0.01410 1.82717 A5 1.51992 0.00816 0.00000 -0.01064 -0.01060 1.50932 A6 2.02335 -0.00061 0.00000 0.00118 0.00104 2.02439 A7 2.15278 -0.01307 0.00000 -0.01306 -0.01415 2.13863 A8 2.06102 0.00618 0.00000 0.01198 0.01094 2.07196 A9 2.06938 0.00688 0.00000 0.00104 0.00007 2.06945 A10 1.57768 0.01612 0.00000 0.07741 0.07807 1.65575 A11 2.04668 -0.00279 0.00000 -0.00575 -0.00501 2.04167 A12 2.03158 0.00115 0.00000 0.00275 0.00471 2.03629 A13 1.94600 -0.01114 0.00000 -0.03587 -0.03680 1.90920 A14 1.96288 -0.02083 0.00000 -0.07497 -0.07615 1.88673 A15 1.88349 0.01326 0.00000 0.02820 0.02583 1.90932 A16 1.68725 0.00799 0.00000 0.06265 0.06251 1.74976 A17 1.93104 -0.02024 0.00000 -0.07569 -0.07626 1.85478 A18 1.91062 -0.00850 0.00000 -0.02681 -0.02730 1.88332 A19 2.01402 0.00613 0.00000 0.00811 0.00974 2.02376 A20 2.02591 -0.00014 0.00000 -0.00356 -0.00309 2.02282 A21 1.88517 0.01075 0.00000 0.02634 0.02441 1.90958 A22 2.16052 -0.01469 0.00000 -0.01514 -0.01595 2.14457 A23 2.06692 0.00806 0.00000 0.00268 0.00190 2.06882 A24 2.05573 0.00669 0.00000 0.01275 0.01193 2.06767 A25 1.75899 0.00578 0.00000 0.01104 0.01119 1.77018 A26 1.35363 0.01769 0.00000 0.00839 0.00850 1.36213 A27 1.97850 -0.00722 0.00000 -0.02703 -0.02705 1.95145 A28 2.10999 -0.00604 0.00000 -0.01208 -0.01205 2.09794 A29 2.07813 0.00066 0.00000 0.00915 0.00907 2.08720 A30 2.00656 -0.00217 0.00000 0.00470 0.00477 2.01133 D1 1.47449 -0.01826 0.00000 -0.10060 -0.10043 1.37407 D2 -1.66649 0.00015 0.00000 -0.01507 -0.01472 -1.68121 D3 -2.81547 -0.01292 0.00000 -0.10956 -0.10950 -2.92497 D4 0.32673 0.00549 0.00000 -0.02403 -0.02379 0.30294 D5 -0.13068 -0.02889 0.00000 -0.09100 -0.09105 -0.22174 D6 3.01152 -0.01048 0.00000 -0.00548 -0.00534 3.00617 D7 -0.05187 0.00091 0.00000 -0.00070 -0.00047 -0.05234 D8 -2.13846 0.00630 0.00000 0.01254 0.01258 -2.12588 D9 2.18894 0.00156 0.00000 0.00255 0.00264 2.19158 D10 -2.23247 -0.00186 0.00000 -0.00784 -0.00763 -2.24010 D11 1.96413 0.00354 0.00000 0.00540 0.00542 1.96954 D12 0.00834 -0.00121 0.00000 -0.00459 -0.00452 0.00382 D13 2.02406 -0.00369 0.00000 -0.00495 -0.00485 2.01922 D14 -0.06252 0.00171 0.00000 0.00829 0.00821 -0.05432 D15 -2.01831 -0.00304 0.00000 -0.00170 -0.00173 -2.02004 D16 -1.35992 0.01230 0.00000 0.05965 0.05958 -1.30034 D17 2.92361 0.01661 0.00000 0.05822 0.05805 2.98166 D18 0.65541 -0.00231 0.00000 0.01746 0.01756 0.67297 D19 1.78107 -0.00619 0.00000 -0.02626 -0.02601 1.75505 D20 -0.21859 -0.00188 0.00000 -0.02769 -0.02754 -0.24613 D21 -2.48679 -0.02080 0.00000 -0.06844 -0.06803 -2.55482 D22 -0.00297 -0.00024 0.00000 0.00058 0.00049 -0.00247 D23 2.09774 0.00348 0.00000 0.01439 0.01286 2.11060 D24 -2.10983 -0.00098 0.00000 -0.01628 -0.01606 -2.12589 D25 2.08579 0.00148 0.00000 0.02132 0.02081 2.10660 D26 -2.09669 0.00520 0.00000 0.03513 0.03318 -2.06351 D27 -0.02108 0.00074 0.00000 0.00446 0.00426 -0.01682 D28 -2.07901 -0.00426 0.00000 -0.02160 -0.01992 -2.09893 D29 0.02170 -0.00054 0.00000 -0.00779 -0.00755 0.01415 D30 2.09731 -0.00500 0.00000 -0.03846 -0.03647 2.06084 D31 1.26588 -0.00983 0.00000 -0.05231 -0.05232 1.21355 D32 -1.88044 0.00680 0.00000 0.02378 0.02364 -1.85679 D33 -0.76990 0.00681 0.00000 -0.00394 -0.00401 -0.77390 D34 2.36698 0.02344 0.00000 0.07216 0.07196 2.43894 D35 -3.00106 -0.01506 0.00000 -0.04754 -0.04756 -3.04861 D36 0.13582 0.00157 0.00000 0.02856 0.02841 0.16423 D37 -1.27369 0.00977 0.00000 0.07618 0.07633 -1.19736 D38 0.15499 0.03317 0.00000 0.09109 0.09119 0.24618 D39 2.83504 0.01409 0.00000 0.09675 0.09690 2.93194 D40 1.87260 -0.00676 0.00000 0.00056 0.00043 1.87303 D41 -2.98191 0.01663 0.00000 0.01547 0.01530 -2.96662 D42 -0.30186 -0.00245 0.00000 0.02113 0.02100 -0.28086 Item Value Threshold Converged? Maximum Force 0.063028 0.000450 NO RMS Force 0.014068 0.000300 NO Maximum Displacement 0.237283 0.001800 NO RMS Displacement 0.055192 0.001200 NO Predicted change in Energy=-3.151569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707954 0.620025 1.038620 2 6 0 -0.050697 -0.510437 0.876203 3 6 0 0.406254 -1.635422 0.151134 4 6 0 0.152591 -0.716045 -1.793712 5 6 0 -0.345331 0.551082 -1.410188 6 6 0 0.424951 1.493148 -0.770774 7 1 0 0.420150 1.375452 1.755360 8 1 0 -1.066139 -0.513039 1.249502 9 1 0 -1.394267 0.763985 -1.569133 10 1 0 1.495741 1.386681 -0.739573 11 1 0 0.059541 2.505716 -0.675227 12 1 0 1.754834 0.585088 0.783763 13 1 0 -0.197989 -2.534962 0.205898 14 1 0 1.453886 -1.897100 0.266594 15 1 0 1.132463 -0.719779 -2.262214 16 1 0 -0.525497 -1.337161 -2.370622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371085 0.000000 3 C 2.442477 1.414256 0.000000 4 C 3.180506 2.685526 2.166109 0.000000 5 C 2.666613 2.537955 2.789876 1.414435 0.000000 6 C 2.028877 2.636878 3.261627 2.449718 1.374654 7 H 1.080379 2.133352 3.411612 4.128179 3.359500 8 H 2.115588 1.081887 2.152695 3.284458 2.953958 9 H 3.352676 3.067410 3.458085 2.152602 1.082063 10 H 2.090536 2.932790 3.333683 2.708638 2.130140 11 H 2.629362 3.393563 4.236993 3.411659 2.127131 12 H 1.078022 2.113922 2.673865 3.302047 3.037313 13 H 3.386458 2.137687 1.085026 2.725767 3.486705 14 H 2.736486 2.135002 1.085974 2.707974 3.470213 15 H 3.587588 3.360559 2.681423 1.086120 2.127183 16 H 4.120062 3.383900 2.704880 1.085547 2.126113 6 7 8 9 10 6 C 0.000000 7 H 2.528879 0.000000 8 H 3.213977 2.455880 0.000000 9 H 2.116273 3.836438 3.111778 0.000000 10 H 1.076522 2.716931 3.758801 3.070516 0.000000 11 H 1.080717 2.704679 3.752949 2.438495 1.821826 12 H 2.238246 1.830317 3.062791 3.935094 1.740755 13 H 4.191373 4.251384 2.435357 3.932540 4.375148 14 H 3.691696 3.740940 3.038463 4.308509 3.434726 15 H 2.760799 4.586751 4.148342 3.011027 2.624420 16 H 3.387258 5.027549 3.751901 2.410801 3.763648 11 12 13 14 15 11 H 0.000000 12 H 2.948132 0.000000 13 H 5.123587 3.725877 0.000000 14 H 4.713387 2.553291 1.771791 0.000000 15 H 3.751467 3.371646 3.340145 2.807894 0.000000 16 H 4.240795 4.341094 2.860147 3.344607 1.772497 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 -0.597833 -1.451671 -0.189573 2 6 0 -1.171178 -0.393645 0.467490 3 6 0 -1.443177 0.839760 -0.168788 4 6 0 0.624294 1.484578 -0.211192 5 6 0 1.245996 0.378060 0.413092 6 6 0 1.342058 -0.857445 -0.181865 7 1 0 -0.585138 -2.434328 0.259250 8 1 0 -1.350819 -0.477886 1.531028 9 1 0 1.604413 0.491189 1.427784 10 1 0 1.146921 -0.968158 -1.234748 11 1 0 1.990139 -1.607820 0.248110 12 1 0 -0.533141 -1.422789 -1.265265 13 1 0 -2.033972 1.560527 0.386853 14 1 0 -1.802591 0.791366 -1.192418 15 1 0 0.872646 1.641797 -1.256783 16 1 0 0.690571 2.428282 0.321202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4575336 3.9661404 2.4519294 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 229.9241587576 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= 6.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997494 -0.002590 0.000378 0.070705 Ang= -8.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724536. 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) = -231.560220352 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.005556470 -0.014847654 0.021079317 2 6 0.024737705 -0.035259198 0.048558447 3 6 -0.009944968 0.016046470 0.012701141 4 6 -0.010317332 0.014202305 -0.005057894 5 6 0.011555679 0.013473681 -0.052690622 6 6 -0.002770524 0.000470846 -0.024089422 7 1 -0.000912127 -0.000797670 -0.007439995 8 1 0.001983282 0.003777791 -0.009710297 9 1 0.002829476 -0.004548292 0.009736707 10 1 -0.006129434 0.009179031 -0.023516379 11 1 -0.000653171 -0.006532926 0.009014788 12 1 -0.003277280 -0.007067037 0.016857676 13 1 -0.003132740 0.008591962 -0.010234555 14 1 -0.001965727 0.010929674 -0.016437541 15 1 0.002699826 -0.006265394 0.020005132 16 1 0.000853805 -0.001353586 0.011223497 ------------------------------------------------------------------- Cartesian Forces: Max 0.052690622 RMS 0.015833667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056121327 RMS 0.010105789 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04901 0.00630 0.01365 0.01528 0.01848 Eigenvalues --- 0.03519 0.04110 0.05158 0.05452 0.05754 Eigenvalues --- 0.06191 0.06594 0.06764 0.06913 0.07271 Eigenvalues --- 0.07527 0.07661 0.07933 0.08394 0.09208 Eigenvalues --- 0.10522 0.11957 0.13281 0.15072 0.15943 Eigenvalues --- 0.16010 0.18766 0.21906 0.34324 0.34342 Eigenvalues --- 0.34435 0.34437 0.34441 0.34470 0.34528 Eigenvalues --- 0.34536 0.34598 0.34598 0.37912 0.40070 Eigenvalues --- 0.41298 0.443731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A26 D40 D34 D4 1 0.67282 0.23204 -0.21382 0.20216 0.18522 D37 D42 D33 A5 D21 1 -0.18284 -0.17849 0.17003 0.15845 -0.15415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05035 0.05035 0.01052 -0.04901 2 R2 -0.04558 -0.04558 0.00173 0.00630 3 R3 -0.00216 -0.00216 0.01133 0.01365 4 R4 -0.00525 -0.00525 0.01025 0.01528 5 R5 -0.08461 -0.08461 -0.00174 0.01848 6 R6 -0.00638 -0.00638 -0.00418 0.03519 7 R7 0.67282 0.67282 -0.00696 0.04110 8 R8 -0.00998 -0.00998 -0.00441 0.05158 9 R9 -0.01050 -0.01050 0.00008 0.05452 10 R10 -0.08264 -0.08264 0.00441 0.05754 11 R11 -0.01041 -0.01041 -0.01384 0.06191 12 R12 -0.00965 -0.00965 -0.00308 0.06594 13 R13 0.05245 0.05245 0.00778 0.06764 14 R14 -0.00627 -0.00627 0.00499 0.06913 15 R15 -0.00621 -0.00621 0.00690 0.07271 16 R16 -0.00194 -0.00194 -0.00844 0.07527 17 A1 0.01467 0.01467 0.00200 0.07661 18 A2 -0.02505 -0.02505 -0.00002 0.07933 19 A3 -0.03744 -0.03744 -0.00196 0.08394 20 A4 0.03640 0.03640 -0.00071 0.09208 21 A5 0.15845 0.15845 -0.01186 0.10522 22 A6 -0.02462 -0.02462 -0.00884 0.11957 23 A7 -0.01760 -0.01760 0.02397 0.13281 24 A8 -0.00636 -0.00636 0.00378 0.15072 25 A9 0.02122 0.02122 -0.00036 0.15943 26 A10 -0.08713 -0.08713 -0.00259 0.16010 27 A11 0.04715 0.04715 -0.00012 0.18766 28 A12 0.03751 0.03751 -0.00849 0.21906 29 A13 -0.04107 -0.04107 -0.00492 0.34324 30 A14 -0.01918 -0.01918 -0.00004 0.34342 31 A15 0.03092 0.03092 -0.00214 0.34435 32 A16 -0.14519 -0.14519 -0.00044 0.34437 33 A17 -0.00634 -0.00634 -0.00051 0.34441 34 A18 -0.02421 -0.02421 -0.00486 0.34470 35 A19 0.05305 0.05305 -0.00255 0.34528 36 A20 0.06198 0.06198 -0.00013 0.34536 37 A21 0.03045 0.03045 -0.00183 0.34598 38 A22 -0.01619 -0.01619 -0.00218 0.34598 39 A23 0.02165 0.02165 0.00321 0.37912 40 A24 -0.00737 -0.00737 -0.00274 0.40070 41 A25 0.01078 0.01078 0.00128 0.41298 42 A26 0.23204 0.23204 -0.02208 0.44373 43 A27 -0.02017 -0.02017 0.000001000.00000 44 A28 -0.03975 -0.03975 0.000001000.00000 45 A29 -0.02884 -0.02884 0.000001000.00000 46 A30 -0.02404 -0.02404 0.000001000.00000 47 D1 0.10412 0.10412 0.000001000.00000 48 D2 0.14060 0.14060 0.000001000.00000 49 D3 0.14875 0.14875 0.000001000.00000 50 D4 0.18522 0.18522 0.000001000.00000 51 D5 -0.08034 -0.08034 0.000001000.00000 52 D6 -0.04387 -0.04387 0.000001000.00000 53 D7 0.02475 0.02475 0.000001000.00000 54 D8 0.04055 0.04055 0.000001000.00000 55 D9 -0.01489 -0.01489 0.000001000.00000 56 D10 0.03142 0.03142 0.000001000.00000 57 D11 0.04723 0.04723 0.000001000.00000 58 D12 -0.00822 -0.00822 0.000001000.00000 59 D13 0.01331 0.01331 0.000001000.00000 60 D14 0.02911 0.02911 0.000001000.00000 61 D15 -0.02633 -0.02633 0.000001000.00000 62 D16 -0.05495 -0.05495 0.000001000.00000 63 D17 0.02984 0.02984 0.000001000.00000 64 D18 -0.11643 -0.11643 0.000001000.00000 65 D19 -0.09267 -0.09267 0.000001000.00000 66 D20 -0.00788 -0.00788 0.000001000.00000 67 D21 -0.15415 -0.15415 0.000001000.00000 68 D22 -0.00160 -0.00160 0.000001000.00000 69 D23 -0.01039 -0.01039 0.000001000.00000 70 D24 0.00973 0.00973 0.000001000.00000 71 D25 -0.00238 -0.00238 0.000001000.00000 72 D26 -0.01118 -0.01118 0.000001000.00000 73 D27 0.00895 0.00895 0.000001000.00000 74 D28 0.00024 0.00024 0.000001000.00000 75 D29 -0.00856 -0.00856 0.000001000.00000 76 D30 0.01157 0.01157 0.000001000.00000 77 D31 0.09553 0.09553 0.000001000.00000 78 D32 0.12765 0.12765 0.000001000.00000 79 D33 0.17003 0.17003 0.000001000.00000 80 D34 0.20216 0.20216 0.000001000.00000 81 D35 0.00262 0.00262 0.000001000.00000 82 D36 0.03475 0.03475 0.000001000.00000 83 D37 -0.18284 -0.18284 0.000001000.00000 84 D38 0.08823 0.08823 0.000001000.00000 85 D39 -0.14751 -0.14751 0.000001000.00000 86 D40 -0.21382 -0.21382 0.000001000.00000 87 D41 0.05725 0.05725 0.000001000.00000 88 D42 -0.17849 -0.17849 0.000001000.00000 RFO step: Lambda0=2.163225270D-03 Lambda=-2.04012788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.05068457 RMS(Int)= 0.00135858 Iteration 2 RMS(Cart)= 0.00152181 RMS(Int)= 0.00059535 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00059535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59098 -0.01164 0.00000 -0.02907 -0.02900 2.56198 R2 3.83402 0.05612 0.00000 0.16344 0.16379 3.99781 R3 2.04162 -0.00525 0.00000 -0.00434 -0.00434 2.03728 R4 2.03717 -0.00694 0.00000 -0.00384 -0.00384 2.03333 R5 2.67256 -0.02304 0.00000 0.02415 0.02440 2.69696 R6 2.04447 -0.00522 0.00000 -0.00436 -0.00436 2.04011 R7 4.09335 0.00159 0.00000 -0.19856 -0.19890 3.89445 R8 2.05040 -0.00590 0.00000 -0.00529 -0.00529 2.04511 R9 2.05219 -0.00628 0.00000 -0.00592 -0.00592 2.04627 R10 2.67290 -0.01788 0.00000 0.02278 0.02240 2.69530 R11 2.05247 -0.00617 0.00000 -0.00589 -0.00589 2.04658 R12 2.05139 -0.00572 0.00000 -0.00529 -0.00529 2.04610 R13 2.59772 -0.00892 0.00000 -0.03113 -0.03110 2.56662 R14 2.04480 -0.00507 0.00000 -0.00447 -0.00447 2.04034 R15 2.03433 -0.00769 0.00000 -0.00337 -0.00337 2.03096 R16 2.04226 -0.00510 0.00000 -0.00402 -0.00402 2.03824 A1 1.74365 0.00054 0.00000 -0.00453 -0.00424 1.73941 A2 2.10331 0.00071 0.00000 0.00690 0.00700 2.11031 A3 2.07443 -0.00294 0.00000 0.00506 0.00479 2.07922 A4 1.82717 0.00184 0.00000 -0.00643 -0.00688 1.82029 A5 1.50932 0.00427 0.00000 -0.00919 -0.00890 1.50043 A6 2.02439 -0.00069 0.00000 -0.00365 -0.00376 2.02063 A7 2.13863 -0.01057 0.00000 -0.00740 -0.00875 2.12988 A8 2.07196 0.00524 0.00000 0.00829 0.00695 2.07891 A9 2.06945 0.00430 0.00000 -0.00774 -0.00880 2.06065 A10 1.65575 0.01617 0.00000 0.07341 0.07406 1.72981 A11 2.04167 -0.00211 0.00000 -0.00082 -0.00015 2.04152 A12 2.03629 0.00009 0.00000 -0.00291 -0.00146 2.03483 A13 1.90920 -0.01089 0.00000 -0.03960 -0.04027 1.86893 A14 1.88673 -0.01588 0.00000 -0.06311 -0.06409 1.82264 A15 1.90932 0.00938 0.00000 0.02387 0.02191 1.93123 A16 1.74976 0.00795 0.00000 0.04909 0.04864 1.79840 A17 1.85478 -0.01431 0.00000 -0.05769 -0.05786 1.79692 A18 1.88332 -0.00780 0.00000 -0.02747 -0.02765 1.85567 A19 2.02376 0.00368 0.00000 0.00023 0.00116 2.02492 A20 2.02282 0.00021 0.00000 0.00344 0.00393 2.02675 A21 1.90958 0.00703 0.00000 0.02285 0.02151 1.93109 A22 2.14457 -0.01074 0.00000 -0.00815 -0.00915 2.13542 A23 2.06882 0.00471 0.00000 -0.00647 -0.00747 2.06135 A24 2.06767 0.00528 0.00000 0.00952 0.00840 2.07607 A25 1.77018 0.00263 0.00000 -0.00311 -0.00301 1.76717 A26 1.36213 0.01133 0.00000 0.01291 0.01294 1.37507 A27 1.95145 -0.00556 0.00000 -0.02323 -0.02324 1.92821 A28 2.09794 -0.00397 0.00000 -0.00492 -0.00474 2.09321 A29 2.08720 0.00169 0.00000 0.00819 0.00782 2.09502 A30 2.01133 -0.00162 0.00000 0.00257 0.00267 2.01400 D1 1.37407 -0.01570 0.00000 -0.09187 -0.09144 1.28263 D2 -1.68121 -0.00172 0.00000 0.00243 0.00313 -1.67807 D3 -2.92497 -0.01270 0.00000 -0.10004 -0.09995 -3.02493 D4 0.30294 0.00128 0.00000 -0.00573 -0.00538 0.29756 D5 -0.22174 -0.02038 0.00000 -0.07967 -0.07965 -0.30138 D6 3.00617 -0.00640 0.00000 0.01464 0.01493 3.02110 D7 -0.05234 0.00024 0.00000 0.00727 0.00758 -0.04476 D8 -2.12588 0.00337 0.00000 0.01046 0.01057 -2.11531 D9 2.19158 0.00086 0.00000 0.00177 0.00201 2.19359 D10 -2.24010 -0.00153 0.00000 0.00421 0.00442 -2.23568 D11 1.96954 0.00161 0.00000 0.00739 0.00741 1.97696 D12 0.00382 -0.00091 0.00000 -0.00129 -0.00115 0.00267 D13 2.01922 -0.00204 0.00000 0.01078 0.01094 2.03015 D14 -0.05432 0.00110 0.00000 0.01396 0.01392 -0.04040 D15 -2.02004 -0.00142 0.00000 0.00527 0.00536 -2.01468 D16 -1.30034 0.00773 0.00000 0.04371 0.04394 -1.25640 D17 2.98166 0.01146 0.00000 0.04628 0.04594 3.02760 D18 0.67297 -0.00125 0.00000 0.01233 0.01235 0.68532 D19 1.75505 -0.00618 0.00000 -0.04971 -0.04894 1.70612 D20 -0.24613 -0.00245 0.00000 -0.04715 -0.04694 -0.29307 D21 -2.55482 -0.01516 0.00000 -0.08109 -0.08053 -2.63535 D22 -0.00247 -0.00021 0.00000 0.00099 0.00095 -0.00152 D23 2.11060 0.00191 0.00000 0.00099 0.00007 2.11067 D24 -2.12589 -0.00113 0.00000 -0.01570 -0.01541 -2.14130 D25 2.10660 0.00154 0.00000 0.02165 0.02105 2.12765 D26 -2.06351 0.00366 0.00000 0.02166 0.02017 -2.04334 D27 -0.01682 0.00062 0.00000 0.00497 0.00469 -0.01213 D28 -2.09893 -0.00264 0.00000 -0.00903 -0.00776 -2.10669 D29 0.01415 -0.00052 0.00000 -0.00902 -0.00865 0.00550 D30 2.06084 -0.00356 0.00000 -0.02572 -0.02413 2.03671 D31 1.21355 -0.00597 0.00000 -0.02824 -0.02835 1.18521 D32 -1.85679 0.00624 0.00000 0.05660 0.05618 -1.80061 D33 -0.77390 0.00463 0.00000 0.01005 0.01021 -0.76369 D34 2.43894 0.01683 0.00000 0.09489 0.09474 2.53368 D35 -3.04861 -0.01021 0.00000 -0.02877 -0.02866 -3.07727 D36 0.16423 0.00199 0.00000 0.05607 0.05587 0.22010 D37 -1.19736 0.00847 0.00000 0.04891 0.04904 -1.14832 D38 0.24618 0.02263 0.00000 0.06156 0.06178 0.30796 D39 2.93194 0.01254 0.00000 0.07670 0.07699 3.00893 D40 1.87303 -0.00375 0.00000 -0.03651 -0.03680 1.83623 D41 -2.96662 0.01041 0.00000 -0.02386 -0.02406 -2.99068 D42 -0.28086 0.00033 0.00000 -0.00871 -0.00884 -0.28970 Item Value Threshold Converged? Maximum Force 0.056121 0.000450 NO RMS Force 0.010106 0.000300 NO Maximum Displacement 0.220245 0.001800 NO RMS Displacement 0.050926 0.001200 NO Predicted change in Energy=-2.632577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706794 0.605232 1.083698 2 6 0 -0.040820 -0.513777 0.919618 3 6 0 0.393063 -1.601093 0.103342 4 6 0 0.154167 -0.733061 -1.750457 5 6 0 -0.338781 0.567772 -1.435599 6 6 0 0.423610 1.502398 -0.811152 7 1 0 0.414039 1.368815 1.786191 8 1 0 -1.059342 -0.522135 1.277442 9 1 0 -1.392468 0.759372 -1.572647 10 1 0 1.492690 1.394572 -0.788621 11 1 0 0.058024 2.511059 -0.700238 12 1 0 1.752197 0.578549 0.830362 13 1 0 -0.214169 -2.496823 0.115571 14 1 0 1.445307 -1.852376 0.150045 15 1 0 1.152398 -0.774514 -2.168443 16 1 0 -0.518265 -1.376756 -2.303482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355740 0.000000 3 C 2.434625 1.427170 0.000000 4 C 3.182587 2.686150 2.060855 0.000000 5 C 2.727909 2.608750 2.758244 1.426289 0.000000 6 C 2.115551 2.697447 3.235566 2.439707 1.358197 7 H 1.078082 2.121792 3.413616 4.122292 3.404164 8 H 2.104218 1.079581 2.156882 3.268832 3.011261 9 H 3.389223 3.107933 3.401302 2.156630 1.079699 10 H 2.178593 2.985218 3.313425 2.691393 2.111034 11 H 2.689890 3.432687 4.203307 3.411235 2.115319 12 H 1.075992 2.101441 2.669577 3.306758 3.083323 13 H 3.377602 2.146861 1.082226 2.593952 3.437063 14 H 2.730742 2.143050 1.082840 2.555742 3.399170 15 H 3.560714 3.320824 2.533936 1.083004 2.135979 16 H 4.111209 3.370617 2.583341 1.082748 2.136966 6 7 8 9 10 6 C 0.000000 7 H 2.600793 0.000000 8 H 3.264982 2.450586 0.000000 9 H 2.104781 3.862212 3.142649 0.000000 10 H 1.074740 2.791739 3.802006 3.056520 0.000000 11 H 1.078589 2.759310 3.789458 2.435864 1.820061 12 H 2.305039 1.824499 3.052236 3.961826 1.831486 13 H 4.154437 4.257790 2.442060 3.852438 4.344408 14 H 3.636244 3.757201 3.051857 4.223963 3.380238 15 H 2.749127 4.558307 4.102391 3.030532 2.593191 16 H 3.376937 5.013260 3.721043 2.421031 3.744196 11 12 13 14 15 11 H 0.000000 12 H 2.991246 0.000000 13 H 5.081193 3.719602 0.000000 14 H 4.656942 2.542914 1.780550 0.000000 15 H 3.761419 3.344154 3.170263 2.573513 0.000000 16 H 4.244715 4.335804 2.683066 3.178306 1.781024 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 -0.800463 -1.385535 -0.188260 2 6 0 -1.248119 -0.281015 0.458017 3 6 0 -1.279191 1.001468 -0.167354 4 6 0 0.742944 1.397741 -0.199901 5 6 0 1.307867 0.238803 0.410037 6 6 0 1.276405 -0.982866 -0.182613 7 1 0 -0.883530 -2.361956 0.261142 8 1 0 -1.432202 -0.332607 1.520536 9 1 0 1.641883 0.314503 1.433977 10 1 0 1.081854 -1.062756 -1.236574 11 1 0 1.819496 -1.807563 0.251301 12 1 0 -0.723606 -1.369412 -1.261382 13 1 0 -1.751698 1.804602 0.383032 14 1 0 -1.575731 1.025895 -1.208512 15 1 0 0.948105 1.526915 -1.255419 16 1 0 0.878774 2.330804 0.332347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705155 3.9494594 2.4452656 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 229.9503672191 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= 6.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 -0.001526 0.001767 0.055899 Ang= -6.41 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=4724508. 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) = -231.585456536 A.U. after 14 cycles NFock= 14 Conv=0.20D-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 -0.001773244 -0.022458168 0.031786860 2 6 0.017500597 -0.018040995 0.033702729 3 6 -0.008600206 0.016330730 -0.014638229 4 6 -0.002250643 -0.006105821 0.015308162 5 6 0.008008869 0.014344437 -0.031741629 6 6 -0.004480987 0.005653319 -0.037624689 7 1 -0.001812317 0.001109320 -0.007451568 8 1 0.001837507 0.002405719 -0.005131049 9 1 0.002289461 -0.002173978 0.005582637 10 1 -0.004518836 0.006011223 -0.013040992 11 1 -0.000859553 -0.005090133 0.009224896 12 1 -0.002648082 -0.003132959 0.009640506 13 1 -0.001581895 0.006108052 -0.005169452 14 1 -0.002261162 0.007183299 -0.008319392 15 1 0.000129498 -0.002441400 0.011259307 16 1 0.001020994 0.000297355 0.006611904 ------------------------------------------------------------------- Cartesian Forces: Max 0.037624689 RMS 0.012761524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050408681 RMS 0.007822015 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 --- -0.07177 0.00613 0.01375 0.01596 0.01880 Eigenvalues --- 0.03637 0.04313 0.05152 0.05392 0.05898 Eigenvalues --- 0.06558 0.06820 0.06927 0.07263 0.07441 Eigenvalues --- 0.07691 0.07907 0.08166 0.08693 0.09169 Eigenvalues --- 0.10734 0.12462 0.14535 0.15428 0.15748 Eigenvalues --- 0.15862 0.18968 0.22470 0.34342 0.34346 Eigenvalues --- 0.34436 0.34437 0.34441 0.34499 0.34533 Eigenvalues --- 0.34536 0.34598 0.34602 0.38075 0.40151 Eigenvalues --- 0.41442 0.446211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D4 D42 1 0.75192 -0.31440 0.16675 0.16405 -0.15923 D39 A10 A16 D40 D37 1 -0.15179 -0.13727 -0.13500 -0.13351 -0.12606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04014 0.09872 -0.03470 -0.07177 2 R2 0.02485 -0.31440 0.00236 0.00613 3 R3 -0.00454 0.00270 -0.00822 0.01375 4 R4 -0.00774 0.00247 0.01322 0.01596 5 R5 -0.08058 -0.12244 0.00301 0.01880 6 R6 -0.00890 -0.00259 -0.00297 0.03637 7 R7 0.62697 0.75192 -0.00468 0.04313 8 R8 -0.01297 0.00053 0.00041 0.05152 9 R9 -0.01380 0.00011 -0.00078 0.05392 10 R10 -0.07931 -0.12484 0.00291 0.05898 11 R11 -0.01368 -0.00021 0.00667 0.06558 12 R12 -0.01259 0.00061 0.00506 0.06820 13 R13 0.04158 0.09590 0.00622 0.06927 14 R14 -0.00881 -0.00215 -0.00330 0.07263 15 R15 -0.00864 0.00474 -0.01089 0.07441 16 R16 -0.00417 0.00186 0.00063 0.07691 17 A1 0.01553 0.06080 -0.00554 0.07907 18 A2 -0.02254 -0.02806 -0.01614 0.08166 19 A3 -0.03664 -0.03494 0.00796 0.08693 20 A4 0.03544 0.02115 -0.00031 0.09169 21 A5 0.16163 0.09155 -0.01537 0.10734 22 A6 -0.02486 -0.00682 -0.02241 0.12462 23 A7 -0.02434 0.04112 0.03700 0.14535 24 A8 -0.00513 -0.03427 0.00159 0.15428 25 A9 0.01749 -0.00629 -0.00161 0.15748 26 A10 -0.05641 -0.13727 0.00527 0.15862 27 A11 0.04845 0.04245 -0.00231 0.18968 28 A12 0.03734 0.03655 -0.01522 0.22470 29 A13 -0.05922 0.01024 0.00003 0.34342 30 A14 -0.04664 0.01013 -0.00548 0.34346 31 A15 0.03611 0.01211 -0.00250 0.34436 32 A16 -0.12890 -0.13500 -0.00028 0.34437 33 A17 -0.02997 0.00449 -0.00070 0.34441 34 A18 -0.03513 0.00312 -0.00716 0.34499 35 A19 0.05232 0.03688 -0.00618 0.34533 36 A20 0.06457 0.04636 -0.00082 0.34536 37 A21 0.03660 0.01959 -0.00085 0.34598 38 A22 -0.02306 0.03216 -0.00491 0.34602 39 A23 0.01926 -0.00260 0.00517 0.38075 40 A24 -0.00528 -0.03049 -0.00377 0.40151 41 A25 0.01190 0.04398 -0.00235 0.41442 42 A26 0.24937 0.11814 -0.02674 0.44621 43 A27 -0.03091 0.00909 0.000001000.00000 44 A28 -0.04459 -0.02796 0.000001000.00000 45 A29 -0.02736 -0.03615 0.000001000.00000 46 A30 -0.02061 -0.00656 0.000001000.00000 47 D1 0.06805 0.10874 0.000001000.00000 48 D2 0.14432 0.10604 0.000001000.00000 49 D3 0.11351 0.16675 0.000001000.00000 50 D4 0.18979 0.16405 0.000001000.00000 51 D5 -0.12138 -0.02514 0.000001000.00000 52 D6 -0.04510 -0.02784 0.000001000.00000 53 D7 0.02938 0.01833 0.000001000.00000 54 D8 0.04701 0.03820 0.000001000.00000 55 D9 -0.01285 0.00775 0.000001000.00000 56 D10 0.03364 0.01460 0.000001000.00000 57 D11 0.05127 0.03447 0.000001000.00000 58 D12 -0.00859 0.00402 0.000001000.00000 59 D13 0.01755 -0.00206 0.000001000.00000 60 D14 0.03519 0.01781 0.000001000.00000 61 D15 -0.02468 -0.01264 0.000001000.00000 62 D16 -0.03897 -0.01150 0.000001000.00000 63 D17 0.04764 0.04577 0.000001000.00000 64 D18 -0.11398 -0.06844 0.000001000.00000 65 D19 -0.11667 -0.01167 0.000001000.00000 66 D20 -0.03006 0.04559 0.000001000.00000 67 D21 -0.19168 -0.06862 0.000001000.00000 68 D22 -0.00153 0.00127 0.000001000.00000 69 D23 -0.00854 -0.01121 0.000001000.00000 70 D24 0.00500 0.01391 0.000001000.00000 71 D25 0.00375 -0.01105 0.000001000.00000 72 D26 -0.00326 -0.02353 0.000001000.00000 73 D27 0.01028 0.00159 0.000001000.00000 74 D28 -0.00409 0.01219 0.000001000.00000 75 D29 -0.01110 -0.00029 0.000001000.00000 76 D30 0.00244 0.02483 0.000001000.00000 77 D31 0.08810 0.02802 0.000001000.00000 78 D32 0.15635 0.03783 0.000001000.00000 79 D33 0.18037 0.08963 0.000001000.00000 80 D34 0.24863 0.09944 0.000001000.00000 81 D35 -0.00742 -0.03390 0.000001000.00000 82 D36 0.06084 -0.02409 0.000001000.00000 83 D37 -0.16740 -0.12606 0.000001000.00000 84 D38 0.12294 0.03191 0.000001000.00000 85 D39 -0.12062 -0.15179 0.000001000.00000 86 D40 -0.23412 -0.13351 0.000001000.00000 87 D41 0.05621 0.02447 0.000001000.00000 88 D42 -0.18734 -0.15923 0.000001000.00000 RFO step: Lambda0=1.403283768D-02 Lambda=-2.81534048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.03980766 RMS(Int)= 0.00333630 Iteration 2 RMS(Cart)= 0.00421859 RMS(Int)= 0.00071973 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00071972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56198 -0.01157 0.00000 0.01539 0.01532 2.57730 R2 3.99781 0.05041 0.00000 0.08110 0.08113 4.07894 R3 2.03728 -0.00358 0.00000 -0.00471 -0.00471 2.03257 R4 2.03333 -0.00476 0.00000 -0.00508 -0.00508 2.02825 R5 2.69696 -0.01018 0.00000 -0.03913 -0.03932 2.65764 R6 2.04011 -0.00345 0.00000 -0.00771 -0.00771 2.03240 R7 3.89445 -0.01501 0.00000 0.22801 0.22797 4.12242 R8 2.04511 -0.00423 0.00000 -0.00824 -0.00824 2.03687 R9 2.04627 -0.00422 0.00000 -0.00811 -0.00811 2.03816 R10 2.69530 -0.00599 0.00000 -0.03780 -0.03762 2.65767 R11 2.04658 -0.00413 0.00000 -0.00817 -0.00817 2.03841 R12 2.04610 -0.00419 0.00000 -0.00846 -0.00846 2.03764 R13 2.56662 -0.00953 0.00000 0.01300 0.01309 2.57971 R14 2.04034 -0.00333 0.00000 -0.00742 -0.00742 2.03292 R15 2.03096 -0.00537 0.00000 -0.00385 -0.00385 2.02712 R16 2.03824 -0.00352 0.00000 -0.00504 -0.00504 2.03320 A1 1.73941 -0.00165 0.00000 0.02102 0.02094 1.76035 A2 2.11031 0.00106 0.00000 -0.00864 -0.00947 2.10084 A3 2.07922 -0.00096 0.00000 -0.01316 -0.01449 2.06473 A4 1.82029 0.00136 0.00000 0.01322 0.01343 1.83373 A5 1.50043 0.00102 0.00000 0.04390 0.04412 1.54455 A6 2.02063 -0.00045 0.00000 -0.00971 -0.01093 2.00970 A7 2.12988 -0.00793 0.00000 0.00907 0.00751 2.13739 A8 2.07891 0.00404 0.00000 -0.00994 -0.01129 2.06762 A9 2.06065 0.00237 0.00000 -0.01435 -0.01563 2.04502 A10 1.72981 0.01467 0.00000 0.00767 0.00769 1.73750 A11 2.04152 -0.00228 0.00000 0.01649 0.01605 2.05758 A12 2.03483 -0.00111 0.00000 0.01004 0.00943 2.04426 A13 1.86893 -0.00863 0.00000 -0.04451 -0.04448 1.82445 A14 1.82264 -0.01005 0.00000 -0.05158 -0.05174 1.77089 A15 1.93123 0.00577 0.00000 0.03804 0.03590 1.96713 A16 1.79840 0.00776 0.00000 -0.02627 -0.02591 1.77249 A17 1.79692 -0.00808 0.00000 -0.04335 -0.04350 1.75342 A18 1.85567 -0.00606 0.00000 -0.03513 -0.03482 1.82084 A19 2.02492 0.00110 0.00000 0.01538 0.01355 2.03847 A20 2.02675 -0.00053 0.00000 0.02672 0.02519 2.05194 A21 1.93109 0.00401 0.00000 0.03894 0.03706 1.96815 A22 2.13542 -0.00760 0.00000 0.00468 0.00339 2.13881 A23 2.06135 0.00260 0.00000 -0.01013 -0.01160 2.04975 A24 2.07607 0.00384 0.00000 -0.00801 -0.00959 2.06648 A25 1.76717 -0.00040 0.00000 0.01055 0.01094 1.77810 A26 1.37507 0.00593 0.00000 0.09355 0.09419 1.46926 A27 1.92821 -0.00386 0.00000 -0.02413 -0.02419 1.90402 A28 2.09321 -0.00203 0.00000 -0.02157 -0.02405 2.06916 A29 2.09502 0.00233 0.00000 -0.00635 -0.00699 2.08803 A30 2.01400 -0.00114 0.00000 -0.00464 -0.00502 2.00898 D1 1.28263 -0.01253 0.00000 -0.03371 -0.03385 1.24878 D2 -1.67807 -0.00287 0.00000 0.06707 0.06700 -1.61108 D3 -3.02493 -0.01156 0.00000 -0.00582 -0.00616 -3.03109 D4 0.29756 -0.00190 0.00000 0.09496 0.09469 0.39224 D5 -0.30138 -0.01262 0.00000 -0.09399 -0.09365 -0.39504 D6 3.02110 -0.00296 0.00000 0.00679 0.00719 3.02829 D7 -0.04476 0.00005 0.00000 0.02185 0.02218 -0.02258 D8 -2.11531 0.00138 0.00000 0.03415 0.03316 -2.08215 D9 2.19359 0.00048 0.00000 0.00768 0.00755 2.20114 D10 -2.23568 -0.00094 0.00000 0.01708 0.01773 -2.21795 D11 1.97696 0.00039 0.00000 0.02938 0.02871 2.00566 D12 0.00267 -0.00051 0.00000 0.00291 0.00310 0.00577 D13 2.03015 -0.00079 0.00000 0.01560 0.01629 2.04645 D14 -0.04040 0.00054 0.00000 0.02790 0.02727 -0.01313 D15 -2.01468 -0.00036 0.00000 0.00143 0.00166 -2.01302 D16 -1.25640 0.00419 0.00000 0.02966 0.02970 -1.22669 D17 3.02760 0.00614 0.00000 0.07122 0.07157 3.09917 D18 0.68532 0.00074 0.00000 -0.02276 -0.02321 0.66211 D19 1.70612 -0.00519 0.00000 -0.06971 -0.06953 1.63659 D20 -0.29307 -0.00323 0.00000 -0.02815 -0.02766 -0.32073 D21 -2.63535 -0.00864 0.00000 -0.12214 -0.12244 -2.75779 D22 -0.00152 -0.00017 0.00000 0.00191 0.00181 0.00029 D23 2.11067 0.00091 0.00000 -0.00953 -0.00942 2.10126 D24 -2.14130 -0.00062 0.00000 0.00072 0.00066 -2.14065 D25 2.12765 0.00079 0.00000 0.00686 0.00636 2.13401 D26 -2.04334 0.00186 0.00000 -0.00458 -0.00487 -2.04821 D27 -0.01213 0.00034 0.00000 0.00567 0.00520 -0.00693 D28 -2.10669 -0.00133 0.00000 0.00545 0.00574 -2.10095 D29 0.00550 -0.00026 0.00000 -0.00600 -0.00549 0.00002 D30 2.03671 -0.00178 0.00000 0.00425 0.00459 2.04130 D31 1.18521 -0.00299 0.00000 0.00004 0.00006 1.18527 D32 -1.80061 0.00528 0.00000 0.10143 0.10126 -1.69935 D33 -0.76369 0.00140 0.00000 0.06137 0.06198 -0.70171 D34 2.53368 0.00968 0.00000 0.16276 0.16318 2.69686 D35 -3.07727 -0.00554 0.00000 -0.04681 -0.04741 -3.12468 D36 0.22010 0.00273 0.00000 0.05458 0.05379 0.27389 D37 -1.14832 0.00746 0.00000 -0.02960 -0.02958 -1.17791 D38 0.30796 0.01385 0.00000 0.08205 0.08146 0.38942 D39 3.00893 0.01141 0.00000 -0.00298 -0.00291 3.00602 D40 1.83623 -0.00100 0.00000 -0.13198 -0.13186 1.70437 D41 -2.99068 0.00539 0.00000 -0.02033 -0.02081 -3.01149 D42 -0.28970 0.00295 0.00000 -0.10536 -0.10519 -0.39489 Item Value Threshold Converged? Maximum Force 0.050409 0.000450 NO RMS Force 0.007822 0.000300 NO Maximum Displacement 0.211094 0.001800 NO RMS Displacement 0.041036 0.001200 NO Predicted change in Energy=-7.901925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700510 0.602891 1.107696 2 6 0 -0.031266 -0.538857 0.962804 3 6 0 0.393219 -1.610374 0.156877 4 6 0 0.146149 -0.702895 -1.811459 5 6 0 -0.333372 0.575456 -1.474147 6 6 0 0.437292 1.504065 -0.835923 7 1 0 0.395862 1.358610 1.809813 8 1 0 -1.065461 -0.525776 1.257718 9 1 0 -1.397075 0.731741 -1.511547 10 1 0 1.504469 1.416430 -0.900327 11 1 0 0.068284 2.507067 -0.711731 12 1 0 1.755189 0.559406 0.913417 13 1 0 -0.223544 -2.493826 0.126765 14 1 0 1.447396 -1.838346 0.157043 15 1 0 1.157476 -0.760696 -2.182170 16 1 0 -0.526681 -1.367664 -2.329200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363846 0.000000 3 C 2.428379 1.406362 0.000000 4 C 3.245591 2.784765 2.181492 0.000000 5 C 2.781291 2.696607 2.822415 1.406379 0.000000 6 C 2.158484 2.761972 3.269147 2.430454 1.365125 7 H 1.075589 2.121378 3.398099 4.174419 3.453912 8 H 2.101202 1.075502 2.125077 3.304424 3.035087 9 H 3.358110 3.098752 3.387373 2.128302 1.075773 10 H 2.310920 3.106909 3.393243 2.677075 2.100992 11 H 2.708489 3.477302 4.220591 3.394013 2.115118 12 H 1.073304 2.097628 2.671191 3.406958 3.172193 13 H 3.377241 2.134909 1.077864 2.664737 3.463448 14 H 2.724190 2.127055 1.078546 2.618682 3.414434 15 H 3.590460 3.369448 2.603302 1.078680 2.123494 16 H 4.147449 3.430691 2.661898 1.078274 2.131713 6 7 8 9 10 6 C 0.000000 7 H 2.650055 0.000000 8 H 3.280527 2.447690 0.000000 9 H 2.101869 3.826098 3.059436 0.000000 10 H 1.072704 2.928687 3.877352 3.043246 0.000000 11 H 1.075920 2.790062 3.789756 2.436958 1.813198 12 H 2.385251 1.813842 3.041748 3.980819 2.021637 13 H 4.164925 4.249421 2.420970 3.803357 4.396709 14 H 3.630151 3.749386 3.041180 4.180975 3.422697 15 H 2.731334 4.583387 4.102373 3.033618 2.550177 16 H 3.377269 5.041338 3.723579 2.415293 3.730741 11 12 13 14 15 11 H 0.000000 12 H 3.046333 0.000000 13 H 5.079092 3.722423 0.000000 14 H 4.641049 2.532992 1.795164 0.000000 15 H 3.745238 3.417980 3.200334 2.591775 0.000000 16 H 4.240723 4.408525 2.718804 3.209350 1.796222 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 -1.022778 -1.254967 -0.182353 2 6 0 -1.332371 -0.082525 0.441834 3 6 0 -1.160674 1.169483 -0.175297 4 6 0 1.018503 1.268306 -0.193434 5 6 0 1.360966 0.047506 0.415064 6 6 0 1.133589 -1.159390 -0.180981 7 1 0 -1.261173 -2.196506 0.279777 8 1 0 -1.466840 -0.089798 1.508872 9 1 0 1.588422 0.064201 1.466383 10 1 0 1.026889 -1.192356 -1.247856 11 1 0 1.525317 -2.055981 0.266545 12 1 0 -0.993321 -1.267958 -1.255174 13 1 0 -1.466694 2.046968 0.370746 14 1 0 -1.386970 1.234110 -1.227853 15 1 0 1.202009 1.351796 -1.253106 16 1 0 1.248946 2.175042 0.342662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4906605 3.7402731 2.3684722 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 228.0690669729 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997056 0.001538 0.004481 0.076526 Ang= 8.79 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=4724465. 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) = -231.592529443 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.001180628 -0.007718823 0.014174117 2 6 0.006341910 -0.016403652 0.009156059 3 6 -0.005485777 0.012736206 -0.001837651 4 6 -0.003211581 0.004739731 0.008848549 5 6 0.002545985 -0.003372690 -0.017395536 6 6 0.001887164 0.002890993 -0.017026591 7 1 -0.002451332 0.002746159 -0.006330755 8 1 -0.000344401 0.001297521 -0.000156170 9 1 -0.000273605 0.000131763 0.001874403 10 1 -0.000152416 0.003636796 -0.005712665 11 1 -0.000959216 -0.003149630 0.009614939 12 1 0.000540600 -0.000261984 0.003761663 13 1 -0.001106604 0.003448620 -0.004639806 14 1 -0.000702970 0.004751948 -0.009366752 15 1 0.001501662 -0.004461627 0.010052283 16 1 0.000689951 -0.001011332 0.004983914 ------------------------------------------------------------------- Cartesian Forces: Max 0.017395536 RMS 0.006617219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017086866 RMS 0.004333554 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 --- -0.06687 0.00606 0.01446 0.01822 0.02045 Eigenvalues --- 0.03771 0.04337 0.05305 0.05474 0.06044 Eigenvalues --- 0.06432 0.06719 0.06860 0.07162 0.07407 Eigenvalues --- 0.07666 0.07735 0.07871 0.08736 0.08971 Eigenvalues --- 0.10622 0.12346 0.15322 0.15422 0.15482 Eigenvalues --- 0.15882 0.18995 0.22395 0.34341 0.34342 Eigenvalues --- 0.34434 0.34437 0.34442 0.34525 0.34534 Eigenvalues --- 0.34538 0.34598 0.34652 0.38346 0.40319 Eigenvalues --- 0.41585 0.444761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 R10 R5 1 0.73492 -0.34439 0.15759 -0.14319 -0.14295 A10 A16 D4 D39 D37 1 -0.14092 -0.13390 0.12960 -0.12887 -0.12837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04591 0.10864 -0.01609 -0.06687 2 R2 -0.01105 -0.34439 0.00098 0.00606 3 R3 -0.00264 0.00211 0.00255 0.01446 4 R4 -0.00507 0.00705 0.00902 0.01822 5 R5 -0.07755 -0.14295 -0.00972 0.02045 6 R6 -0.00739 0.00196 -0.00410 0.03771 7 R7 0.63044 0.73492 -0.00812 0.04337 8 R8 -0.01118 -0.00112 0.00532 0.05305 9 R9 -0.01167 -0.00039 -0.00261 0.05474 10 R10 -0.07499 -0.14319 0.00558 0.06044 11 R11 -0.01161 -0.00114 0.01500 0.06432 12 R12 -0.01099 -0.00151 -0.00623 0.06719 13 R13 0.04630 0.10761 0.00259 0.06860 14 R14 -0.00726 0.00209 -0.00306 0.07162 15 R15 -0.00534 0.01007 -0.00273 0.07407 16 R16 -0.00249 0.00118 -0.00512 0.07666 17 A1 0.01710 0.06035 0.00622 0.07735 18 A2 -0.02768 -0.02988 0.00264 0.07871 19 A3 -0.03882 -0.03565 -0.00085 0.08736 20 A4 0.03594 0.00971 -0.00028 0.08971 21 A5 0.15143 0.08794 -0.00855 0.10622 22 A6 -0.03070 -0.01078 -0.00653 0.12346 23 A7 -0.01497 0.03228 0.00325 0.15322 24 A8 -0.01049 -0.02913 -0.00018 0.15422 25 A9 0.00774 0.00355 0.00227 0.15482 26 A10 -0.06918 -0.14092 0.00709 0.15882 27 A11 0.04742 0.04465 -0.00141 0.18995 28 A12 0.03199 0.04923 -0.00925 0.22395 29 A13 -0.06234 -0.00029 -0.00253 0.34341 30 A14 -0.04101 -0.01979 -0.00049 0.34342 31 A15 0.03647 0.01648 -0.00162 0.34434 32 A16 -0.13224 -0.13390 -0.00009 0.34437 33 A17 -0.02584 -0.02699 0.00002 0.34442 34 A18 -0.04068 -0.00935 -0.00225 0.34525 35 A19 0.04084 0.05038 -0.00116 0.34534 36 A20 0.05923 0.04701 -0.00067 0.34538 37 A21 0.03781 0.02135 -0.00003 0.34598 38 A22 -0.01533 0.02490 0.00009 0.34652 39 A23 0.01048 0.00392 0.00254 0.38346 40 A24 -0.01018 -0.02547 -0.00169 0.40319 41 A25 0.01077 0.04514 0.00642 0.41585 42 A26 0.23580 0.12187 -0.01912 0.44476 43 A27 -0.02734 -0.01360 0.000001000.00000 44 A28 -0.05214 -0.03152 0.000001000.00000 45 A29 -0.02913 -0.03003 0.000001000.00000 46 A30 -0.02365 -0.01353 0.000001000.00000 47 D1 0.07713 0.11551 0.000001000.00000 48 D2 0.14951 0.08751 0.000001000.00000 49 D3 0.12146 0.15759 0.000001000.00000 50 D4 0.19384 0.12960 0.000001000.00000 51 D5 -0.09887 -0.01160 0.000001000.00000 52 D6 -0.02649 -0.03959 0.000001000.00000 53 D7 0.02981 0.01424 0.000001000.00000 54 D8 0.03973 0.02418 0.000001000.00000 55 D9 -0.01271 -0.00156 0.000001000.00000 56 D10 0.03733 0.01520 0.000001000.00000 57 D11 0.04726 0.02514 0.000001000.00000 58 D12 -0.00518 -0.00061 0.000001000.00000 59 D13 0.02236 0.00028 0.000001000.00000 60 D14 0.03229 0.01023 0.000001000.00000 61 D15 -0.02016 -0.01552 0.000001000.00000 62 D16 -0.04257 -0.01782 0.000001000.00000 63 D17 0.05763 0.05497 0.000001000.00000 64 D18 -0.12087 -0.10788 0.000001000.00000 65 D19 -0.11678 0.00478 0.000001000.00000 66 D20 -0.01658 0.07758 0.000001000.00000 67 D21 -0.19508 -0.08527 0.000001000.00000 68 D22 -0.00093 0.00061 0.000001000.00000 69 D23 -0.01014 0.00068 0.000001000.00000 70 D24 0.00737 0.01044 0.000001000.00000 71 D25 -0.00017 -0.00878 0.000001000.00000 72 D26 -0.00938 -0.00871 0.000001000.00000 73 D27 0.00812 0.00105 0.000001000.00000 74 D28 0.00089 0.00130 0.000001000.00000 75 D29 -0.00832 0.00138 0.000001000.00000 76 D30 0.00919 0.01113 0.000001000.00000 77 D31 0.08901 0.03102 0.000001000.00000 78 D32 0.15757 0.01992 0.000001000.00000 79 D33 0.18316 0.12389 0.000001000.00000 80 D34 0.25172 0.11279 0.000001000.00000 81 D35 -0.02054 -0.04705 0.000001000.00000 82 D36 0.04803 -0.05815 0.000001000.00000 83 D37 -0.17241 -0.12837 0.000001000.00000 84 D38 0.09549 0.03064 0.000001000.00000 85 D39 -0.12889 -0.12887 0.000001000.00000 86 D40 -0.23873 -0.11297 0.000001000.00000 87 D41 0.02917 0.04604 0.000001000.00000 88 D42 -0.19520 -0.11347 0.000001000.00000 RFO step: Lambda0=3.668492786D-03 Lambda=-1.47985323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.04825605 RMS(Int)= 0.00468012 Iteration 2 RMS(Cart)= 0.00374348 RMS(Int)= 0.00205230 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00205214 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00205214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57730 -0.00059 0.00000 0.03590 0.03582 2.61311 R2 4.07894 0.01709 0.00000 0.01027 0.01055 4.08949 R3 2.03257 -0.00151 0.00000 -0.00273 -0.00273 2.02984 R4 2.02825 -0.00014 0.00000 0.00746 0.00746 2.03571 R5 2.65764 -0.01027 0.00000 -0.05608 -0.05618 2.60146 R6 2.03240 0.00030 0.00000 0.00337 0.00337 2.03577 R7 4.12242 -0.01329 0.00000 0.10327 0.10299 4.22541 R8 2.03687 -0.00206 0.00000 -0.00782 -0.00782 2.02905 R9 2.03816 -0.00169 0.00000 -0.00530 -0.00530 2.03286 R10 2.65767 -0.00907 0.00000 -0.05621 -0.05621 2.60146 R11 2.03841 -0.00181 0.00000 -0.00620 -0.00620 2.03221 R12 2.03764 -0.00220 0.00000 -0.00913 -0.00913 2.02851 R13 2.57971 0.00045 0.00000 0.03316 0.03336 2.61308 R14 2.03292 0.00022 0.00000 0.00308 0.00308 2.03600 R15 2.02712 -0.00011 0.00000 0.01087 0.01087 2.03799 R16 2.03320 -0.00150 0.00000 -0.00344 -0.00344 2.02976 A1 1.76035 -0.00032 0.00000 0.01593 0.01609 1.77644 A2 2.10084 0.00110 0.00000 -0.00715 -0.00704 2.09380 A3 2.06473 0.00017 0.00000 0.00750 0.00696 2.07169 A4 1.83373 -0.00131 0.00000 -0.02423 -0.02419 1.80954 A5 1.54455 -0.00069 0.00000 0.02573 0.02535 1.56989 A6 2.00970 -0.00019 0.00000 -0.00775 -0.00754 2.00216 A7 2.13739 -0.00551 0.00000 0.00254 0.00105 2.13845 A8 2.06762 0.00227 0.00000 -0.01078 -0.01142 2.05620 A9 2.04502 0.00205 0.00000 -0.01096 -0.01167 2.03334 A10 1.73750 0.00789 0.00000 0.00912 0.00936 1.74686 A11 2.05758 -0.00061 0.00000 0.03142 0.02861 2.08618 A12 2.04426 0.00162 0.00000 0.04098 0.03711 2.08136 A13 1.82445 -0.00550 0.00000 -0.07195 -0.07159 1.75286 A14 1.77089 -0.00899 0.00000 -0.12325 -0.12279 1.64810 A15 1.96713 0.00313 0.00000 0.05008 0.03972 2.00685 A16 1.77249 0.00482 0.00000 -0.01659 -0.01618 1.75631 A17 1.75342 -0.00804 0.00000 -0.11624 -0.11530 1.63812 A18 1.82084 -0.00450 0.00000 -0.06440 -0.06362 1.75722 A19 2.03847 0.00252 0.00000 0.04339 0.03762 2.07608 A20 2.05194 0.00018 0.00000 0.03874 0.03462 2.08656 A21 1.96815 0.00237 0.00000 0.05106 0.04140 2.00954 A22 2.13881 -0.00520 0.00000 -0.00239 -0.00365 2.13516 A23 2.04975 0.00169 0.00000 -0.01227 -0.01412 2.03563 A24 2.06648 0.00246 0.00000 -0.00855 -0.01030 2.05618 A25 1.77810 0.00006 0.00000 -0.00002 0.00000 1.77811 A26 1.46926 0.00245 0.00000 0.09302 0.09310 1.56236 A27 1.90402 -0.00488 0.00000 -0.08707 -0.08716 1.81687 A28 2.06916 -0.00057 0.00000 -0.00553 -0.00669 2.06247 A29 2.08803 0.00243 0.00000 0.00841 0.00642 2.09446 A30 2.00898 -0.00074 0.00000 -0.00220 0.00056 2.00954 D1 1.24878 -0.00677 0.00000 -0.03369 -0.03386 1.21492 D2 -1.61108 -0.00221 0.00000 0.04793 0.04777 -1.56331 D3 -3.03109 -0.00812 0.00000 -0.05586 -0.05584 -3.08693 D4 0.39224 -0.00356 0.00000 0.02576 0.02578 0.41803 D5 -0.39504 -0.00583 0.00000 -0.07408 -0.07423 -0.46927 D6 3.02829 -0.00127 0.00000 0.00754 0.00740 3.03569 D7 -0.02258 0.00010 0.00000 0.02697 0.02688 0.00430 D8 -2.08215 0.00023 0.00000 0.01550 0.01423 -2.06792 D9 2.20114 0.00042 0.00000 -0.00920 -0.00770 2.19344 D10 -2.21795 -0.00042 0.00000 0.03793 0.03776 -2.18019 D11 2.00566 -0.00029 0.00000 0.02646 0.02511 2.03077 D12 0.00577 -0.00009 0.00000 0.00176 0.00318 0.00895 D13 2.04645 0.00011 0.00000 0.04106 0.04114 2.08759 D14 -0.01313 0.00024 0.00000 0.02959 0.02850 0.01537 D15 -2.01302 0.00043 0.00000 0.00489 0.00657 -2.00645 D16 -1.22669 0.00262 0.00000 0.02208 0.02235 -1.20434 D17 3.09917 0.00441 0.00000 0.09006 0.09143 -3.09258 D18 0.66211 -0.00269 0.00000 -0.10321 -0.10495 0.55716 D19 1.63659 -0.00183 0.00000 -0.05855 -0.05828 1.57831 D20 -0.32073 -0.00004 0.00000 0.00942 0.01081 -0.30993 D21 -2.75779 -0.00714 0.00000 -0.18385 -0.18558 -2.94337 D22 0.00029 -0.00001 0.00000 0.00416 0.00384 0.00413 D23 2.10126 0.00153 0.00000 0.00508 0.00453 2.10579 D24 -2.14065 -0.00046 0.00000 -0.00542 -0.00367 -2.14432 D25 2.13401 0.00058 0.00000 0.01623 0.01347 2.14748 D26 -2.04821 0.00212 0.00000 0.01715 0.01416 -2.03405 D27 -0.00693 0.00013 0.00000 0.00665 0.00596 -0.00097 D28 -2.10095 -0.00155 0.00000 -0.00393 -0.00278 -2.10373 D29 0.00002 -0.00001 0.00000 -0.00302 -0.00208 -0.00207 D30 2.04130 -0.00201 0.00000 -0.01351 -0.01028 2.03101 D31 1.18527 -0.00185 0.00000 0.00884 0.00889 1.19416 D32 -1.69935 0.00243 0.00000 0.11413 0.11394 -1.58541 D33 -0.70171 0.00382 0.00000 0.13979 0.14202 -0.55969 D34 2.69686 0.00810 0.00000 0.24508 0.24706 2.94393 D35 -3.12468 -0.00408 0.00000 -0.06288 -0.06446 3.09405 D36 0.27389 0.00021 0.00000 0.04241 0.04059 0.31448 D37 -1.17791 0.00430 0.00000 -0.03221 -0.03206 -1.20996 D38 0.38942 0.00705 0.00000 0.07428 0.07445 0.46387 D39 3.00602 0.00913 0.00000 0.07499 0.07517 3.08118 D40 1.70437 -0.00014 0.00000 -0.13896 -0.13879 1.56558 D41 -3.01149 0.00260 0.00000 -0.03247 -0.03229 -3.04377 D42 -0.39489 0.00469 0.00000 -0.03176 -0.03157 -0.42646 Item Value Threshold Converged? Maximum Force 0.017087 0.000450 NO RMS Force 0.004334 0.000300 NO Maximum Displacement 0.176713 0.001800 NO RMS Displacement 0.049772 0.001200 NO Predicted change in Energy=-7.374122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696928 0.609149 1.109477 2 6 0 -0.031940 -0.558469 0.976970 3 6 0 0.383040 -1.604010 0.183401 4 6 0 0.136737 -0.682493 -1.838925 5 6 0 -0.326763 0.566996 -1.493865 6 6 0 0.466871 1.498454 -0.849959 7 1 0 0.360191 1.378777 1.778854 8 1 0 -1.080905 -0.526529 1.220264 9 1 0 -1.395602 0.683448 -1.424410 10 1 0 1.534586 1.441985 -0.990894 11 1 0 0.084688 2.481695 -0.647805 12 1 0 1.763967 0.571960 0.966244 13 1 0 -0.242606 -2.470446 0.079742 14 1 0 1.436278 -1.787146 0.063531 15 1 0 1.173719 -0.799638 -2.098588 16 1 0 -0.530743 -1.386501 -2.298407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382801 0.000000 3 C 2.419548 1.376632 0.000000 4 C 3.267297 2.823667 2.235992 0.000000 5 C 2.797697 2.731047 2.833779 1.376634 0.000000 6 C 2.164066 2.795964 3.271107 2.417348 1.382781 7 H 1.074144 2.133005 3.382752 4.169783 3.441160 8 H 2.112517 1.077283 2.092650 3.296303 3.021758 9 H 3.287064 3.027963 3.313773 2.094202 1.077405 10 H 2.409740 3.213769 3.461664 2.680773 2.117358 11 H 2.639945 3.449072 4.180060 3.381355 2.133350 12 H 1.077251 2.122090 2.693446 3.477140 3.228516 13 H 3.380381 2.122511 1.073726 2.649898 3.421896 14 H 2.717144 2.121245 1.075741 2.555074 3.328029 15 H 3.536056 3.312225 2.545518 1.075397 2.117740 16 H 4.135634 3.415045 2.653616 1.073443 2.122509 6 7 8 9 10 6 C 0.000000 7 H 2.633697 0.000000 8 H 3.283594 2.453359 0.000000 9 H 2.112589 3.718494 2.925300 0.000000 10 H 1.078456 3.009104 3.950324 3.057665 0.000000 11 H 1.074101 2.679740 3.727962 2.455212 1.816841 12 H 2.416494 1.811595 3.060147 3.963652 2.154055 13 H 4.137616 4.250513 2.404652 3.679527 4.428520 14 H 3.545332 3.758107 3.043583 4.041949 3.398348 15 H 2.709231 4.521269 4.021529 3.042280 2.526279 16 H 3.378786 5.006454 3.663779 2.407600 3.738383 11 12 13 14 15 11 H 0.000000 12 H 3.012013 0.000000 13 H 5.015989 3.750794 0.000000 14 H 4.533850 2.547087 1.812681 0.000000 15 H 3.749387 3.409233 3.089126 2.391416 0.000000 16 H 4.250433 4.445133 2.629364 3.099748 1.813705 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 -1.069920 -1.221922 -0.175824 2 6 0 -1.362946 -0.012599 0.427344 3 6 0 -1.132301 1.196789 -0.188529 4 6 0 1.103593 1.217538 -0.185880 5 6 0 1.367986 0.012295 0.424537 6 6 0 1.094024 -1.199788 -0.181996 7 1 0 -1.313112 -2.142395 0.321542 8 1 0 -1.455714 0.004396 1.500492 9 1 0 1.469504 0.026108 1.497059 10 1 0 1.082244 -1.238684 -1.259686 11 1 0 1.366461 -2.117689 0.304757 12 1 0 -1.071451 -1.277219 -1.251654 13 1 0 -1.335807 2.108010 0.341707 14 1 0 -1.214755 1.265824 -1.258881 15 1 0 1.176575 1.285830 -1.256622 16 1 0 1.293447 2.131942 0.343366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5069138 3.6950921 2.3579283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9484573119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.004527 0.004984 0.019583 Ang= 2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.600115116 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.002221580 0.003766304 -0.006743091 2 6 0.000784954 -0.007957509 0.000454977 3 6 -0.000676300 0.003126974 0.004457432 4 6 -0.000633719 0.005622815 -0.000864165 5 6 -0.000961392 -0.005066015 -0.005425000 6 6 0.005248752 -0.003690903 0.005923658 7 1 -0.001561655 0.001550986 -0.003186999 8 1 0.001456891 0.000642428 0.003533885 9 1 0.000828338 0.003117123 -0.002392702 10 1 -0.003431099 0.003101740 -0.003307675 11 1 -0.000366011 -0.001499186 0.003892879 12 1 -0.001797775 -0.001603996 0.004137099 13 1 -0.000243299 0.000581337 -0.001888892 14 1 -0.001064988 0.001900466 -0.004048808 15 1 0.000009578 -0.002251874 0.003725340 16 1 0.000186144 -0.001340691 0.001732063 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957509 RMS 0.003200627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004182080 RMS 0.001779006 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 --- -0.07226 0.00600 0.01480 0.01964 0.03086 Eigenvalues --- 0.03847 0.04233 0.05284 0.05381 0.06039 Eigenvalues --- 0.06141 0.06463 0.06695 0.07025 0.07740 Eigenvalues --- 0.07815 0.08054 0.08078 0.08667 0.08768 Eigenvalues --- 0.10446 0.12088 0.15034 0.15063 0.15379 Eigenvalues --- 0.16044 0.19051 0.22340 0.34338 0.34342 Eigenvalues --- 0.34435 0.34437 0.34442 0.34526 0.34536 Eigenvalues --- 0.34542 0.34598 0.34659 0.38469 0.40405 Eigenvalues --- 0.41535 0.443361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 1 0.72507 -0.35326 -0.14483 -0.14411 0.14152 D33 A10 A16 D34 A26 1 0.13947 -0.13705 -0.13123 0.13057 0.12929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.10935 0.00283 -0.07226 2 R2 -0.05789 -0.35326 0.00045 0.00600 3 R3 -0.00050 0.00169 0.00090 0.01480 4 R4 -0.00090 0.00315 -0.00115 0.01964 5 R5 -0.07716 -0.14483 0.00253 0.03086 6 R6 -0.00406 0.00088 0.00366 0.03847 7 R7 0.61988 0.72507 -0.00595 0.04233 8 R8 -0.00938 -0.00132 0.00266 0.05284 9 R9 -0.00932 -0.00203 -0.00312 0.05381 10 R10 -0.07429 -0.14411 -0.00422 0.06039 11 R11 -0.00941 -0.00226 -0.00180 0.06141 12 R12 -0.00945 -0.00144 -0.00086 0.06463 13 R13 0.05379 0.10916 0.00033 0.06695 14 R14 -0.00403 0.00094 0.00061 0.07025 15 R15 -0.00057 0.00472 -0.00012 0.07740 16 R16 -0.00051 0.00049 0.00102 0.07815 17 A1 0.01653 0.06539 -0.00064 0.08054 18 A2 -0.02921 -0.03070 -0.00227 0.08078 19 A3 -0.03517 -0.03828 0.00129 0.08667 20 A4 0.03037 0.00291 0.00095 0.08768 21 A5 0.14308 0.09150 0.00489 0.10446 22 A6 -0.02868 -0.01080 -0.00348 0.12088 23 A7 -0.00997 0.02817 -0.00010 0.15034 24 A8 -0.01276 -0.03068 -0.00219 0.15063 25 A9 0.00429 0.01064 0.00227 0.15379 26 A10 -0.08446 -0.13705 -0.00393 0.16044 27 A11 0.04266 0.03883 -0.00041 0.19051 28 A12 0.02411 0.03978 -0.00586 0.22340 29 A13 -0.06380 -0.00268 -0.00094 0.34338 30 A14 -0.04049 -0.03541 -0.00015 0.34342 31 A15 0.02592 0.00863 0.00024 0.34435 32 A16 -0.13804 -0.13123 -0.00003 0.34437 33 A17 -0.02642 -0.04119 0.00012 0.34442 34 A18 -0.04425 -0.01162 -0.00081 0.34526 35 A19 0.02605 0.04057 0.00086 0.34536 36 A20 0.04958 0.04030 -0.00244 0.34542 37 A21 0.02889 0.01131 -0.00001 0.34598 38 A22 -0.01228 0.02034 -0.00265 0.34659 39 A23 0.00624 0.01086 0.00112 0.38469 40 A24 -0.01258 -0.02652 -0.00039 0.40405 41 A25 0.00654 0.04993 0.00381 0.41535 42 A26 0.22626 0.12929 -0.00611 0.44336 43 A27 -0.03338 -0.02433 0.000001000.00000 44 A28 -0.05143 -0.03490 0.000001000.00000 45 A29 -0.02808 -0.02844 0.000001000.00000 46 A30 -0.01592 -0.01258 0.000001000.00000 47 D1 0.09303 0.10552 0.000001000.00000 48 D2 0.15068 0.07814 0.000001000.00000 49 D3 0.12890 0.14152 0.000001000.00000 50 D4 0.18655 0.11415 0.000001000.00000 51 D5 -0.07459 -0.02889 0.000001000.00000 52 D6 -0.01694 -0.05626 0.000001000.00000 53 D7 0.02891 0.01524 0.000001000.00000 54 D8 0.02783 0.01540 0.000001000.00000 55 D9 -0.01412 -0.00437 0.000001000.00000 56 D10 0.04115 0.01912 0.000001000.00000 57 D11 0.04007 0.01928 0.000001000.00000 58 D12 -0.00189 -0.00049 0.000001000.00000 59 D13 0.02885 0.00534 0.000001000.00000 60 D14 0.02777 0.00550 0.000001000.00000 61 D15 -0.01418 -0.01427 0.000001000.00000 62 D16 -0.05233 -0.01021 0.000001000.00000 63 D17 0.06414 0.06825 0.000001000.00000 64 D18 -0.14429 -0.12346 0.000001000.00000 65 D19 -0.11254 0.00874 0.000001000.00000 66 D20 0.00392 0.08720 0.000001000.00000 67 D21 -0.20450 -0.10451 0.000001000.00000 68 D22 -0.00061 0.00019 0.000001000.00000 69 D23 -0.00645 0.00685 0.000001000.00000 70 D24 0.00940 0.00649 0.000001000.00000 71 D25 -0.00426 -0.00492 0.000001000.00000 72 D26 -0.01010 0.00175 0.000001000.00000 73 D27 0.00576 0.00138 0.000001000.00000 74 D28 0.00126 -0.00512 0.000001000.00000 75 D29 -0.00458 0.00154 0.000001000.00000 76 D30 0.01127 0.00118 0.000001000.00000 77 D31 0.09588 0.02438 0.000001000.00000 78 D32 0.15594 0.01548 0.000001000.00000 79 D33 0.20187 0.13947 0.000001000.00000 80 D34 0.26193 0.13057 0.000001000.00000 81 D35 -0.02999 -0.06096 0.000001000.00000 82 D36 0.03008 -0.06986 0.000001000.00000 83 D37 -0.18263 -0.12590 0.000001000.00000 84 D38 0.07098 0.04342 0.000001000.00000 85 D39 -0.13178 -0.11777 0.000001000.00000 86 D40 -0.23968 -0.10944 0.000001000.00000 87 D41 0.01392 0.05988 0.000001000.00000 88 D42 -0.18884 -0.10131 0.000001000.00000 RFO step: Lambda0=1.108838673D-04 Lambda=-2.97488327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03095544 RMS(Int)= 0.00071405 Iteration 2 RMS(Cart)= 0.00064233 RMS(Int)= 0.00028982 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00028982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00119 0.00000 -0.00254 -0.00256 2.61055 R2 4.08949 -0.00352 0.00000 0.00580 0.00579 4.09528 R3 2.02984 -0.00039 0.00000 -0.00085 -0.00085 2.02899 R4 2.03571 -0.00228 0.00000 -0.00632 -0.00632 2.02939 R5 2.60146 -0.00384 0.00000 0.00601 0.00607 2.60753 R6 2.03577 -0.00060 0.00000 -0.00167 -0.00167 2.03410 R7 4.22541 -0.00037 0.00000 -0.06618 -0.06618 4.15924 R8 2.02905 -0.00014 0.00000 -0.00097 -0.00097 2.02808 R9 2.03286 -0.00092 0.00000 -0.00335 -0.00335 2.02950 R10 2.60146 -0.00344 0.00000 0.00513 0.00507 2.60653 R11 2.03221 -0.00064 0.00000 -0.00244 -0.00244 2.02977 R12 2.02851 0.00002 0.00000 -0.00065 -0.00065 2.02786 R13 2.61308 0.00180 0.00000 -0.00280 -0.00278 2.61030 R14 2.03600 -0.00064 0.00000 -0.00185 -0.00185 2.03415 R15 2.03799 -0.00313 0.00000 -0.00861 -0.00861 2.02938 R16 2.02976 -0.00051 0.00000 -0.00141 -0.00141 2.02835 A1 1.77644 0.00166 0.00000 0.00665 0.00666 1.78310 A2 2.09380 0.00018 0.00000 -0.00211 -0.00210 2.09170 A3 2.07169 -0.00076 0.00000 0.00435 0.00417 2.07586 A4 1.80954 -0.00175 0.00000 -0.02495 -0.02500 1.78454 A5 1.56989 0.00081 0.00000 0.01481 0.01476 1.58465 A6 2.00216 0.00018 0.00000 0.00013 0.00025 2.00241 A7 2.13845 -0.00269 0.00000 -0.00704 -0.00715 2.13130 A8 2.05620 -0.00028 0.00000 -0.00656 -0.00651 2.04968 A9 2.03334 0.00255 0.00000 0.01067 0.01068 2.04402 A10 1.74686 0.00185 0.00000 0.02512 0.02522 1.77208 A11 2.08618 0.00027 0.00000 0.01233 0.01218 2.09836 A12 2.08136 0.00083 0.00000 0.00247 0.00244 2.08380 A13 1.75286 -0.00096 0.00000 -0.02152 -0.02173 1.73113 A14 1.64810 -0.00418 0.00000 -0.06401 -0.06409 1.58402 A15 2.00685 0.00042 0.00000 0.01330 0.01171 2.01856 A16 1.75631 0.00108 0.00000 0.01099 0.01091 1.76722 A17 1.63812 -0.00378 0.00000 -0.05527 -0.05521 1.58291 A18 1.75722 -0.00085 0.00000 -0.01852 -0.01858 1.73864 A19 2.07608 0.00115 0.00000 0.00420 0.00379 2.07987 A20 2.08656 0.00040 0.00000 0.01434 0.01411 2.10067 A21 2.00954 0.00013 0.00000 0.01127 0.00994 2.01948 A22 2.13516 -0.00276 0.00000 -0.00916 -0.00911 2.12605 A23 2.03563 0.00245 0.00000 0.00946 0.00929 2.04492 A24 2.05618 -0.00008 0.00000 -0.00583 -0.00586 2.05032 A25 1.77811 0.00176 0.00000 0.00254 0.00252 1.78063 A26 1.56236 0.00121 0.00000 0.02704 0.02689 1.58925 A27 1.81687 -0.00233 0.00000 -0.03933 -0.03927 1.77759 A28 2.06247 -0.00043 0.00000 0.00572 0.00561 2.06807 A29 2.09446 0.00042 0.00000 0.00288 0.00253 2.09699 A30 2.00954 -0.00036 0.00000 -0.00264 -0.00233 2.00720 D1 1.21492 -0.00214 0.00000 -0.03980 -0.03975 1.17517 D2 -1.56331 -0.00137 0.00000 -0.03267 -0.03269 -1.59600 D3 -3.08693 -0.00305 0.00000 -0.06720 -0.06714 3.12912 D4 0.41803 -0.00228 0.00000 -0.06007 -0.06008 0.35795 D5 -0.46927 -0.00383 0.00000 -0.06217 -0.06215 -0.53142 D6 3.03569 -0.00306 0.00000 -0.05504 -0.05509 2.98060 D7 0.00430 0.00005 0.00000 0.01507 0.01514 0.01944 D8 -2.06792 0.00002 0.00000 0.00256 0.00247 -2.06545 D9 2.19344 0.00032 0.00000 0.00228 0.00253 2.19597 D10 -2.18019 -0.00014 0.00000 0.02512 0.02508 -2.15511 D11 2.03077 -0.00017 0.00000 0.01260 0.01241 2.04319 D12 0.00895 0.00012 0.00000 0.01232 0.01247 0.02143 D13 2.08759 -0.00034 0.00000 0.02386 0.02395 2.11154 D14 0.01537 -0.00038 0.00000 0.01135 0.01127 0.02665 D15 -2.00645 -0.00008 0.00000 0.01107 0.01133 -1.99511 D16 -1.20434 0.00213 0.00000 0.02069 0.02076 -1.18359 D17 -3.09258 0.00198 0.00000 0.02566 0.02566 -3.06692 D18 0.55716 -0.00145 0.00000 -0.03907 -0.03915 0.51801 D19 1.57831 0.00084 0.00000 0.01036 0.01040 1.58871 D20 -0.30993 0.00068 0.00000 0.01533 0.01531 -0.29462 D21 -2.94337 -0.00275 0.00000 -0.04940 -0.04951 -2.99288 D22 0.00413 -0.00011 0.00000 0.00462 0.00453 0.00865 D23 2.10579 0.00031 0.00000 -0.00317 -0.00346 2.10233 D24 -2.14432 -0.00062 0.00000 -0.00819 -0.00786 -2.15218 D25 2.14748 0.00048 0.00000 0.01907 0.01852 2.16599 D26 -2.03405 0.00091 0.00000 0.01128 0.01053 -2.02352 D27 -0.00097 -0.00003 0.00000 0.00626 0.00613 0.00516 D28 -2.10373 -0.00028 0.00000 0.01335 0.01377 -2.08996 D29 -0.00207 0.00015 0.00000 0.00555 0.00578 0.00371 D30 2.03101 -0.00079 0.00000 0.00054 0.00138 2.03239 D31 1.19416 -0.00198 0.00000 -0.01100 -0.01096 1.18320 D32 -1.58541 -0.00085 0.00000 0.00712 0.00724 -1.57817 D33 -0.55969 0.00150 0.00000 0.04642 0.04656 -0.51313 D34 2.94393 0.00263 0.00000 0.06454 0.06476 3.00868 D35 3.09405 -0.00214 0.00000 -0.02058 -0.02069 3.07336 D36 0.31448 -0.00101 0.00000 -0.00246 -0.00249 0.31199 D37 -1.20996 0.00166 0.00000 0.00565 0.00572 -1.20424 D38 0.46387 0.00394 0.00000 0.04011 0.04017 0.50404 D39 3.08118 0.00309 0.00000 0.05171 0.05175 3.13293 D40 1.56558 0.00100 0.00000 -0.00970 -0.00957 1.55601 D41 -3.04377 0.00329 0.00000 0.02477 0.02489 -3.01889 D42 -0.42646 0.00243 0.00000 0.03637 0.03647 -0.39000 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.148254 0.001800 NO RMS Displacement 0.030972 0.001200 NO Predicted change in Energy=-1.519118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693033 0.607993 1.110695 2 6 0 -0.030581 -0.562140 0.985941 3 6 0 0.377676 -1.593061 0.164659 4 6 0 0.133166 -0.691292 -1.828156 5 6 0 -0.324891 0.567578 -1.499615 6 6 0 0.477990 1.489887 -0.857164 7 1 0 0.335482 1.391591 1.751750 8 1 0 -1.072543 -0.531968 1.254340 9 1 0 -1.390613 0.698350 -1.423259 10 1 0 1.539133 1.443757 -1.015617 11 1 0 0.096471 2.465003 -0.621181 12 1 0 1.760164 0.573853 0.995165 13 1 0 -0.241734 -2.460213 0.037501 14 1 0 1.426240 -1.740253 -0.014922 15 1 0 1.178085 -0.830957 -2.033931 16 1 0 -0.528634 -1.410895 -2.270575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.416417 1.379846 0.000000 4 C 3.261662 2.821814 2.200973 0.000000 5 C 2.802057 2.746065 2.816340 1.379315 0.000000 6 C 2.167130 2.804727 3.249423 2.412317 1.381310 7 H 1.073695 2.130148 3.380649 4.146693 3.418548 8 H 2.106515 1.076398 2.101537 3.313744 3.058146 9 H 3.281870 3.040192 3.301347 2.101654 1.076427 10 H 2.436307 3.239423 3.458945 2.682425 2.115781 11 H 2.608404 3.429661 4.143006 3.379398 2.132935 12 H 1.073909 2.120692 2.701209 3.495548 3.251372 13 H 3.382222 2.132324 1.073215 2.598135 3.396640 14 H 2.705340 2.124148 1.073966 2.461743 3.255282 15 H 3.492067 3.263857 2.460743 1.074107 2.121399 16 H 4.123271 3.401961 2.604792 1.073099 2.133131 6 7 8 9 10 6 C 0.000000 7 H 2.614652 0.000000 8 H 3.309154 2.435166 0.000000 9 H 2.106816 3.679766 2.963847 0.000000 10 H 1.073899 3.018248 3.984602 3.050445 0.000000 11 H 1.073357 2.615367 3.723709 2.444547 1.811021 12 H 2.431915 1.808545 3.051925 3.973873 2.202006 13 H 4.113602 4.255376 2.426741 3.664733 4.418318 14 H 3.470210 3.757570 3.052032 3.983072 3.339470 15 H 2.694668 4.470021 3.995929 3.051214 2.518263 16 H 3.380172 4.977924 3.673333 2.431022 3.741607 11 12 13 14 15 11 H 0.000000 12 H 2.992807 0.000000 13 H 4.980562 3.759026 0.000000 14 H 4.451967 2.546933 1.817479 0.000000 15 H 3.745545 3.389356 2.993525 2.228183 0.000000 16 H 4.258385 4.454534 2.551586 3.002995 1.818025 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 -1.108018 -1.188937 -0.174961 2 6 0 -1.375077 0.028411 0.420970 3 6 0 -1.072520 1.227161 -0.191757 4 6 0 1.128014 1.185636 -0.177361 5 6 0 1.370368 -0.029390 0.428845 6 6 0 1.058765 -1.225666 -0.187470 7 1 0 -1.348277 -2.100023 0.339840 8 1 0 -1.496758 0.041054 1.490394 9 1 0 1.466139 -0.033272 1.500996 10 1 0 1.071674 -1.267752 -1.260466 11 1 0 1.266262 -2.156215 0.305600 12 1 0 -1.130269 -1.259007 -1.246351 13 1 0 -1.229802 2.153683 0.326519 14 1 0 -1.078569 1.287341 -1.264018 15 1 0 1.149241 1.249292 -1.249370 16 1 0 1.321169 2.101612 0.347254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162934 3.7208873 2.3698314 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 228.3635881301 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.000039 0.001894 0.015278 Ang= -1.76 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) = -231.601760059 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.000667343 0.003757964 -0.005385367 2 6 0.001464104 -0.007796510 -0.001690360 3 6 -0.002630347 0.005713110 0.001732759 4 6 -0.001646427 0.004783466 0.004034409 5 6 0.000961976 -0.005906428 -0.004134529 6 6 0.001486292 -0.001913641 0.006249185 7 1 -0.000808094 0.000796459 -0.001455087 8 1 0.000673879 -0.000720848 0.002451425 9 1 0.000112028 0.001924523 -0.003311735 10 1 0.000118166 0.001725305 -0.001939467 11 1 -0.000551510 -0.000590050 0.001865835 12 1 0.000438189 -0.000770668 0.001758120 13 1 0.000491680 -0.000240440 0.000710282 14 1 -0.000281076 -0.000749260 0.000673494 15 1 -0.000675940 -0.000191757 -0.001329234 16 1 0.000179737 0.000178775 -0.000229730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007796510 RMS 0.002644668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005793675 RMS 0.001243686 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 --- -0.06942 0.00588 0.01453 0.01948 0.03256 Eigenvalues --- 0.03556 0.04028 0.05192 0.05316 0.06148 Eigenvalues --- 0.06240 0.06380 0.06616 0.07115 0.07832 Eigenvalues --- 0.07893 0.08214 0.08342 0.08671 0.08752 Eigenvalues --- 0.10185 0.11954 0.14937 0.14998 0.15465 Eigenvalues --- 0.15940 0.19105 0.22187 0.34333 0.34342 Eigenvalues --- 0.34435 0.34437 0.34442 0.34526 0.34536 Eigenvalues --- 0.34563 0.34598 0.34670 0.38477 0.40415 Eigenvalues --- 0.41415 0.440941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D34 D33 D18 1 0.69803 -0.34875 0.17243 0.17150 -0.15039 A26 R10 R5 D21 D37 1 0.14613 -0.14028 -0.14024 -0.13378 -0.13144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05379 0.10861 0.00359 -0.06942 2 R2 -0.05510 -0.34875 0.00057 0.00588 3 R3 -0.00073 0.00163 -0.00067 0.01453 4 R4 -0.00194 0.00215 -0.00075 0.01948 5 R5 -0.07675 -0.14024 0.00185 0.03256 6 R6 -0.00440 0.00067 -0.00210 0.03556 7 R7 0.61077 0.69803 -0.00080 0.04028 8 R8 -0.00964 -0.00170 0.00016 0.05192 9 R9 -0.00995 -0.00286 -0.00055 0.05316 10 R10 -0.07401 -0.14028 0.00043 0.06148 11 R11 -0.00991 -0.00287 -0.00054 0.06240 12 R12 -0.00968 -0.00186 -0.00021 0.06380 13 R13 0.05328 0.10759 0.00017 0.06616 14 R14 -0.00439 0.00068 0.00126 0.07115 15 R15 -0.00194 0.00340 -0.00051 0.07832 16 R16 -0.00082 0.00021 0.00102 0.07893 17 A1 0.01814 0.06643 -0.00015 0.08214 18 A2 -0.02922 -0.03314 -0.00024 0.08342 19 A3 -0.03600 -0.03423 0.00109 0.08671 20 A4 0.02666 -0.00852 -0.00186 0.08752 21 A5 0.14521 0.10027 0.00334 0.10185 22 A6 -0.02709 -0.01045 0.00227 0.11954 23 A7 -0.01167 0.02913 -0.00069 0.14937 24 A8 -0.01368 -0.03406 0.00018 0.14998 25 A9 0.00553 0.01279 -0.00159 0.15465 26 A10 -0.07999 -0.12819 -0.00240 0.15940 27 A11 0.04294 0.04397 0.00051 0.19105 28 A12 0.01978 0.03455 -0.00196 0.22187 29 A13 -0.06615 -0.01388 -0.00054 0.34333 30 A14 -0.05079 -0.06839 -0.00005 0.34342 31 A15 0.02174 0.01219 0.00011 0.34435 32 A16 -0.13544 -0.12829 0.00006 0.34437 33 A17 -0.03533 -0.07042 0.00002 0.34442 34 A18 -0.04564 -0.02100 -0.00009 0.34526 35 A19 0.02007 0.03560 -0.00009 0.34536 36 A20 0.04854 0.04531 0.00066 0.34563 37 A21 0.02564 0.01410 -0.00008 0.34598 38 A22 -0.01405 0.01968 0.00034 0.34670 39 A23 0.00699 0.01244 0.00089 0.38477 40 A24 -0.01381 -0.03019 -0.00097 0.40415 41 A25 0.00626 0.04716 0.00512 0.41415 42 A26 0.23110 0.14613 -0.00685 0.44094 43 A27 -0.03969 -0.04505 0.000001000.00000 44 A28 -0.05265 -0.03091 0.000001000.00000 45 A29 -0.02798 -0.02826 0.000001000.00000 46 A30 -0.01195 -0.01129 0.000001000.00000 47 D1 0.08599 0.08482 0.000001000.00000 48 D2 0.14550 0.05875 0.000001000.00000 49 D3 0.11836 0.10574 0.000001000.00000 50 D4 0.17787 0.07966 0.000001000.00000 51 D5 -0.08542 -0.06245 0.000001000.00000 52 D6 -0.02591 -0.08853 0.000001000.00000 53 D7 0.03151 0.02835 0.000001000.00000 54 D8 0.02603 0.01632 0.000001000.00000 55 D9 -0.01275 -0.00193 0.000001000.00000 56 D10 0.04529 0.04102 0.000001000.00000 57 D11 0.03981 0.02899 0.000001000.00000 58 D12 0.00103 0.01074 0.000001000.00000 59 D13 0.03413 0.02802 0.000001000.00000 60 D14 0.02865 0.01599 0.000001000.00000 61 D15 -0.01014 -0.00227 0.000001000.00000 62 D16 -0.04882 -0.00299 0.000001000.00000 63 D17 0.06920 0.08325 0.000001000.00000 64 D18 -0.15088 -0.15039 0.000001000.00000 65 D19 -0.11197 0.01362 0.000001000.00000 66 D20 0.00604 0.09986 0.000001000.00000 67 D21 -0.21404 -0.13378 0.000001000.00000 68 D22 -0.00027 0.00426 0.000001000.00000 69 D23 -0.00543 0.00767 0.000001000.00000 70 D24 0.00938 0.00627 0.000001000.00000 71 D25 -0.00391 0.00426 0.000001000.00000 72 D26 -0.00908 0.00767 0.000001000.00000 73 D27 0.00574 0.00627 0.000001000.00000 74 D28 0.00250 0.00259 0.000001000.00000 75 D29 -0.00267 0.00600 0.000001000.00000 76 D30 0.01214 0.00460 0.000001000.00000 77 D31 0.09428 0.02288 0.000001000.00000 78 D32 0.15854 0.02380 0.000001000.00000 79 D33 0.21002 0.17150 0.000001000.00000 80 D34 0.27428 0.17243 0.000001000.00000 81 D35 -0.03462 -0.07221 0.000001000.00000 82 D36 0.02965 -0.07128 0.000001000.00000 83 D37 -0.18140 -0.13144 0.000001000.00000 84 D38 0.07830 0.05841 0.000001000.00000 85 D39 -0.12368 -0.09586 0.000001000.00000 86 D40 -0.24156 -0.12351 0.000001000.00000 87 D41 0.01815 0.06634 0.000001000.00000 88 D42 -0.18383 -0.08794 0.000001000.00000 RFO step: Lambda0=1.849258269D-04 Lambda=-8.51711636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527810 RMS(Int)= 0.00016568 Iteration 2 RMS(Cart)= 0.00018279 RMS(Int)= 0.00004139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00234 0.00000 -0.00217 -0.00218 2.60837 R2 4.09528 -0.00339 0.00000 0.00217 0.00216 4.09744 R3 2.02899 -0.00002 0.00000 0.00022 0.00022 2.02921 R4 2.02939 0.00027 0.00000 0.00142 0.00142 2.03082 R5 2.60753 -0.00579 0.00000 -0.00126 -0.00124 2.60629 R6 2.03410 -0.00006 0.00000 -0.00023 -0.00023 2.03387 R7 4.15924 0.00230 0.00000 -0.03669 -0.03668 4.12256 R8 2.02808 -0.00017 0.00000 -0.00059 -0.00059 2.02750 R9 2.02950 -0.00028 0.00000 -0.00105 -0.00105 2.02845 R10 2.60653 -0.00505 0.00000 0.00114 0.00112 2.60765 R11 2.02977 -0.00038 0.00000 -0.00139 -0.00139 2.02838 R12 2.02786 -0.00014 0.00000 -0.00044 -0.00044 2.02742 R13 2.61030 0.00211 0.00000 -0.00427 -0.00426 2.60603 R14 2.03415 -0.00011 0.00000 -0.00050 -0.00050 2.03365 R15 2.02938 0.00033 0.00000 0.00166 0.00166 2.03104 R16 2.02835 0.00007 0.00000 0.00070 0.00070 2.02905 A1 1.78310 0.00131 0.00000 0.00716 0.00710 1.79021 A2 2.09170 -0.00008 0.00000 -0.00496 -0.00493 2.08676 A3 2.07586 -0.00033 0.00000 0.00779 0.00774 2.08360 A4 1.78454 -0.00104 0.00000 -0.01629 -0.01630 1.76824 A5 1.58465 0.00019 0.00000 0.00301 0.00297 1.58762 A6 2.00241 0.00016 0.00000 0.00059 0.00058 2.00299 A7 2.13130 -0.00098 0.00000 -0.00414 -0.00416 2.12714 A8 2.04968 0.00018 0.00000 0.00323 0.00323 2.05291 A9 2.04402 0.00064 0.00000 0.00333 0.00333 2.04735 A10 1.77208 0.00042 0.00000 0.01298 0.01297 1.78506 A11 2.09836 -0.00032 0.00000 0.00070 0.00048 2.09884 A12 2.08380 0.00007 0.00000 -0.00811 -0.00812 2.07568 A13 1.73113 0.00109 0.00000 0.01228 0.01222 1.74335 A14 1.58402 -0.00046 0.00000 -0.00461 -0.00456 1.57945 A15 2.01856 -0.00021 0.00000 -0.00190 -0.00193 2.01663 A16 1.76722 0.00082 0.00000 0.01170 0.01166 1.77888 A17 1.58291 -0.00042 0.00000 -0.00244 -0.00237 1.58053 A18 1.73864 0.00061 0.00000 0.01122 0.01119 1.74983 A19 2.07987 0.00016 0.00000 -0.00521 -0.00526 2.07462 A20 2.10067 -0.00033 0.00000 -0.00118 -0.00133 2.09933 A21 2.01948 -0.00027 0.00000 -0.00277 -0.00282 2.01666 A22 2.12605 -0.00106 0.00000 -0.00570 -0.00570 2.12035 A23 2.04492 0.00066 0.00000 0.00455 0.00453 2.04945 A24 2.05032 0.00029 0.00000 0.00294 0.00294 2.05326 A25 1.78063 0.00096 0.00000 0.00274 0.00272 1.78334 A26 1.58925 0.00026 0.00000 0.00647 0.00642 1.59567 A27 1.77759 -0.00071 0.00000 -0.01726 -0.01725 1.76034 A28 2.06807 -0.00010 0.00000 0.00662 0.00661 2.07468 A29 2.09699 -0.00006 0.00000 -0.00128 -0.00134 2.09565 A30 2.00720 -0.00011 0.00000 -0.00102 -0.00100 2.00620 D1 1.17517 -0.00094 0.00000 -0.02692 -0.02690 1.14827 D2 -1.59600 -0.00063 0.00000 -0.03509 -0.03507 -1.63107 D3 3.12912 -0.00135 0.00000 -0.04442 -0.04441 3.08471 D4 0.35795 -0.00103 0.00000 -0.05259 -0.05258 0.30537 D5 -0.53142 -0.00184 0.00000 -0.03696 -0.03697 -0.56839 D6 2.98060 -0.00153 0.00000 -0.04513 -0.04515 2.93546 D7 0.01944 0.00000 0.00000 0.01516 0.01517 0.03461 D8 -2.06545 -0.00010 0.00000 0.00629 0.00628 -2.05917 D9 2.19597 0.00004 0.00000 0.00788 0.00790 2.20388 D10 -2.15511 -0.00003 0.00000 0.02438 0.02439 -2.13072 D11 2.04319 -0.00013 0.00000 0.01551 0.01550 2.05869 D12 0.02143 0.00001 0.00000 0.01709 0.01712 0.03855 D13 2.11154 -0.00011 0.00000 0.02497 0.02499 2.13652 D14 0.02665 -0.00022 0.00000 0.01610 0.01610 0.04274 D15 -1.99511 -0.00008 0.00000 0.01769 0.01771 -1.97740 D16 -1.18359 0.00148 0.00000 0.01147 0.01150 -1.17209 D17 -3.06692 -0.00002 0.00000 -0.01266 -0.01265 -3.07957 D18 0.51801 0.00121 0.00000 0.01148 0.01145 0.52946 D19 1.58871 0.00108 0.00000 0.01960 0.01963 1.60834 D20 -0.29462 -0.00042 0.00000 -0.00452 -0.00451 -0.29913 D21 -2.99288 0.00081 0.00000 0.01961 0.01958 -2.97329 D22 0.00865 -0.00004 0.00000 0.01040 0.01040 0.01905 D23 2.10233 0.00013 0.00000 0.00597 0.00593 2.10826 D24 -2.15218 -0.00017 0.00000 0.00376 0.00367 -2.14851 D25 2.16599 0.00015 0.00000 0.01976 0.01986 2.18585 D26 -2.02352 0.00032 0.00000 0.01533 0.01539 -2.00813 D27 0.00516 0.00001 0.00000 0.01312 0.01313 0.01829 D28 -2.08996 -0.00005 0.00000 0.01812 0.01817 -2.07179 D29 0.00371 0.00011 0.00000 0.01370 0.01370 0.01741 D30 2.03239 -0.00019 0.00000 0.01148 0.01144 2.04383 D31 1.18320 -0.00137 0.00000 -0.01551 -0.01549 1.16772 D32 -1.57817 -0.00111 0.00000 -0.02152 -0.02150 -1.59966 D33 -0.51313 -0.00140 0.00000 -0.01810 -0.01806 -0.53119 D34 3.00868 -0.00115 0.00000 -0.02411 -0.02407 2.98462 D35 3.07336 -0.00020 0.00000 0.00577 0.00576 3.07912 D36 0.31199 0.00006 0.00000 -0.00023 -0.00025 0.31174 D37 -1.20424 0.00138 0.00000 0.00761 0.00764 -1.19660 D38 0.50404 0.00220 0.00000 0.01871 0.01874 0.52278 D39 3.13293 0.00160 0.00000 0.02773 0.02775 -3.12250 D40 1.55601 0.00119 0.00000 0.01396 0.01399 1.57000 D41 -3.01889 0.00202 0.00000 0.02506 0.02508 -2.99381 D42 -0.39000 0.00142 0.00000 0.03408 0.03409 -0.35591 Item Value Threshold Converged? Maximum Force 0.005794 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.058417 0.001800 NO RMS Displacement 0.015260 0.001200 NO Predicted change in Energy=-3.422383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688427 0.605504 1.110527 2 6 0 -0.028043 -0.568248 0.991458 3 6 0 0.377258 -1.587295 0.155136 4 6 0 0.125232 -0.694772 -1.819478 5 6 0 -0.323476 0.571621 -1.504747 6 6 0 0.486663 1.483699 -0.861647 7 1 0 0.311461 1.395535 1.732474 8 1 0 -1.063333 -0.552927 1.285253 9 1 0 -1.387709 0.719763 -1.444888 10 1 0 1.548619 1.437034 -1.020456 11 1 0 0.108436 2.457085 -0.611933 12 1 0 1.758207 0.582644 1.010785 13 1 0 -0.228892 -2.464960 0.039325 14 1 0 1.426167 -1.721567 -0.029165 15 1 0 1.168226 -0.837839 -2.028813 16 1 0 -0.538799 -1.408043 -2.268199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380291 0.000000 3 C 2.412046 1.379188 0.000000 4 C 3.254664 2.817954 2.181563 0.000000 5 C 2.804417 2.760004 2.811968 1.379909 0.000000 6 C 2.168273 2.812368 3.236793 2.407034 1.379054 7 H 1.073811 2.126220 3.374848 4.125582 3.400232 8 H 2.107405 1.076278 2.102946 3.327486 3.097757 9 H 3.294471 3.073019 3.316278 2.104808 1.076160 10 H 2.443862 3.248818 3.449735 2.684970 2.118541 11 H 2.594535 3.426679 4.125248 3.375300 2.130408 12 H 1.074662 2.124998 2.710681 3.508388 3.265183 13 H 3.378860 2.131763 1.072905 2.591161 3.407921 14 H 2.694145 2.118146 1.073409 2.439664 3.239955 15 H 3.488395 3.259720 2.440686 1.073371 2.118112 16 H 4.120224 3.404628 2.596891 1.072866 2.132673 6 7 8 9 10 6 C 0.000000 7 H 2.601525 0.000000 8 H 3.340587 2.426226 0.000000 9 H 2.106429 3.665989 3.029625 0.000000 10 H 1.074778 3.018428 4.012298 3.052318 0.000000 11 H 1.073728 2.581540 3.746002 2.439376 1.811497 12 H 2.436129 1.809613 3.053840 3.993233 2.213560 13 H 4.112867 4.249959 2.429917 3.699756 4.416813 14 H 3.442300 3.749969 3.048118 3.985256 3.312765 15 H 2.686325 4.457497 4.005504 3.049573 2.517247 16 H 3.375223 4.958667 3.692341 2.434347 3.742812 11 12 13 14 15 11 H 0.000000 12 H 2.978000 0.000000 13 H 4.976389 3.765658 0.000000 14 H 4.420087 2.549732 1.815639 0.000000 15 H 3.739950 3.406611 2.979371 2.201386 0.000000 16 H 4.254567 4.471107 2.556909 2.995441 1.815591 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 -1.110068 -1.185727 -0.169331 2 6 0 -1.383396 0.033498 0.417170 3 6 0 -1.059594 1.225642 -0.196103 4 6 0 1.121401 1.183530 -0.169582 5 6 0 1.375769 -0.033550 0.428882 6 6 0 1.057761 -1.222546 -0.193170 7 1 0 -1.330270 -2.091391 0.363917 8 1 0 -1.536087 0.051782 1.482406 9 1 0 1.491941 -0.045203 1.498690 10 1 0 1.071940 -1.266446 -1.266958 11 1 0 1.249681 -2.156366 0.300835 12 1 0 -1.141438 -1.274697 -1.239845 13 1 0 -1.232004 2.157060 0.307742 14 1 0 -1.054926 1.273406 -1.268438 15 1 0 1.146156 1.249568 -1.240634 16 1 0 1.323766 2.097211 0.355088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324210 3.7214418 2.3726888 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 228.5176956090 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000474 0.000525 0.000818 Ang= 0.12 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=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) = -231.602248220 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000002009 0.003513565 -0.003015007 2 6 0.001038835 -0.004402368 -0.000391451 3 6 -0.001278186 0.003313897 -0.000478533 4 6 -0.001219403 0.002180344 0.003872240 5 6 0.001120154 -0.004011989 -0.003014308 6 6 0.000782894 0.000298173 0.005076341 7 1 0.000068057 0.000326646 -0.000358360 8 1 0.000366935 -0.000077711 0.001197499 9 1 0.000094277 0.001371952 -0.002312792 10 1 -0.000603029 0.000877927 -0.001153162 11 1 -0.000191833 -0.000436652 0.000925144 12 1 -0.000465477 -0.000716413 0.000514235 13 1 0.000214768 -0.000436650 0.000464354 14 1 0.000245035 -0.001366069 0.000656816 15 1 -0.000139824 -0.000340000 -0.001680164 16 1 -0.000031194 -0.000094653 -0.000302853 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076341 RMS 0.001758921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190149 RMS 0.000702491 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06521 0.00691 0.01491 0.01912 0.02746 Eigenvalues --- 0.03607 0.04039 0.05136 0.05261 0.06112 Eigenvalues --- 0.06263 0.06380 0.06563 0.07141 0.07838 Eigenvalues --- 0.07913 0.08238 0.08312 0.08665 0.08739 Eigenvalues --- 0.09964 0.11898 0.14930 0.15021 0.15475 Eigenvalues --- 0.15903 0.19131 0.22219 0.34338 0.34342 Eigenvalues --- 0.34435 0.34437 0.34442 0.34526 0.34536 Eigenvalues --- 0.34563 0.34598 0.34667 0.38485 0.40418 Eigenvalues --- 0.41107 0.438941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 D18 1 0.68332 -0.34034 0.18215 0.18045 -0.16279 A26 D37 D21 R5 R10 1 0.15533 -0.14118 -0.13757 -0.13720 -0.13603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 0.10477 0.00120 -0.06521 2 R2 -0.04539 -0.34034 0.00093 0.00691 3 R3 -0.00120 0.00163 0.00071 0.01491 4 R4 -0.00223 0.00370 -0.00093 0.01912 5 R5 -0.07908 -0.13720 0.00179 0.02746 6 R6 -0.00491 0.00061 0.00057 0.03607 7 R7 0.60787 0.68332 -0.00024 0.04039 8 R8 -0.01039 -0.00256 0.00047 0.05136 9 R9 -0.01080 -0.00430 -0.00028 0.05261 10 R10 -0.07616 -0.13603 0.00073 0.06112 11 R11 -0.01081 -0.00422 -0.00021 0.06263 12 R12 -0.01040 -0.00273 -0.00001 0.06380 13 R13 0.05246 0.10169 0.00002 0.06563 14 R14 -0.00494 0.00053 0.00070 0.07141 15 R15 -0.00219 0.00489 -0.00066 0.07838 16 R16 -0.00123 0.00062 0.00063 0.07913 17 A1 0.02061 0.06730 -0.00032 0.08238 18 A2 -0.02961 -0.03775 -0.00078 0.08312 19 A3 -0.03644 -0.02687 0.00074 0.08665 20 A4 0.02332 -0.01804 -0.00129 0.08739 21 A5 0.14751 0.10569 -0.00239 0.09964 22 A6 -0.02587 -0.01031 0.00146 0.11898 23 A7 -0.01393 0.02647 -0.00088 0.14930 24 A8 -0.01326 -0.03024 0.00059 0.15021 25 A9 0.00628 0.01390 -0.00150 0.15475 26 A10 -0.07380 -0.12247 -0.00115 0.15903 27 A11 0.04608 0.05163 0.00042 0.19131 28 A12 0.02041 0.03018 0.00052 0.22219 29 A13 -0.06684 -0.01555 0.00032 0.34338 30 A14 -0.05825 -0.08203 0.00008 0.34342 31 A15 0.02314 0.01752 0.00012 0.34435 32 A16 -0.13236 -0.12690 -0.00007 0.34437 33 A17 -0.04149 -0.08197 -0.00012 0.34442 34 A18 -0.04554 -0.02108 0.00012 0.34526 35 A19 0.02159 0.03348 0.00003 0.34536 36 A20 0.05179 0.05181 -0.00042 0.34563 37 A21 0.02703 0.01895 0.00000 0.34598 38 A22 -0.01556 0.01550 -0.00042 0.34667 39 A23 0.00724 0.01494 -0.00036 0.38485 40 A24 -0.01399 -0.02789 0.00029 0.40418 41 A25 0.00723 0.04452 0.00372 0.41107 42 A26 0.23720 0.15533 -0.00187 0.43894 43 A27 -0.04585 -0.05831 0.000001000.00000 44 A28 -0.05344 -0.02420 0.000001000.00000 45 A29 -0.02851 -0.03107 0.000001000.00000 46 A30 -0.00960 -0.01051 0.000001000.00000 47 D1 0.07642 0.06909 0.000001000.00000 48 D2 0.14048 0.03507 0.000001000.00000 49 D3 0.10604 0.07618 0.000001000.00000 50 D4 0.17010 0.04216 0.000001000.00000 51 D5 -0.10003 -0.08872 0.000001000.00000 52 D6 -0.03597 -0.12274 0.000001000.00000 53 D7 0.03588 0.04614 0.000001000.00000 54 D8 0.02756 0.02343 0.000001000.00000 55 D9 -0.01045 0.00627 0.000001000.00000 56 D10 0.05086 0.06845 0.000001000.00000 57 D11 0.04254 0.04575 0.000001000.00000 58 D12 0.00452 0.02858 0.000001000.00000 59 D13 0.04086 0.05682 0.000001000.00000 60 D14 0.03254 0.03411 0.000001000.00000 61 D15 -0.00548 0.01695 0.000001000.00000 62 D16 -0.04381 -0.00310 0.000001000.00000 63 D17 0.07004 0.07870 0.000001000.00000 64 D18 -0.14979 -0.16279 0.000001000.00000 65 D19 -0.11149 0.02212 0.000001000.00000 66 D20 0.00235 0.10392 0.000001000.00000 67 D21 -0.21748 -0.13757 0.000001000.00000 68 D22 0.00124 0.01361 0.000001000.00000 69 D23 -0.00426 0.01102 0.000001000.00000 70 D24 0.01025 0.01136 0.000001000.00000 71 D25 -0.00070 0.01980 0.000001000.00000 72 D26 -0.00620 0.01721 0.000001000.00000 73 D27 0.00830 0.01755 0.000001000.00000 74 D28 0.00499 0.01992 0.000001000.00000 75 D29 -0.00050 0.01733 0.000001000.00000 76 D30 0.01400 0.01767 0.000001000.00000 77 D31 0.09051 0.02121 0.000001000.00000 78 D32 0.15995 0.01952 0.000001000.00000 79 D33 0.21037 0.18215 0.000001000.00000 80 D34 0.27981 0.18045 0.000001000.00000 81 D35 -0.03535 -0.07061 0.000001000.00000 82 D36 0.03409 -0.07230 0.000001000.00000 83 D37 -0.17877 -0.14118 0.000001000.00000 84 D38 0.08952 0.06123 0.000001000.00000 85 D39 -0.11436 -0.08622 0.000001000.00000 86 D40 -0.24402 -0.13068 0.000001000.00000 87 D41 0.02428 0.07172 0.000001000.00000 88 D42 -0.17960 -0.07572 0.000001000.00000 RFO step: Lambda0=2.212507932D-05 Lambda=-5.33426737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01731782 RMS(Int)= 0.00017656 Iteration 2 RMS(Cart)= 0.00019392 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60837 0.00185 0.00000 0.00222 0.00223 2.61060 R2 4.09744 -0.00219 0.00000 -0.01495 -0.01495 4.08249 R3 2.02921 0.00001 0.00000 0.00044 0.00044 2.02965 R4 2.03082 -0.00050 0.00000 -0.00205 -0.00205 2.02877 R5 2.60629 -0.00178 0.00000 0.00248 0.00248 2.60877 R6 2.03387 -0.00003 0.00000 -0.00015 -0.00015 2.03372 R7 4.12256 0.00087 0.00000 -0.01693 -0.01694 4.10562 R8 2.02750 0.00019 0.00000 0.00106 0.00106 2.02855 R9 2.02845 0.00030 0.00000 0.00157 0.00157 2.03002 R10 2.60765 -0.00209 0.00000 0.00215 0.00215 2.60980 R11 2.02838 0.00024 0.00000 0.00117 0.00117 2.02954 R12 2.02742 0.00021 0.00000 0.00123 0.00123 2.02866 R13 2.60603 0.00217 0.00000 0.00244 0.00244 2.60848 R14 2.03365 -0.00003 0.00000 -0.00030 -0.00030 2.03334 R15 2.03104 -0.00046 0.00000 -0.00178 -0.00178 2.02926 R16 2.02905 -0.00011 0.00000 -0.00003 -0.00003 2.02903 A1 1.79021 0.00059 0.00000 0.00915 0.00903 1.79923 A2 2.08676 0.00011 0.00000 -0.00249 -0.00246 2.08431 A3 2.08360 -0.00041 0.00000 0.00058 0.00055 2.08415 A4 1.76824 -0.00022 0.00000 -0.00755 -0.00749 1.76075 A5 1.58762 -0.00007 0.00000 0.00295 0.00297 1.59060 A6 2.00299 0.00012 0.00000 -0.00037 -0.00038 2.00261 A7 2.12714 0.00040 0.00000 0.00398 0.00391 2.13105 A8 2.05291 -0.00069 0.00000 -0.00519 -0.00519 2.04772 A9 2.04735 0.00021 0.00000 0.00396 0.00398 2.05133 A10 1.78506 -0.00007 0.00000 0.00535 0.00523 1.79029 A11 2.09884 -0.00029 0.00000 -0.00043 -0.00053 2.09831 A12 2.07568 0.00028 0.00000 -0.00164 -0.00168 2.07399 A13 1.74335 0.00082 0.00000 0.01241 0.01246 1.75581 A14 1.57945 0.00019 0.00000 0.00307 0.00309 1.58254 A15 2.01663 -0.00041 0.00000 -0.00762 -0.00770 2.00892 A16 1.77888 0.00049 0.00000 0.00959 0.00946 1.78834 A17 1.58053 -0.00002 0.00000 0.00099 0.00101 1.58154 A18 1.74983 0.00051 0.00000 0.01220 0.01228 1.76211 A19 2.07462 0.00028 0.00000 0.00137 0.00131 2.07593 A20 2.09933 -0.00037 0.00000 -0.00441 -0.00454 2.09479 A21 2.01666 -0.00036 0.00000 -0.00749 -0.00756 2.00910 A22 2.12035 0.00040 0.00000 0.00505 0.00497 2.12533 A23 2.04945 0.00003 0.00000 0.00259 0.00261 2.05206 A24 2.05326 -0.00047 0.00000 -0.00428 -0.00428 2.04898 A25 1.78334 0.00038 0.00000 0.00489 0.00477 1.78811 A26 1.59567 0.00011 0.00000 0.01195 0.01199 1.60766 A27 1.76034 -0.00014 0.00000 -0.01389 -0.01383 1.74652 A28 2.07468 -0.00036 0.00000 -0.00164 -0.00169 2.07299 A29 2.09565 0.00020 0.00000 0.00183 0.00185 2.09750 A30 2.00620 -0.00003 0.00000 -0.00158 -0.00154 2.00466 D1 1.14827 -0.00060 0.00000 -0.02539 -0.02541 1.12285 D2 -1.63107 -0.00041 0.00000 -0.03472 -0.03470 -1.66577 D3 3.08471 -0.00041 0.00000 -0.02952 -0.02956 3.05514 D4 0.30537 -0.00022 0.00000 -0.03885 -0.03885 0.26652 D5 -0.56839 -0.00075 0.00000 -0.03458 -0.03458 -0.60297 D6 2.93546 -0.00056 0.00000 -0.04391 -0.04387 2.89159 D7 0.03461 -0.00013 0.00000 0.01768 0.01769 0.05230 D8 -2.05917 0.00015 0.00000 0.01549 0.01544 -2.04373 D9 2.20388 0.00018 0.00000 0.01609 0.01609 2.21996 D10 -2.13072 -0.00040 0.00000 0.01988 0.01991 -2.11081 D11 2.05869 -0.00011 0.00000 0.01769 0.01766 2.07635 D12 0.03855 -0.00009 0.00000 0.01829 0.01831 0.05685 D13 2.13652 -0.00048 0.00000 0.02045 0.02048 2.15700 D14 0.04274 -0.00020 0.00000 0.01825 0.01823 0.06097 D15 -1.97740 -0.00017 0.00000 0.01886 0.01888 -1.95852 D16 -1.17209 0.00091 0.00000 0.00875 0.00879 -1.16330 D17 -3.07957 0.00007 0.00000 -0.01012 -0.01008 -3.08964 D18 0.52946 0.00117 0.00000 0.01502 0.01500 0.54446 D19 1.60834 0.00054 0.00000 0.01625 0.01629 1.62463 D20 -0.29913 -0.00030 0.00000 -0.00262 -0.00258 -0.30171 D21 -2.97329 0.00080 0.00000 0.02252 0.02250 -2.95080 D22 0.01905 -0.00002 0.00000 0.01863 0.01864 0.03769 D23 2.10826 0.00033 0.00000 0.02155 0.02153 2.12978 D24 -2.14851 0.00001 0.00000 0.01533 0.01527 -2.13324 D25 2.18585 -0.00005 0.00000 0.02481 0.02485 2.21070 D26 -2.00813 0.00031 0.00000 0.02773 0.02774 -1.98039 D27 0.01829 -0.00002 0.00000 0.02150 0.02148 0.03977 D28 -2.07179 -0.00035 0.00000 0.01882 0.01886 -2.05294 D29 0.01741 0.00000 0.00000 0.02174 0.02175 0.03916 D30 2.04383 -0.00032 0.00000 0.01551 0.01549 2.05932 D31 1.16772 -0.00104 0.00000 -0.02588 -0.02591 1.14181 D32 -1.59966 -0.00083 0.00000 -0.03499 -0.03500 -1.63466 D33 -0.53119 -0.00139 0.00000 -0.03303 -0.03301 -0.56420 D34 2.98462 -0.00118 0.00000 -0.04213 -0.04211 2.94251 D35 3.07912 -0.00023 0.00000 -0.00605 -0.00611 3.07301 D36 0.31174 -0.00001 0.00000 -0.01515 -0.01521 0.29653 D37 -1.19660 0.00107 0.00000 0.00973 0.00978 -1.18682 D38 0.52278 0.00132 0.00000 0.02624 0.02625 0.54903 D39 -3.12250 0.00090 0.00000 0.02271 0.02276 -3.09975 D40 1.57000 0.00096 0.00000 0.02027 0.02026 1.59026 D41 -2.99381 0.00120 0.00000 0.03678 0.03674 -2.95707 D42 -0.35591 0.00078 0.00000 0.03324 0.03324 -0.32266 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.053544 0.001800 NO RMS Displacement 0.017300 0.001200 NO Predicted change in Energy=-2.627495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679296 0.610321 1.109895 2 6 0 -0.022375 -0.574078 0.994501 3 6 0 0.382881 -1.587464 0.149161 4 6 0 0.114760 -0.700043 -1.815726 5 6 0 -0.316840 0.575758 -1.510210 6 6 0 0.495861 1.481405 -0.858539 7 1 0 0.283127 1.401050 1.719296 8 1 0 -1.050958 -0.571789 1.311075 9 1 0 -1.378497 0.746783 -1.472686 10 1 0 1.556255 1.434839 -1.021393 11 1 0 0.121274 2.453710 -0.599367 12 1 0 1.749723 0.599058 1.028488 13 1 0 -0.210808 -2.475985 0.047234 14 1 0 1.432661 -1.716771 -0.038537 15 1 0 1.152946 -0.857425 -2.041231 16 1 0 -0.560862 -1.402136 -2.266330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381469 0.000000 3 C 2.416843 1.380501 0.000000 4 C 3.254997 2.816389 2.172599 0.000000 5 C 2.803289 2.771716 2.814720 1.381045 0.000000 6 C 2.160363 2.815553 3.232056 2.412501 1.380346 7 H 1.074045 2.125979 3.377350 4.115740 3.386854 8 H 2.105145 1.076200 2.106545 3.339495 3.132961 9 H 3.304975 3.109783 3.343883 2.107320 1.076000 10 H 2.447708 3.254481 3.446930 2.695662 2.117888 11 H 2.575083 3.424697 4.118231 3.380196 2.132671 12 H 1.073578 2.125497 2.724400 3.528501 3.273563 13 H 3.383314 2.133090 1.073464 2.594337 3.427829 14 H 2.702187 2.118973 1.074239 2.434954 3.237633 15 H 3.508306 3.267619 2.433881 1.073989 2.120440 16 H 4.121512 3.407149 2.599922 1.073519 2.131508 6 7 8 9 10 6 C 0.000000 7 H 2.587846 0.000000 8 H 3.363849 2.416303 0.000000 9 H 2.104772 3.657569 3.097618 0.000000 10 H 1.073837 3.022147 4.032930 3.047927 0.000000 11 H 1.073714 2.551566 3.765310 2.434256 1.809800 12 H 2.431374 1.808676 3.048697 4.007924 2.222154 13 H 4.120770 4.251019 2.434976 3.749652 4.422559 14 H 3.431957 3.759284 3.049722 4.003560 3.303624 15 H 2.701971 4.472008 4.022031 3.050398 2.541103 16 H 3.378364 4.945238 3.705063 2.432334 3.752397 11 12 13 14 15 11 H 0.000000 12 H 2.956602 0.000000 13 H 4.982998 3.776564 0.000000 14 H 4.407628 2.569463 1.812389 0.000000 15 H 3.755920 3.449733 2.973424 2.197157 0.000000 16 H 4.255775 4.494375 2.574543 3.006026 1.812324 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 -1.107167 -1.188412 -0.160001 2 6 0 -1.389116 0.037080 0.411953 3 6 0 -1.053982 1.227488 -0.201560 4 6 0 1.117798 1.187410 -0.157404 5 6 0 1.381572 -0.037566 0.423236 6 6 0 1.052514 -1.223810 -0.201185 7 1 0 -1.314272 -2.087467 0.389890 8 1 0 -1.568804 0.057511 1.472850 9 1 0 1.526439 -0.062667 1.489143 10 1 0 1.070954 -1.265650 -1.274048 11 1 0 1.234289 -2.160985 0.290264 12 1 0 -1.150524 -1.294535 -1.227440 13 1 0 -1.244315 2.161837 0.291483 14 1 0 -1.043956 1.272279 -1.274818 15 1 0 1.152688 1.273708 -1.227351 16 1 0 1.327787 2.092821 0.379793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240613 3.7237189 2.3669943 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 228.3915927275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000351 0.000077 0.000348 Ang= -0.06 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) = -231.602545573 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000323502 0.002254971 -0.003030871 2 6 0.000657481 -0.003256831 0.000245143 3 6 -0.000195399 0.002929225 0.000632658 4 6 -0.000400369 0.002226698 0.002312969 5 6 0.000595665 -0.002146301 -0.002340102 6 6 -0.000068784 -0.000907658 0.003875226 7 1 0.000437213 -0.000281069 0.000412115 8 1 -0.000195246 -0.000239738 -0.000276652 9 1 -0.000182049 0.000228014 -0.000984502 10 1 0.000391057 0.000323759 -0.000124847 11 1 -0.000398683 -0.000213161 -0.000293798 12 1 0.000329982 -0.000383218 -0.000405959 13 1 -0.000209857 0.000194803 0.000136660 14 1 -0.000148711 -0.000684887 0.000387036 15 1 -0.000242935 -0.000120819 -0.000625257 16 1 -0.000045863 0.000076211 0.000080181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875226 RMS 0.001250977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767293 RMS 0.000555179 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06391 0.00796 0.01540 0.01933 0.02648 Eigenvalues --- 0.03562 0.04056 0.05103 0.05260 0.06120 Eigenvalues --- 0.06292 0.06381 0.06549 0.07039 0.07793 Eigenvalues --- 0.07925 0.08251 0.08312 0.08579 0.08674 Eigenvalues --- 0.09852 0.11882 0.14972 0.15074 0.15476 Eigenvalues --- 0.15949 0.19201 0.22168 0.34337 0.34342 Eigenvalues --- 0.34435 0.34437 0.34442 0.34526 0.34536 Eigenvalues --- 0.34569 0.34598 0.34678 0.38478 0.40442 Eigenvalues --- 0.40892 0.438191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 D18 1 0.68260 -0.34069 0.17318 0.16555 -0.16132 A26 D37 D6 R5 R10 1 0.15982 -0.14220 -0.14098 -0.13408 -0.13286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05336 0.10388 0.00076 -0.06391 2 R2 -0.04050 -0.34069 0.00040 0.00796 3 R3 -0.00156 0.00187 0.00009 0.01540 4 R4 -0.00303 0.00316 -0.00021 0.01933 5 R5 -0.08051 -0.13408 0.00052 0.02648 6 R6 -0.00534 0.00049 0.00007 0.03562 7 R7 0.60806 0.68260 -0.00001 0.04056 8 R8 -0.01077 -0.00232 0.00059 0.05103 9 R9 -0.01112 -0.00391 -0.00011 0.05260 10 R10 -0.07773 -0.13286 0.00078 0.06120 11 R11 -0.01120 -0.00397 0.00010 0.06292 12 R12 -0.01075 -0.00246 0.00000 0.06381 13 R13 0.05300 0.10090 -0.00001 0.06549 14 R14 -0.00541 0.00029 0.00066 0.07039 15 R15 -0.00294 0.00440 -0.00024 0.07793 16 R16 -0.00167 0.00083 -0.00015 0.07925 17 A1 0.02357 0.06887 0.00013 0.08251 18 A2 -0.03018 -0.03870 -0.00049 0.08312 19 A3 -0.03849 -0.02634 -0.00099 0.08579 20 A4 0.02145 -0.02060 0.00009 0.08674 21 A5 0.14995 0.10703 -0.00036 0.09852 22 A6 -0.02600 -0.01085 -0.00116 0.11882 23 A7 -0.01479 0.02729 -0.00035 0.14972 24 A8 -0.01395 -0.03092 0.00009 0.15074 25 A9 0.00734 0.01542 -0.00169 0.15476 26 A10 -0.06890 -0.12184 -0.00095 0.15949 27 A11 0.04832 0.05457 -0.00006 0.19201 28 A12 0.02199 0.02959 -0.00102 0.22168 29 A13 -0.06727 -0.01150 -0.00020 0.34337 30 A14 -0.06305 -0.08010 -0.00005 0.34342 31 A15 0.02374 0.01692 -0.00019 0.34435 32 A16 -0.12906 -0.12511 -0.00003 0.34437 33 A17 -0.04557 -0.08034 0.00004 0.34442 34 A18 -0.04560 -0.01713 0.00003 0.34526 35 A19 0.02437 0.03477 -0.00004 0.34536 36 A20 0.05417 0.05307 0.00035 0.34569 37 A21 0.02764 0.01859 0.00004 0.34598 38 A22 -0.01442 0.01792 0.00057 0.34678 39 A23 0.00707 0.01569 -0.00033 0.38478 40 A24 -0.01527 -0.02918 -0.00052 0.40442 41 A25 0.00942 0.04443 0.00260 0.40892 42 A26 0.24390 0.15982 -0.00304 0.43819 43 A27 -0.05106 -0.06317 0.000001000.00000 44 A28 -0.05633 -0.02412 0.000001000.00000 45 A29 -0.02903 -0.03102 0.000001000.00000 46 A30 -0.00841 -0.01083 0.000001000.00000 47 D1 0.06707 0.06033 0.000001000.00000 48 D2 0.13421 0.01996 0.000001000.00000 49 D3 0.09596 0.06454 0.000001000.00000 50 D4 0.16310 0.02417 0.000001000.00000 51 D5 -0.11362 -0.10061 0.000001000.00000 52 D6 -0.04648 -0.14098 0.000001000.00000 53 D7 0.04138 0.05689 0.000001000.00000 54 D8 0.03080 0.03015 0.000001000.00000 55 D9 -0.00654 0.01489 0.000001000.00000 56 D10 0.05657 0.08107 0.000001000.00000 57 D11 0.04598 0.05433 0.000001000.00000 58 D12 0.00865 0.03907 0.000001000.00000 59 D13 0.04742 0.07073 0.000001000.00000 60 D14 0.03684 0.04399 0.000001000.00000 61 D15 -0.00050 0.02873 0.000001000.00000 62 D16 -0.03967 -0.00423 0.000001000.00000 63 D17 0.07054 0.07108 0.000001000.00000 64 D18 -0.14789 -0.16132 0.000001000.00000 65 D19 -0.11103 0.02736 0.000001000.00000 66 D20 -0.00081 0.10267 0.000001000.00000 67 D21 -0.21924 -0.12974 0.000001000.00000 68 D22 0.00445 0.02170 0.000001000.00000 69 D23 -0.00024 0.01923 0.000001000.00000 70 D24 0.01323 0.01877 0.000001000.00000 71 D25 0.00418 0.03040 0.000001000.00000 72 D26 -0.00051 0.02793 0.000001000.00000 73 D27 0.01296 0.02746 0.000001000.00000 74 D28 0.00807 0.02943 0.000001000.00000 75 D29 0.00338 0.02695 0.000001000.00000 76 D30 0.01685 0.02649 0.000001000.00000 77 D31 0.08509 0.01509 0.000001000.00000 78 D32 0.15803 0.00746 0.000001000.00000 79 D33 0.20755 0.17318 0.000001000.00000 80 D34 0.28049 0.16555 0.000001000.00000 81 D35 -0.03735 -0.06976 0.000001000.00000 82 D36 0.03559 -0.07739 0.000001000.00000 83 D37 -0.17539 -0.14220 0.000001000.00000 84 D38 0.10113 0.06572 0.000001000.00000 85 D39 -0.10590 -0.08122 0.000001000.00000 86 D40 -0.24377 -0.12569 0.000001000.00000 87 D41 0.03275 0.08224 0.000001000.00000 88 D42 -0.17428 -0.06470 0.000001000.00000 RFO step: Lambda0=9.013445896D-06 Lambda=-1.54365099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637687 RMS(Int)= 0.00003035 Iteration 2 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 0.00090 0.00000 0.00085 0.00085 2.61145 R2 4.08249 -0.00195 0.00000 -0.01540 -0.01540 4.06709 R3 2.02965 -0.00013 0.00000 -0.00031 -0.00031 2.02934 R4 2.02877 0.00036 0.00000 0.00126 0.00126 2.03003 R5 2.60877 -0.00277 0.00000 -0.00434 -0.00433 2.60444 R6 2.03372 0.00010 0.00000 0.00039 0.00039 2.03412 R7 4.10562 0.00005 0.00000 -0.01511 -0.01511 4.09050 R8 2.02855 -0.00006 0.00000 -0.00001 -0.00001 2.02854 R9 2.03002 -0.00013 0.00000 -0.00021 -0.00021 2.02981 R10 2.60980 -0.00250 0.00000 -0.00301 -0.00301 2.60679 R11 2.02954 -0.00009 0.00000 -0.00010 -0.00010 2.02945 R12 2.02866 -0.00005 0.00000 0.00002 0.00002 2.02868 R13 2.60848 0.00066 0.00000 -0.00001 -0.00001 2.60846 R14 2.03334 0.00018 0.00000 0.00064 0.00064 2.03398 R15 2.02926 0.00039 0.00000 0.00143 0.00143 2.03068 R16 2.02903 -0.00012 0.00000 -0.00030 -0.00030 2.02873 A1 1.79923 0.00036 0.00000 0.00475 0.00474 1.80397 A2 2.08431 -0.00016 0.00000 -0.00272 -0.00273 2.08157 A3 2.08415 -0.00011 0.00000 -0.00002 -0.00002 2.08412 A4 1.76075 0.00024 0.00000 0.00335 0.00336 1.76411 A5 1.59060 -0.00026 0.00000 -0.00184 -0.00183 1.58877 A6 2.00261 0.00010 0.00000 -0.00042 -0.00042 2.00219 A7 2.13105 -0.00051 0.00000 -0.00292 -0.00292 2.12813 A8 2.04772 0.00041 0.00000 0.00268 0.00267 2.05039 A9 2.05133 -0.00002 0.00000 -0.00121 -0.00122 2.05011 A10 1.79029 0.00024 0.00000 0.00402 0.00401 1.79430 A11 2.09831 -0.00029 0.00000 -0.00253 -0.00254 2.09577 A12 2.07399 0.00016 0.00000 -0.00027 -0.00028 2.07371 A13 1.75581 0.00017 0.00000 0.00134 0.00135 1.75716 A14 1.58254 0.00002 0.00000 0.00368 0.00368 1.58622 A15 2.00892 -0.00007 0.00000 -0.00146 -0.00147 2.00745 A16 1.78834 0.00047 0.00000 0.00640 0.00639 1.79473 A17 1.58154 -0.00024 0.00000 0.00022 0.00021 1.58175 A18 1.76211 0.00018 0.00000 0.00310 0.00312 1.76523 A19 2.07593 0.00023 0.00000 0.00271 0.00269 2.07861 A20 2.09479 -0.00036 0.00000 -0.00520 -0.00522 2.08957 A21 2.00910 -0.00007 0.00000 -0.00209 -0.00210 2.00700 A22 2.12533 -0.00057 0.00000 -0.00079 -0.00081 2.12451 A23 2.05206 0.00006 0.00000 -0.00093 -0.00092 2.05114 A24 2.04898 0.00042 0.00000 0.00171 0.00172 2.05071 A25 1.78811 0.00056 0.00000 0.00514 0.00513 1.79324 A26 1.60766 -0.00049 0.00000 -0.00020 -0.00019 1.60746 A27 1.74652 0.00035 0.00000 0.00143 0.00144 1.74796 A28 2.07299 -0.00003 0.00000 0.00029 0.00028 2.07327 A29 2.09750 -0.00029 0.00000 -0.00317 -0.00317 2.09433 A30 2.00466 0.00010 0.00000 -0.00024 -0.00025 2.00441 D1 1.12285 -0.00026 0.00000 -0.00964 -0.00964 1.11321 D2 -1.66577 0.00012 0.00000 -0.00480 -0.00479 -1.67056 D3 3.05514 0.00021 0.00000 -0.00347 -0.00348 3.05167 D4 0.26652 0.00059 0.00000 0.00137 0.00137 0.26789 D5 -0.60297 -0.00013 0.00000 -0.01032 -0.01032 -0.61330 D6 2.89159 0.00026 0.00000 -0.00548 -0.00548 2.88611 D7 0.05230 -0.00016 0.00000 0.00382 0.00381 0.05611 D8 -2.04373 -0.00009 0.00000 0.00269 0.00269 -2.04104 D9 2.21996 -0.00013 0.00000 0.00280 0.00281 2.22277 D10 -2.11081 -0.00022 0.00000 0.00358 0.00357 -2.10724 D11 2.07635 -0.00015 0.00000 0.00246 0.00245 2.07880 D12 0.05685 -0.00019 0.00000 0.00257 0.00256 0.05942 D13 2.15700 -0.00029 0.00000 0.00404 0.00403 2.16103 D14 0.06097 -0.00022 0.00000 0.00291 0.00291 0.06388 D15 -1.95852 -0.00026 0.00000 0.00302 0.00303 -1.95550 D16 -1.16330 0.00050 0.00000 0.00433 0.00433 -1.15897 D17 -3.08964 0.00026 0.00000 0.00098 0.00099 -3.08866 D18 0.54446 0.00072 0.00000 0.01095 0.01094 0.55540 D19 1.62463 0.00020 0.00000 0.00022 0.00023 1.62486 D20 -0.30171 -0.00005 0.00000 -0.00313 -0.00312 -0.30483 D21 -2.95080 0.00041 0.00000 0.00684 0.00684 -2.94395 D22 0.03769 -0.00008 0.00000 0.00794 0.00796 0.04565 D23 2.12978 0.00017 0.00000 0.01169 0.01170 2.14149 D24 -2.13324 0.00006 0.00000 0.00993 0.00993 -2.12331 D25 2.21070 -0.00024 0.00000 0.00725 0.00726 2.21796 D26 -1.98039 0.00001 0.00000 0.01100 0.01100 -1.96939 D27 0.03977 -0.00010 0.00000 0.00923 0.00923 0.04900 D28 -2.05294 -0.00028 0.00000 0.00668 0.00669 -2.04625 D29 0.03916 -0.00004 0.00000 0.01043 0.01043 0.04959 D30 2.05932 -0.00015 0.00000 0.00867 0.00866 2.06797 D31 1.14181 -0.00066 0.00000 -0.01500 -0.01500 1.12681 D32 -1.63466 -0.00047 0.00000 -0.01535 -0.01534 -1.65001 D33 -0.56420 -0.00073 0.00000 -0.01984 -0.01984 -0.58404 D34 2.94251 -0.00053 0.00000 -0.02019 -0.02018 2.92233 D35 3.07301 -0.00027 0.00000 -0.00903 -0.00905 3.06396 D36 0.29653 -0.00008 0.00000 -0.00938 -0.00939 0.28714 D37 -1.18682 0.00080 0.00000 0.01001 0.01001 -1.17682 D38 0.54903 0.00054 0.00000 0.01292 0.01292 0.56195 D39 -3.09975 0.00011 0.00000 0.00606 0.00607 -3.09368 D40 1.59026 0.00053 0.00000 0.00983 0.00983 1.60009 D41 -2.95707 0.00028 0.00000 0.01275 0.01274 -2.94433 D42 -0.32266 -0.00016 0.00000 0.00588 0.00589 -0.31677 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.029217 0.001800 NO RMS Displacement 0.006377 0.001200 NO Predicted change in Energy=-7.299933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676781 0.611334 1.106918 2 6 0 -0.020471 -0.576593 0.995717 3 6 0 0.385621 -1.583497 0.146783 4 6 0 0.111613 -0.700526 -1.810455 5 6 0 -0.314422 0.577349 -1.513101 6 6 0 0.497852 1.478505 -0.854720 7 1 0 0.277648 1.399112 1.717918 8 1 0 -1.048421 -0.580913 1.315020 9 1 0 -1.375772 0.754593 -1.488147 10 1 0 1.559335 1.431811 -1.015405 11 1 0 0.122854 2.451159 -0.598122 12 1 0 1.748022 0.603734 1.027023 13 1 0 -0.204941 -2.474392 0.047524 14 1 0 1.435684 -1.711450 -0.039627 15 1 0 1.147173 -0.864986 -2.042635 16 1 0 -0.570110 -1.398007 -2.259060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381917 0.000000 3 C 2.413279 1.378208 0.000000 4 C 3.248300 2.812011 2.164601 0.000000 5 C 2.801452 2.777077 2.813278 1.379453 0.000000 6 C 2.152214 2.813575 3.223579 2.410557 1.380338 7 H 1.073882 2.124584 3.372844 4.109192 3.386048 8 H 2.107388 1.076408 2.103908 3.335952 3.143023 9 H 3.311775 3.127056 3.352934 2.105605 1.076338 10 H 2.440561 3.251782 3.438077 2.697196 2.118672 11 H 2.568843 3.424638 4.111251 3.376833 2.130624 12 H 1.074244 2.126434 2.723039 3.525650 3.272094 13 H 3.379564 2.129493 1.073457 2.588222 3.429382 14 H 2.699227 2.116655 1.074130 2.431247 3.236139 15 H 3.510053 3.267744 2.426886 1.073936 2.120612 16 H 4.113635 3.401529 2.595363 1.073533 2.126938 6 7 8 9 10 6 C 0.000000 7 H 2.583265 0.000000 8 H 3.367482 2.416876 0.000000 9 H 2.106120 3.664431 3.122255 0.000000 10 H 1.074591 3.019080 4.035137 3.049092 0.000000 11 H 1.073556 2.548491 3.771665 2.432357 1.810159 12 H 2.422624 1.808856 3.050644 4.013344 2.211974 13 H 4.115016 4.245838 2.429664 3.762376 4.415984 14 H 3.423408 3.755743 3.046959 4.010470 3.293559 15 H 2.706420 4.474815 4.021838 3.048893 2.549580 16 H 3.374468 4.935476 3.697360 2.424270 3.753543 11 12 13 14 15 11 H 0.000000 12 H 2.948770 0.000000 13 H 4.978490 3.774698 0.000000 14 H 4.400314 2.568147 1.811443 0.000000 15 H 3.759344 3.455570 2.964316 2.193578 0.000000 16 H 4.249117 4.492109 2.571436 3.007880 1.811080 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 -1.103161 -1.188256 -0.156033 2 6 0 -1.390862 0.038442 0.411537 3 6 0 -1.051064 1.223990 -0.203662 4 6 0 1.112667 1.186940 -0.154767 5 6 0 1.385171 -0.037235 0.419715 6 6 0 1.048276 -1.222279 -0.202785 7 1 0 -1.311686 -2.084619 0.397387 8 1 0 -1.574797 0.064265 1.471798 9 1 0 1.544850 -0.062767 1.483836 10 1 0 1.063670 -1.265490 -1.276397 11 1 0 1.233429 -2.158426 0.289017 12 1 0 -1.147421 -1.298965 -1.223639 13 1 0 -1.245101 2.159241 0.286201 14 1 0 -1.042655 1.266490 -1.276918 15 1 0 1.150225 1.282078 -1.223821 16 1 0 1.323327 2.088575 0.388509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346782 3.7315296 2.3716479 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 228.5828870025 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000388 -0.000206 Ang= 0.06 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) = -231.602645619 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000004922 0.002595670 -0.002596873 2 6 -0.000085053 -0.001676114 0.000578952 3 6 0.000326903 0.000410119 0.000363830 4 6 -0.000274837 0.000740740 0.000495820 5 6 -0.000226024 -0.001367445 -0.001729115 6 6 0.000449095 -0.000142696 0.003837471 7 1 0.000558079 0.000015376 0.000498710 8 1 -0.000023662 0.000165849 -0.000243780 9 1 0.000075757 0.000202247 -0.000358050 10 1 -0.000193238 0.000270843 -0.000040721 11 1 -0.000189258 0.000127054 -0.000338473 12 1 -0.000192949 -0.000540025 -0.000173780 13 1 -0.000180407 0.000030689 -0.000111174 14 1 -0.000051189 -0.000554829 0.000096728 15 1 -0.000101099 -0.000034712 -0.000210379 16 1 0.000102959 -0.000242765 -0.000069164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837471 RMS 0.000909739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921852 RMS 0.000352969 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06219 0.01005 0.01589 0.01862 0.02433 Eigenvalues --- 0.03580 0.04071 0.04977 0.05266 0.05930 Eigenvalues --- 0.06301 0.06393 0.06556 0.06757 0.07718 Eigenvalues --- 0.07909 0.08175 0.08272 0.08403 0.08683 Eigenvalues --- 0.09806 0.11734 0.14894 0.15065 0.15144 Eigenvalues --- 0.15962 0.19232 0.22169 0.34336 0.34342 Eigenvalues --- 0.34437 0.34439 0.34442 0.34526 0.34536 Eigenvalues --- 0.34572 0.34598 0.34686 0.38476 0.40262 Eigenvalues --- 0.40458 0.438431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D6 A26 D5 1 0.64985 -0.37961 -0.17127 0.16549 -0.13576 D18 R5 R10 D41 D37 1 -0.13554 -0.13435 -0.13136 0.12488 -0.12109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05337 0.10593 0.00110 -0.06219 2 R2 -0.03996 -0.37961 -0.00082 0.01005 3 R3 -0.00181 0.00207 -0.00029 0.01589 4 R4 -0.00300 0.00394 0.00027 0.01862 5 R5 -0.08218 -0.13435 0.00042 0.02433 6 R6 -0.00545 0.00085 -0.00012 0.03580 7 R7 0.60678 0.64985 -0.00004 0.04071 8 R8 -0.01103 -0.00163 0.00058 0.04977 9 R9 -0.01142 -0.00347 -0.00003 0.05266 10 R10 -0.07923 -0.13136 0.00098 0.05930 11 R11 -0.01149 -0.00370 0.00015 0.06301 12 R12 -0.01100 -0.00154 0.00000 0.06393 13 R13 0.05313 0.10201 0.00014 0.06556 14 R14 -0.00548 0.00088 0.00046 0.06757 15 R15 -0.00288 0.00550 0.00040 0.07718 16 R16 -0.00193 0.00100 -0.00033 0.07909 17 A1 0.02509 0.08123 0.00080 0.08175 18 A2 -0.03098 -0.04507 0.00014 0.08272 19 A3 -0.03953 -0.02747 -0.00012 0.08403 20 A4 0.02178 -0.01343 -0.00016 0.08683 21 A5 0.15068 0.10606 0.00039 0.09806 22 A6 -0.02675 -0.01385 -0.00050 0.11734 23 A7 -0.01623 0.02364 -0.00118 0.14894 24 A8 -0.01361 -0.02794 -0.00046 0.15065 25 A9 0.00715 0.01473 0.00083 0.15144 26 A10 -0.06641 -0.11457 -0.00019 0.15962 27 A11 0.04864 0.05170 -0.00007 0.19232 28 A12 0.02306 0.02756 -0.00006 0.22169 29 A13 -0.06825 -0.00582 -0.00005 0.34336 30 A14 -0.06484 -0.06661 0.00003 0.34342 31 A15 0.02429 0.01109 0.00002 0.34437 32 A16 -0.12721 -0.11036 0.00018 0.34439 33 A17 -0.04735 -0.07635 -0.00006 0.34442 34 A18 -0.04620 -0.00624 0.00009 0.34526 35 A19 0.02619 0.04186 -0.00001 0.34536 36 A20 0.05445 0.04116 0.00010 0.34572 37 A21 0.02802 0.01141 -0.00001 0.34598 38 A22 -0.01453 0.02151 -0.00021 0.34686 39 A23 0.00654 0.01436 0.00010 0.38476 40 A24 -0.01535 -0.02885 0.00167 0.40262 41 A25 0.01116 0.05627 0.00043 0.40458 42 A26 0.24600 0.16549 0.00062 0.43843 43 A27 -0.05216 -0.06285 0.000001000.00000 44 A28 -0.05770 -0.02479 0.000001000.00000 45 A29 -0.03000 -0.03753 0.000001000.00000 46 A30 -0.00878 -0.01343 0.000001000.00000 47 D1 0.06309 0.03123 0.000001000.00000 48 D2 0.13337 -0.00427 0.000001000.00000 49 D3 0.09286 0.04960 0.000001000.00000 50 D4 0.16314 0.01409 0.000001000.00000 51 D5 -0.11909 -0.13576 0.000001000.00000 52 D6 -0.04881 -0.17127 0.000001000.00000 53 D7 0.04348 0.07695 0.000001000.00000 54 D8 0.03194 0.04612 0.000001000.00000 55 D9 -0.00567 0.03204 0.000001000.00000 56 D10 0.05857 0.10005 0.000001000.00000 57 D11 0.04703 0.06922 0.000001000.00000 58 D12 0.00941 0.05514 0.000001000.00000 59 D13 0.04957 0.09186 0.000001000.00000 60 D14 0.03804 0.06104 0.000001000.00000 61 D15 0.00042 0.04696 0.000001000.00000 62 D16 -0.03753 0.00216 0.000001000.00000 63 D17 0.07174 0.06625 0.000001000.00000 64 D18 -0.14617 -0.13554 0.000001000.00000 65 D19 -0.11183 0.02936 0.000001000.00000 66 D20 -0.00256 0.09346 0.000001000.00000 67 D21 -0.22047 -0.10833 0.000001000.00000 68 D22 0.00598 0.05284 0.000001000.00000 69 D23 0.00195 0.05967 0.000001000.00000 70 D24 0.01515 0.05362 0.000001000.00000 71 D25 0.00605 0.06303 0.000001000.00000 72 D26 0.00203 0.06986 0.000001000.00000 73 D27 0.01522 0.06381 0.000001000.00000 74 D28 0.00950 0.05932 0.000001000.00000 75 D29 0.00548 0.06615 0.000001000.00000 76 D30 0.01868 0.06010 0.000001000.00000 77 D31 0.08164 -0.02927 0.000001000.00000 78 D32 0.15676 -0.04489 0.000001000.00000 79 D33 0.20525 0.11388 0.000001000.00000 80 D34 0.28037 0.09826 0.000001000.00000 81 D35 -0.03940 -0.09509 0.000001000.00000 82 D36 0.03572 -0.11071 0.000001000.00000 83 D37 -0.17284 -0.12109 0.000001000.00000 84 D38 0.10689 0.10067 0.000001000.00000 85 D39 -0.10254 -0.06552 0.000001000.00000 86 D40 -0.24359 -0.09688 0.000001000.00000 87 D41 0.03614 0.12488 0.000001000.00000 88 D42 -0.17329 -0.04131 0.000001000.00000 RFO step: Lambda0=1.952045817D-05 Lambda=-1.48742204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00810907 RMS(Int)= 0.00006193 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 0.00133 0.00000 0.00261 0.00262 2.61407 R2 4.06709 -0.00192 0.00000 -0.02313 -0.02313 4.04397 R3 2.02934 0.00009 0.00000 0.00065 0.00065 2.03000 R4 2.03003 -0.00018 0.00000 -0.00087 -0.00087 2.02916 R5 2.60444 -0.00015 0.00000 0.00541 0.00542 2.60986 R6 2.03412 -0.00005 0.00000 -0.00022 -0.00022 2.03389 R7 4.09050 0.00033 0.00000 -0.03002 -0.03002 4.06048 R8 2.02854 0.00008 0.00000 0.00080 0.00080 2.02933 R9 2.02981 0.00000 0.00000 0.00032 0.00032 2.03013 R10 2.60679 -0.00038 0.00000 0.00463 0.00461 2.61140 R11 2.02945 -0.00005 0.00000 0.00001 0.00001 2.02946 R12 2.02868 0.00012 0.00000 0.00106 0.00106 2.02975 R13 2.60846 0.00146 0.00000 0.00354 0.00353 2.61199 R14 2.03398 -0.00005 0.00000 -0.00017 -0.00017 2.03381 R15 2.03068 -0.00020 0.00000 -0.00093 -0.00093 2.02976 R16 2.02873 0.00010 0.00000 0.00075 0.00075 2.02948 A1 1.80397 0.00017 0.00000 0.00412 0.00410 1.80808 A2 2.08157 0.00004 0.00000 0.00152 0.00147 2.08304 A3 2.08412 -0.00026 0.00000 -0.00537 -0.00537 2.07876 A4 1.76411 0.00015 0.00000 0.00678 0.00676 1.77087 A5 1.58877 0.00005 0.00000 0.00026 0.00027 1.58904 A6 2.00219 0.00002 0.00000 -0.00207 -0.00209 2.00010 A7 2.12813 0.00008 0.00000 -0.00137 -0.00135 2.12678 A8 2.05039 -0.00021 0.00000 -0.00117 -0.00119 2.04920 A9 2.05011 0.00008 0.00000 0.00046 0.00044 2.05056 A10 1.79430 -0.00014 0.00000 0.00507 0.00504 1.79934 A11 2.09577 0.00003 0.00000 -0.00063 -0.00065 2.09512 A12 2.07371 0.00009 0.00000 -0.00132 -0.00136 2.07235 A13 1.75716 0.00005 0.00000 0.00008 0.00010 1.75726 A14 1.58622 0.00011 0.00000 0.00765 0.00766 1.59387 A15 2.00745 -0.00014 0.00000 -0.00432 -0.00434 2.00311 A16 1.79473 0.00009 0.00000 0.00867 0.00861 1.80333 A17 1.58175 -0.00017 0.00000 0.00238 0.00237 1.58412 A18 1.76523 0.00014 0.00000 0.00388 0.00393 1.76916 A19 2.07861 0.00014 0.00000 0.00209 0.00204 2.08066 A20 2.08957 -0.00006 0.00000 -0.00456 -0.00460 2.08498 A21 2.00700 -0.00011 0.00000 -0.00487 -0.00490 2.00209 A22 2.12451 0.00002 0.00000 0.00347 0.00340 2.12791 A23 2.05114 0.00006 0.00000 -0.00148 -0.00145 2.04969 A24 2.05071 -0.00012 0.00000 -0.00169 -0.00167 2.04904 A25 1.79324 0.00037 0.00000 0.00748 0.00742 1.80066 A26 1.60746 -0.00023 0.00000 -0.00352 -0.00349 1.60398 A27 1.74796 0.00026 0.00000 0.00796 0.00797 1.75593 A28 2.07327 -0.00017 0.00000 -0.00203 -0.00204 2.07123 A29 2.09433 -0.00005 0.00000 -0.00171 -0.00177 2.09256 A30 2.00441 0.00001 0.00000 -0.00243 -0.00244 2.00197 D1 1.11321 0.00000 0.00000 -0.00831 -0.00832 1.10489 D2 -1.67056 0.00016 0.00000 -0.00184 -0.00184 -1.67241 D3 3.05167 0.00033 0.00000 0.00365 0.00364 3.05531 D4 0.26789 0.00049 0.00000 0.01012 0.01012 0.27801 D5 -0.61330 -0.00007 0.00000 -0.00936 -0.00935 -0.62265 D6 2.88611 0.00009 0.00000 -0.00288 -0.00287 2.88324 D7 0.05611 -0.00019 0.00000 -0.00345 -0.00348 0.05263 D8 -2.04104 -0.00002 0.00000 -0.00165 -0.00165 -2.04269 D9 2.22277 -0.00001 0.00000 0.00059 0.00061 2.22337 D10 -2.10724 -0.00037 0.00000 -0.00959 -0.00963 -2.11686 D11 2.07880 -0.00019 0.00000 -0.00779 -0.00780 2.07100 D12 0.05942 -0.00019 0.00000 -0.00555 -0.00554 0.05388 D13 2.16103 -0.00042 0.00000 -0.00830 -0.00832 2.15271 D14 0.06388 -0.00024 0.00000 -0.00649 -0.00649 0.05739 D15 -1.95550 -0.00023 0.00000 -0.00426 -0.00424 -1.95973 D16 -1.15897 0.00026 0.00000 0.00597 0.00598 -1.15299 D17 -3.08866 0.00028 0.00000 0.00258 0.00260 -3.08606 D18 0.55540 0.00034 0.00000 0.01759 0.01759 0.57299 D19 1.62486 0.00005 0.00000 -0.00082 -0.00081 1.62404 D20 -0.30483 0.00006 0.00000 -0.00420 -0.00420 -0.30903 D21 -2.94395 0.00012 0.00000 0.01081 0.01079 -2.93316 D22 0.04565 -0.00012 0.00000 0.00665 0.00667 0.05232 D23 2.14149 -0.00001 0.00000 0.01071 0.01073 2.15221 D24 -2.12331 -0.00015 0.00000 0.00666 0.00666 -2.11665 D25 2.21796 -0.00012 0.00000 0.00794 0.00795 2.22591 D26 -1.96939 0.00000 0.00000 0.01200 0.01201 -1.95738 D27 0.04900 -0.00014 0.00000 0.00795 0.00794 0.05694 D28 -2.04625 -0.00023 0.00000 0.00519 0.00519 -2.04106 D29 0.04959 -0.00012 0.00000 0.00925 0.00925 0.05883 D30 2.06797 -0.00025 0.00000 0.00520 0.00518 2.07315 D31 1.12681 -0.00044 0.00000 -0.02090 -0.02091 1.10590 D32 -1.65001 -0.00029 0.00000 -0.02139 -0.02139 -1.67139 D33 -0.58404 -0.00033 0.00000 -0.02951 -0.02951 -0.61355 D34 2.92233 -0.00018 0.00000 -0.03000 -0.02999 2.89233 D35 3.06396 -0.00023 0.00000 -0.01213 -0.01217 3.05179 D36 0.28714 -0.00008 0.00000 -0.01262 -0.01265 0.27449 D37 -1.17682 0.00040 0.00000 0.01980 0.01980 -1.15701 D38 0.56195 0.00030 0.00000 0.01942 0.01941 0.58136 D39 -3.09368 -0.00016 0.00000 0.00550 0.00553 -3.08815 D40 1.60009 0.00029 0.00000 0.02033 0.02032 1.62041 D41 -2.94433 0.00019 0.00000 0.01995 0.01993 -2.92440 D42 -0.31677 -0.00027 0.00000 0.00604 0.00605 -0.31073 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.042878 0.001800 NO RMS Displacement 0.008106 0.001200 NO Predicted change in Energy=-6.535014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675458 0.615284 1.103768 2 6 0 -0.018031 -0.576819 0.996548 3 6 0 0.387422 -1.581461 0.140000 4 6 0 0.109787 -0.706391 -1.802716 5 6 0 -0.310759 0.578381 -1.516128 6 6 0 0.495678 1.478926 -0.845923 7 1 0 0.280969 1.400123 1.722129 8 1 0 -1.044716 -0.583562 1.319462 9 1 0 -1.370937 0.763598 -1.510837 10 1 0 1.557456 1.435416 -1.002212 11 1 0 0.118229 2.452973 -0.596641 12 1 0 1.746108 0.605824 1.022350 13 1 0 -0.200947 -2.474456 0.042042 14 1 0 1.438095 -1.712503 -0.041761 15 1 0 1.142116 -0.878510 -2.043604 16 1 0 -0.577482 -1.399589 -2.250845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383305 0.000000 3 C 2.416093 1.381076 0.000000 4 C 3.242601 2.805175 2.148714 0.000000 5 C 2.799614 2.780956 2.809828 1.381894 0.000000 6 C 2.139975 2.807968 3.217100 2.416604 1.382206 7 H 1.074228 2.127010 3.377027 4.109896 3.392891 8 H 2.107784 1.076290 2.106645 3.331060 3.151091 9 H 3.323535 3.148658 3.363984 2.106799 1.076248 10 H 2.426043 3.244425 3.431497 2.706269 2.118690 11 H 2.564955 3.425852 4.109959 3.381756 2.131568 12 H 1.073783 2.124029 2.721909 3.518588 3.267312 13 H 3.382579 2.132033 1.073878 2.574052 3.429252 14 H 2.704153 2.118529 1.074301 2.424382 3.237345 15 H 3.514987 3.267947 2.414917 1.073944 2.124055 16 H 4.108892 3.396395 2.584619 1.074095 2.126809 6 7 8 9 10 6 C 0.000000 7 H 2.578217 0.000000 8 H 3.363861 2.419626 0.000000 9 H 2.106668 3.685923 3.151484 0.000000 10 H 1.074101 3.008770 4.029608 3.047216 0.000000 11 H 1.073955 2.551798 3.774181 2.430505 1.808670 12 H 2.411707 1.807549 3.048215 4.019689 2.196056 13 H 4.111325 4.250564 2.432946 3.776944 4.412431 14 H 3.423455 3.760145 3.048243 4.022427 3.293343 15 H 2.722099 4.484918 4.022367 3.048901 2.571237 16 H 3.378065 4.935570 3.692059 2.420033 3.762220 11 12 13 14 15 11 H 0.000000 12 H 2.946707 0.000000 13 H 4.978890 3.773613 0.000000 14 H 4.404672 2.569406 1.809434 0.000000 15 H 3.773702 3.459498 2.949708 2.188726 0.000000 16 H 4.250017 4.487155 2.560166 3.006745 1.808726 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 -1.102496 -1.186293 -0.153724 2 6 0 -1.390603 0.042609 0.412252 3 6 0 -1.040125 1.228498 -0.202732 4 6 0 1.107604 1.186452 -0.153072 5 6 0 1.389056 -0.042308 0.413114 6 6 0 1.036506 -1.228601 -0.202444 7 1 0 -1.321320 -2.083206 0.395482 8 1 0 -1.576716 0.068642 1.472009 9 1 0 1.571732 -0.069655 1.473393 10 1 0 1.046788 -1.275336 -1.275478 11 1 0 1.226990 -2.164104 0.289420 12 1 0 -1.148522 -1.293374 -1.221163 13 1 0 -1.232276 2.165024 0.286357 14 1 0 -1.039234 1.273119 -1.276105 15 1 0 1.148703 1.293301 -1.220897 16 1 0 1.324213 2.083448 0.396617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5259665 3.7508160 2.3742787 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 228.6431476239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000316 -0.000876 0.001675 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602696116 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000191341 0.000379861 -0.001485161 2 6 0.000444452 -0.001356624 -0.000098593 3 6 -0.000098515 0.001250216 0.001451903 4 6 -0.000344183 0.001652623 0.000151750 5 6 0.000199384 -0.000781049 -0.001232568 6 6 -0.000227530 -0.000974955 0.001223647 7 1 0.000255277 -0.000143365 0.000098190 8 1 -0.000174478 0.000033704 -0.000407568 9 1 -0.000119003 -0.000162600 0.000427192 10 1 0.000247405 0.000157857 0.000045657 11 1 -0.000255714 -0.000147629 -0.000306649 12 1 0.000254268 -0.000325564 -0.000163970 13 1 -0.000262279 0.000302963 0.000176582 14 1 -0.000059236 -0.000216456 0.000051547 15 1 0.000115763 0.000261925 0.000214397 16 1 0.000215731 0.000069092 -0.000146357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652623 RMS 0.000596604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054824 RMS 0.000360573 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 0.01186 0.01534 0.01913 0.02278 Eigenvalues --- 0.03400 0.04084 0.04534 0.05268 0.05371 Eigenvalues --- 0.06288 0.06410 0.06570 0.06652 0.07648 Eigenvalues --- 0.07855 0.08030 0.08288 0.08451 0.08691 Eigenvalues --- 0.09830 0.11704 0.14536 0.15031 0.15095 Eigenvalues --- 0.16044 0.19297 0.22212 0.34337 0.34342 Eigenvalues --- 0.34437 0.34439 0.34442 0.34524 0.34536 Eigenvalues --- 0.34577 0.34598 0.34700 0.38459 0.39737 Eigenvalues --- 0.40480 0.440061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A26 D6 D41 1 0.63921 -0.41530 0.15719 -0.15460 0.14618 D36 R5 D5 R10 D38 1 -0.13478 -0.13062 -0.12970 -0.12791 0.11821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05362 0.10897 0.00093 -0.06118 2 R2 -0.03888 -0.41530 0.00005 0.01186 3 R3 -0.00203 0.00270 0.00030 0.01534 4 R4 -0.00353 0.00374 0.00002 0.01913 5 R5 -0.08273 -0.13062 0.00035 0.02278 6 R6 -0.00583 0.00088 -0.00015 0.03400 7 R7 0.60384 0.63921 -0.00003 0.04084 8 R8 -0.01133 -0.00063 0.00073 0.04534 9 R9 -0.01184 -0.00282 -0.00005 0.05268 10 R10 -0.07995 -0.12791 -0.00039 0.05371 11 R11 -0.01197 -0.00331 0.00004 0.06288 12 R12 -0.01125 -0.00030 0.00002 0.06410 13 R13 0.05405 0.10651 0.00025 0.06570 14 R14 -0.00584 0.00110 0.00029 0.06652 15 R15 -0.00341 0.00535 0.00000 0.07648 16 R16 -0.00214 0.00176 -0.00017 0.07855 17 A1 0.02703 0.08540 -0.00032 0.08030 18 A2 -0.03139 -0.04328 -0.00007 0.08288 19 A3 -0.04206 -0.03785 0.00035 0.08451 20 A4 0.02268 0.00548 0.00002 0.08691 21 A5 0.15289 0.10380 0.00008 0.09830 22 A6 -0.02865 -0.01846 -0.00016 0.11704 23 A7 -0.01779 0.02116 -0.00058 0.14536 24 A8 -0.01416 -0.02694 0.00007 0.15031 25 A9 0.00708 0.01310 0.00026 0.15095 26 A10 -0.06223 -0.11572 -0.00009 0.16044 27 A11 0.04954 0.04934 -0.00002 0.19297 28 A12 0.02462 0.02839 -0.00119 0.22212 29 A13 -0.07031 -0.00651 -0.00002 0.34337 30 A14 -0.06762 -0.04432 -0.00004 0.34342 31 A15 0.02468 0.00548 -0.00003 0.34437 32 A16 -0.12404 -0.10412 -0.00014 0.34439 33 A17 -0.05028 -0.06323 0.00010 0.34442 34 A18 -0.04730 -0.00196 -0.00006 0.34524 35 A19 0.02875 0.04829 -0.00003 0.34536 36 A20 0.05546 0.03269 -0.00021 0.34577 37 A21 0.02836 0.00510 0.00003 0.34598 38 A22 -0.01405 0.02835 0.00037 0.34700 39 A23 0.00576 0.01008 0.00022 0.38459 40 A24 -0.01618 -0.02989 0.00064 0.39737 41 A25 0.01418 0.06656 -0.00063 0.40480 42 A26 0.24943 0.15719 -0.00251 0.44006 43 A27 -0.05291 -0.04129 0.000001000.00000 44 A28 -0.06030 -0.03019 0.000001000.00000 45 A29 -0.03087 -0.04198 0.000001000.00000 46 A30 -0.01049 -0.01779 0.000001000.00000 47 D1 0.05726 0.03282 0.000001000.00000 48 D2 0.13273 0.00792 0.000001000.00000 49 D3 0.08927 0.07860 0.000001000.00000 50 D4 0.16473 0.05370 0.000001000.00000 51 D5 -0.12724 -0.12970 0.000001000.00000 52 D6 -0.05177 -0.15460 0.000001000.00000 53 D7 0.04499 0.06935 0.000001000.00000 54 D8 0.03312 0.04372 0.000001000.00000 55 D9 -0.00518 0.03204 0.000001000.00000 56 D10 0.05889 0.07988 0.000001000.00000 57 D11 0.04702 0.05425 0.000001000.00000 58 D12 0.00872 0.04257 0.000001000.00000 59 D13 0.05004 0.07400 0.000001000.00000 60 D14 0.03817 0.04837 0.000001000.00000 61 D15 -0.00014 0.03670 0.000001000.00000 62 D16 -0.03414 0.00105 0.000001000.00000 63 D17 0.07428 0.06784 0.000001000.00000 64 D18 -0.14315 -0.11078 0.000001000.00000 65 D19 -0.11388 0.01804 0.000001000.00000 66 D20 -0.00545 0.08483 0.000001000.00000 67 D21 -0.22288 -0.09379 0.000001000.00000 68 D22 0.00764 0.06403 0.000001000.00000 69 D23 0.00424 0.08035 0.000001000.00000 70 D24 0.01661 0.07089 0.000001000.00000 71 D25 0.00884 0.07049 0.000001000.00000 72 D26 0.00544 0.08681 0.000001000.00000 73 D27 0.01781 0.07735 0.000001000.00000 74 D28 0.01110 0.06560 0.000001000.00000 75 D29 0.00770 0.08192 0.000001000.00000 76 D30 0.02007 0.07246 0.000001000.00000 77 D31 0.07655 -0.05494 0.000001000.00000 78 D32 0.15561 -0.07502 0.000001000.00000 79 D33 0.20165 0.06729 0.000001000.00000 80 D34 0.28071 0.04721 0.000001000.00000 81 D35 -0.04269 -0.11470 0.000001000.00000 82 D36 0.03637 -0.13478 0.000001000.00000 83 D37 -0.16777 -0.09790 0.000001000.00000 84 D38 0.11672 0.11821 0.000001000.00000 85 D39 -0.09748 -0.07370 0.000001000.00000 86 D40 -0.24246 -0.06993 0.000001000.00000 87 D41 0.04203 0.14618 0.000001000.00000 88 D42 -0.17218 -0.04572 0.000001000.00000 RFO step: Lambda0=1.423293177D-05 Lambda=-5.85790154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474999 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00025 0.00000 -0.00214 -0.00214 2.61193 R2 4.04397 -0.00090 0.00000 0.00086 0.00086 4.04483 R3 2.03000 -0.00014 0.00000 -0.00035 -0.00035 2.02965 R4 2.02916 0.00027 0.00000 0.00073 0.00073 2.02988 R5 2.60986 -0.00205 0.00000 -0.00206 -0.00206 2.60779 R6 2.03389 0.00004 0.00000 0.00011 0.00011 2.03400 R7 4.06048 0.00060 0.00000 -0.00339 -0.00339 4.05709 R8 2.02933 -0.00012 0.00000 -0.00033 -0.00033 2.02901 R9 2.03013 -0.00004 0.00000 -0.00007 -0.00007 2.03006 R10 2.61140 -0.00170 0.00000 -0.00139 -0.00139 2.61002 R11 2.02946 0.00002 0.00000 0.00011 0.00011 2.02957 R12 2.02975 -0.00012 0.00000 -0.00035 -0.00035 2.02940 R13 2.61199 -0.00049 0.00000 -0.00240 -0.00240 2.60959 R14 2.03381 0.00009 0.00000 0.00022 0.00022 2.03403 R15 2.02976 0.00023 0.00000 0.00062 0.00062 2.03037 R16 2.02948 -0.00012 0.00000 -0.00026 -0.00026 2.02922 A1 1.80808 0.00021 0.00000 -0.00080 -0.00081 1.80727 A2 2.08304 -0.00008 0.00000 0.00002 0.00003 2.08307 A3 2.07876 -0.00009 0.00000 -0.00018 -0.00018 2.07858 A4 1.77087 -0.00011 0.00000 0.00014 0.00014 1.77102 A5 1.58904 0.00010 0.00000 0.00020 0.00020 1.58923 A6 2.00010 0.00007 0.00000 0.00043 0.00043 2.00053 A7 2.12678 -0.00064 0.00000 -0.00295 -0.00296 2.12382 A8 2.04920 0.00037 0.00000 0.00197 0.00197 2.05117 A9 2.05056 0.00020 0.00000 0.00003 0.00003 2.05059 A10 1.79934 0.00008 0.00000 0.00085 0.00084 1.80019 A11 2.09512 -0.00011 0.00000 -0.00137 -0.00137 2.09375 A12 2.07235 -0.00002 0.00000 -0.00095 -0.00095 2.07139 A13 1.75726 0.00002 0.00000 0.00007 0.00007 1.75734 A14 1.59387 0.00003 0.00000 0.00250 0.00250 1.59638 A15 2.00311 0.00007 0.00000 0.00072 0.00072 2.00383 A16 1.80333 0.00012 0.00000 0.00047 0.00046 1.80379 A17 1.58412 -0.00004 0.00000 0.00273 0.00273 1.58686 A18 1.76916 0.00000 0.00000 -0.00032 -0.00032 1.76884 A19 2.08066 -0.00002 0.00000 -0.00109 -0.00109 2.07956 A20 2.08498 -0.00009 0.00000 -0.00087 -0.00087 2.08410 A21 2.00209 0.00007 0.00000 0.00059 0.00059 2.00269 A22 2.12791 -0.00071 0.00000 -0.00232 -0.00232 2.12559 A23 2.04969 0.00030 0.00000 0.00000 0.00000 2.04969 A24 2.04904 0.00033 0.00000 0.00125 0.00125 2.05029 A25 1.80066 0.00032 0.00000 0.00059 0.00058 1.80123 A26 1.60398 -0.00013 0.00000 -0.00258 -0.00257 1.60140 A27 1.75593 0.00007 0.00000 0.00252 0.00252 1.75845 A28 2.07123 0.00000 0.00000 0.00094 0.00094 2.07217 A29 2.09256 -0.00020 0.00000 -0.00150 -0.00150 2.09106 A30 2.00197 0.00007 0.00000 0.00030 0.00030 2.00227 D1 1.10489 0.00019 0.00000 0.00522 0.00521 1.11010 D2 -1.67241 0.00035 0.00000 0.00812 0.00811 -1.66429 D3 3.05531 0.00016 0.00000 0.00484 0.00483 3.06014 D4 0.27801 0.00032 0.00000 0.00774 0.00774 0.28575 D5 -0.62265 -0.00003 0.00000 0.00552 0.00552 -0.61713 D6 2.88324 0.00013 0.00000 0.00842 0.00843 2.89166 D7 0.05263 -0.00012 0.00000 -0.00734 -0.00734 0.04529 D8 -2.04269 -0.00014 0.00000 -0.00768 -0.00768 -2.05037 D9 2.22337 -0.00019 0.00000 -0.00773 -0.00773 2.21565 D10 -2.11686 -0.00007 0.00000 -0.00710 -0.00710 -2.12397 D11 2.07100 -0.00009 0.00000 -0.00744 -0.00744 2.06356 D12 0.05388 -0.00014 0.00000 -0.00749 -0.00749 0.04639 D13 2.15271 -0.00015 0.00000 -0.00760 -0.00760 2.14511 D14 0.05739 -0.00017 0.00000 -0.00794 -0.00794 0.04945 D15 -1.95973 -0.00022 0.00000 -0.00799 -0.00799 -1.96772 D16 -1.15299 0.00010 0.00000 0.00068 0.00068 -1.15231 D17 -3.08606 0.00007 0.00000 0.00064 0.00064 -3.08542 D18 0.57299 0.00017 0.00000 0.00384 0.00384 0.57683 D19 1.62404 -0.00003 0.00000 -0.00184 -0.00184 1.62220 D20 -0.30903 -0.00006 0.00000 -0.00188 -0.00188 -0.31091 D21 -2.93316 0.00005 0.00000 0.00132 0.00132 -2.93184 D22 0.05232 -0.00014 0.00000 -0.00574 -0.00575 0.04657 D23 2.15221 -0.00016 0.00000 -0.00603 -0.00603 2.14618 D24 -2.11665 -0.00010 0.00000 -0.00483 -0.00483 -2.12148 D25 2.22591 -0.00023 0.00000 -0.00689 -0.00689 2.21902 D26 -1.95738 -0.00024 0.00000 -0.00718 -0.00718 -1.96456 D27 0.05694 -0.00018 0.00000 -0.00598 -0.00598 0.05096 D28 -2.04106 -0.00014 0.00000 -0.00560 -0.00560 -2.04666 D29 0.05883 -0.00016 0.00000 -0.00589 -0.00589 0.05295 D30 2.07315 -0.00010 0.00000 -0.00469 -0.00469 2.06847 D31 1.10590 0.00000 0.00000 0.00347 0.00347 1.10937 D32 -1.67139 0.00018 0.00000 0.00649 0.00649 -1.66490 D33 -0.61355 -0.00002 0.00000 0.00029 0.00029 -0.61326 D34 2.89233 0.00016 0.00000 0.00331 0.00331 2.89565 D35 3.05179 0.00005 0.00000 0.00298 0.00298 3.05477 D36 0.27449 0.00023 0.00000 0.00600 0.00600 0.28049 D37 -1.15701 0.00012 0.00000 0.00320 0.00320 -1.15381 D38 0.58136 0.00015 0.00000 0.00080 0.00080 0.58216 D39 -3.08815 -0.00010 0.00000 0.00036 0.00036 -3.08779 D40 1.62041 -0.00007 0.00000 -0.00007 -0.00007 1.62034 D41 -2.92440 -0.00003 0.00000 -0.00247 -0.00247 -2.92687 D42 -0.31073 -0.00028 0.00000 -0.00291 -0.00291 -0.31364 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.016609 0.001800 NO RMS Displacement 0.004751 0.001200 NO Predicted change in Energy=-2.220418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678596 0.612608 1.102303 2 6 0 -0.019234 -0.575776 0.996542 3 6 0 0.384864 -1.579945 0.140559 4 6 0 0.113237 -0.705013 -1.801086 5 6 0 -0.311906 0.577827 -1.516162 6 6 0 0.492183 1.478691 -0.846181 7 1 0 0.289758 1.397976 1.723245 8 1 0 -1.046927 -0.579282 1.316476 9 1 0 -1.372944 0.758695 -1.509427 10 1 0 1.554471 1.438006 -1.002014 11 1 0 0.111720 2.451547 -0.597420 12 1 0 1.749177 0.599140 1.015649 13 1 0 -0.206327 -2.470800 0.042014 14 1 0 1.435829 -1.714466 -0.036699 15 1 0 1.146767 -0.872615 -2.040267 16 1 0 -0.570819 -1.399360 -2.251901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382175 0.000000 3 C 2.412160 1.379984 0.000000 4 C 3.238120 2.803742 2.146922 0.000000 5 C 2.799761 2.780312 2.808237 1.381162 0.000000 6 C 2.140430 2.806779 3.215653 2.413297 1.380937 7 H 1.074042 2.125857 3.373714 4.107874 3.395350 8 H 2.108056 1.076348 2.105738 3.328811 3.146903 9 H 3.324348 3.145349 3.358807 2.106238 1.076364 10 H 2.424168 3.244393 3.432416 2.703369 2.118400 11 H 2.567510 3.423820 4.107572 3.378266 2.129406 12 H 1.074167 2.123222 2.715795 3.508719 3.264749 13 H 3.378565 2.130080 1.073704 2.572381 3.425374 14 H 2.699259 2.116934 1.074264 2.425140 3.240061 15 H 3.507252 3.266478 2.415950 1.074003 2.122781 16 H 4.106061 3.396309 2.582597 1.073911 2.125469 6 7 8 9 10 6 C 0.000000 7 H 2.578651 0.000000 8 H 3.358750 2.421103 0.000000 9 H 2.106415 3.690992 3.143597 0.000000 10 H 1.074428 3.004685 4.026428 3.047735 0.000000 11 H 1.073817 2.554837 3.767146 2.429347 1.809003 12 H 2.412480 1.807964 3.049160 4.018595 2.193757 13 H 4.107954 4.247359 2.430782 3.767971 4.412388 14 H 3.426657 3.754754 3.046934 4.021773 3.299089 15 H 2.717160 4.478177 4.020704 3.048263 2.565768 16 H 3.374789 4.936341 3.692225 2.419065 3.758953 11 12 13 14 15 11 H 0.000000 12 H 2.952062 0.000000 13 H 4.973885 3.767823 0.000000 14 H 4.407192 2.560937 1.809672 0.000000 15 H 3.768711 3.444936 2.953126 2.192385 0.000000 16 H 4.246487 4.478088 2.557906 3.005502 1.808964 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 -1.098336 -1.187644 -0.156965 2 6 0 -1.390074 0.036933 0.413742 3 6 0 -1.044221 1.223524 -0.200052 4 6 0 1.101973 1.188079 -0.156814 5 6 0 1.389267 -0.036560 0.413561 6 6 0 1.041363 -1.224080 -0.199420 7 1 0 -1.316543 -2.087488 0.387308 8 1 0 -1.571853 0.060737 1.474362 9 1 0 1.569442 -0.059544 1.474489 10 1 0 1.052113 -1.273757 -1.272645 11 1 0 1.235688 -2.157126 0.295299 12 1 0 -1.141081 -1.289387 -1.225448 13 1 0 -1.237893 2.158070 0.291837 14 1 0 -1.049327 1.269458 -1.273321 15 1 0 1.142434 1.289982 -1.225206 16 1 0 1.317194 2.087545 0.389014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355512 3.7518179 2.3779605 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 228.7724988870 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000076 -0.000133 -0.001800 Ang= 0.21 deg. 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) = -231.602727405 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000065912 0.001013753 -0.000748842 2 6 0.000033350 -0.000807047 0.000111767 3 6 0.000026318 0.000067902 0.000500682 4 6 -0.000242757 0.000577656 -0.000092634 5 6 -0.000252297 -0.000791872 -0.000985351 6 6 0.000303327 0.000112686 0.001252771 7 1 0.000247842 0.000124008 0.000033141 8 1 -0.000030953 0.000126092 -0.000169980 9 1 0.000004614 -0.000011415 0.000266188 10 1 -0.000050005 0.000185712 -0.000014811 11 1 -0.000132285 -0.000002302 -0.000042942 12 1 -0.000048417 -0.000332199 -0.000057886 13 1 -0.000192291 0.000068331 0.000051127 14 1 -0.000045684 -0.000298238 -0.000121765 15 1 0.000083108 0.000147867 0.000200711 16 1 0.000230219 -0.000180933 -0.000182176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252771 RMS 0.000380681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691021 RMS 0.000160983 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05527 0.00048 0.01376 0.01893 0.02139 Eigenvalues --- 0.03315 0.04094 0.04198 0.05262 0.05277 Eigenvalues --- 0.06285 0.06416 0.06528 0.06646 0.07669 Eigenvalues --- 0.07841 0.07993 0.08284 0.08480 0.08690 Eigenvalues --- 0.09866 0.11716 0.14361 0.15015 0.15084 Eigenvalues --- 0.16047 0.19285 0.22381 0.34338 0.34342 Eigenvalues --- 0.34437 0.34441 0.34446 0.34525 0.34536 Eigenvalues --- 0.34580 0.34598 0.34711 0.38457 0.39526 Eigenvalues --- 0.40512 0.444191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D4 D41 1 0.65731 -0.43059 0.15139 0.14436 0.14187 A26 D36 R5 R10 D35 1 0.14016 -0.13886 -0.13491 -0.12957 -0.12364 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.09988 0.00071 -0.05527 2 R2 -0.03841 -0.43059 -0.00074 0.00048 3 R3 -0.00212 0.00184 0.00007 0.01376 4 R4 -0.00340 0.00632 -0.00012 0.01893 5 R5 -0.08324 -0.13491 0.00011 0.02139 6 R6 -0.00582 0.00153 -0.00023 0.03315 7 R7 0.60320 0.65731 0.00002 0.04094 8 R8 -0.01141 -0.00170 0.00033 0.04198 9 R9 -0.01187 -0.00293 -0.00015 0.05262 10 R10 -0.08029 -0.12957 0.00001 0.05277 11 R11 -0.01197 -0.00302 0.00006 0.06285 12 R12 -0.01134 -0.00130 0.00002 0.06416 13 R13 0.05356 0.09775 -0.00010 0.06528 14 R14 -0.00581 0.00195 0.00001 0.06646 15 R15 -0.00331 0.00776 0.00016 0.07669 16 R16 -0.00220 0.00110 -0.00009 0.07841 17 A1 0.02696 0.08214 0.00009 0.07993 18 A2 -0.03144 -0.04300 -0.00002 0.08284 19 A3 -0.04198 -0.04591 -0.00003 0.08480 20 A4 0.02263 0.03311 -0.00001 0.08690 21 A5 0.15304 0.10024 0.00024 0.09866 22 A6 -0.02859 -0.02156 0.00001 0.11716 23 A7 -0.01831 0.00855 -0.00047 0.14361 24 A8 -0.01397 -0.01687 -0.00004 0.15015 25 A9 0.00692 0.01000 -0.00003 0.15084 26 A10 -0.06204 -0.12255 0.00001 0.16047 27 A11 0.04943 0.04386 0.00004 0.19285 28 A12 0.02480 0.02657 -0.00005 0.22381 29 A13 -0.07040 -0.01490 0.00001 0.34338 30 A14 -0.06739 -0.01653 0.00000 0.34342 31 A15 0.02514 0.00807 -0.00001 0.34437 32 A16 -0.12404 -0.10878 0.00003 0.34441 33 A17 -0.05004 -0.04137 0.00005 0.34446 34 A18 -0.04741 -0.00613 0.00005 0.34525 35 A19 0.02893 0.05206 0.00001 0.34536 36 A20 0.05546 0.02280 0.00002 0.34580 37 A21 0.02873 0.00616 0.00001 0.34598 38 A22 -0.01482 0.02910 -0.00005 0.34711 39 A23 0.00579 0.00314 0.00011 0.38457 40 A24 -0.01598 -0.02546 0.00077 0.39526 41 A25 0.01429 0.07350 0.00013 0.40512 42 A26 0.24915 0.14016 0.00021 0.44419 43 A27 -0.05263 -0.00566 0.000001000.00000 44 A28 -0.06015 -0.03024 0.000001000.00000 45 A29 -0.03106 -0.05348 0.000001000.00000 46 A30 -0.01069 -0.01951 0.000001000.00000 47 D1 0.05819 0.07335 0.000001000.00000 48 D2 0.13442 0.06632 0.000001000.00000 49 D3 0.09007 0.15139 0.000001000.00000 50 D4 0.16630 0.14436 0.000001000.00000 51 D5 -0.12644 -0.08025 0.000001000.00000 52 D6 -0.05021 -0.08729 0.000001000.00000 53 D7 0.04347 0.02733 0.000001000.00000 54 D8 0.03170 0.00576 0.000001000.00000 55 D9 -0.00687 -0.00509 0.000001000.00000 56 D10 0.05750 0.02704 0.000001000.00000 57 D11 0.04573 0.00546 0.000001000.00000 58 D12 0.00716 -0.00538 0.000001000.00000 59 D13 0.04850 0.02192 0.000001000.00000 60 D14 0.03673 0.00034 0.000001000.00000 61 D15 -0.00184 -0.01050 0.000001000.00000 62 D16 -0.03382 -0.00864 0.000001000.00000 63 D17 0.07447 0.07578 0.000001000.00000 64 D18 -0.14233 -0.09209 0.000001000.00000 65 D19 -0.11421 -0.00699 0.000001000.00000 66 D20 -0.00592 0.07743 0.000001000.00000 67 D21 -0.22272 -0.09044 0.000001000.00000 68 D22 0.00663 0.04962 0.000001000.00000 69 D23 0.00298 0.07488 0.000001000.00000 70 D24 0.01558 0.07100 0.000001000.00000 71 D25 0.00770 0.04394 0.000001000.00000 72 D26 0.00405 0.06920 0.000001000.00000 73 D27 0.01665 0.06532 0.000001000.00000 74 D28 0.01016 0.04678 0.000001000.00000 75 D29 0.00651 0.07204 0.000001000.00000 76 D30 0.01912 0.06816 0.000001000.00000 77 D31 0.07704 -0.05084 0.000001000.00000 78 D32 0.15686 -0.06606 0.000001000.00000 79 D33 0.20169 0.04679 0.000001000.00000 80 D34 0.28151 0.03157 0.000001000.00000 81 D35 -0.04216 -0.12364 0.000001000.00000 82 D36 0.03766 -0.13886 0.000001000.00000 83 D37 -0.16730 -0.07919 0.000001000.00000 84 D38 0.11711 0.12093 0.000001000.00000 85 D39 -0.09730 -0.09868 0.000001000.00000 86 D40 -0.24279 -0.05824 0.000001000.00000 87 D41 0.04162 0.14187 0.000001000.00000 88 D42 -0.17279 -0.07773 0.000001000.00000 RFO step: Lambda0=9.040026200D-06 Lambda=-5.46917131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09093809 RMS(Int)= 0.00344738 Iteration 2 RMS(Cart)= 0.00439186 RMS(Int)= 0.00099015 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00099014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 0.00063 0.00000 0.01205 0.01155 2.62348 R2 4.04483 -0.00069 0.00000 -0.03629 -0.03655 4.00828 R3 2.02965 0.00002 0.00000 0.00228 0.00228 2.03192 R4 2.02988 -0.00004 0.00000 -0.00136 -0.00136 2.02853 R5 2.60779 -0.00021 0.00000 0.02185 0.02219 2.62999 R6 2.03400 -0.00002 0.00000 -0.00138 -0.00138 2.03262 R7 4.05709 0.00034 0.00000 0.03335 0.03367 4.09077 R8 2.02901 0.00004 0.00000 0.00244 0.00244 2.03145 R9 2.03006 0.00001 0.00000 0.00073 0.00073 2.03079 R10 2.61002 -0.00031 0.00000 0.01185 0.01158 2.62160 R11 2.02957 0.00001 0.00000 0.00083 0.00083 2.03040 R12 2.02940 0.00005 0.00000 0.00212 0.00212 2.03152 R13 2.60959 0.00067 0.00000 0.02106 0.02136 2.63096 R14 2.03403 0.00000 0.00000 -0.00082 -0.00082 2.03321 R15 2.03037 -0.00005 0.00000 -0.00195 -0.00195 2.02843 R16 2.02922 0.00003 0.00000 0.00338 0.00338 2.03260 A1 1.80727 0.00006 0.00000 -0.01109 -0.01527 1.79200 A2 2.08307 0.00009 0.00000 0.02406 0.02499 2.10806 A3 2.07858 -0.00014 0.00000 -0.02745 -0.02730 2.05127 A4 1.77102 -0.00012 0.00000 -0.00665 -0.00477 1.76624 A5 1.58923 0.00012 0.00000 0.03467 0.03599 1.62523 A6 2.00053 0.00002 0.00000 -0.00606 -0.00645 1.99409 A7 2.12382 0.00002 0.00000 -0.00015 -0.00165 2.12218 A8 2.05117 -0.00009 0.00000 -0.00956 -0.00939 2.04178 A9 2.05059 0.00004 0.00000 -0.00078 -0.00030 2.05028 A10 1.80019 -0.00010 0.00000 -0.01126 -0.01353 1.78665 A11 2.09375 0.00002 0.00000 0.00605 0.00598 2.09973 A12 2.07139 0.00005 0.00000 -0.00123 -0.00062 2.07077 A13 1.75734 0.00005 0.00000 0.00055 0.00224 1.75957 A14 1.59638 0.00001 0.00000 0.01081 0.01080 1.60718 A15 2.00383 -0.00005 0.00000 -0.00477 -0.00494 1.99889 A16 1.80379 0.00001 0.00000 -0.01792 -0.02093 1.78287 A17 1.58686 -0.00005 0.00000 0.02752 0.02855 1.61541 A18 1.76884 -0.00001 0.00000 -0.01772 -0.01645 1.75239 A19 2.07956 0.00002 0.00000 -0.00607 -0.00617 2.07340 A20 2.08410 0.00003 0.00000 0.01254 0.01318 2.09729 A21 2.00269 -0.00003 0.00000 -0.00206 -0.00217 2.00052 A22 2.12559 -0.00004 0.00000 0.01780 0.01566 2.14125 A23 2.04969 0.00007 0.00000 -0.01248 -0.01186 2.03783 A24 2.05029 -0.00007 0.00000 -0.01343 -0.01247 2.03782 A25 1.80123 0.00009 0.00000 0.01000 0.00671 1.80794 A26 1.60140 0.00001 0.00000 0.00339 0.00379 1.60519 A27 1.75845 0.00000 0.00000 0.02104 0.02307 1.78153 A28 2.07217 -0.00007 0.00000 0.00856 0.00889 2.08106 A29 2.09106 0.00002 0.00000 -0.01563 -0.01552 2.07554 A30 2.00227 -0.00001 0.00000 -0.01018 -0.01060 1.99167 D1 1.11010 0.00009 0.00000 0.10304 0.10241 1.21252 D2 -1.66429 0.00017 0.00000 0.13545 0.13557 -1.52872 D3 3.06014 0.00003 0.00000 0.09862 0.09752 -3.12553 D4 0.28575 0.00011 0.00000 0.13103 0.13067 0.41642 D5 -0.61713 -0.00004 0.00000 0.07750 0.07776 -0.53937 D6 2.89166 0.00004 0.00000 0.10991 0.11092 3.00258 D7 0.04529 -0.00011 0.00000 -0.15342 -0.15306 -0.10778 D8 -2.05037 -0.00005 0.00000 -0.16502 -0.16465 -2.21502 D9 2.21565 -0.00005 0.00000 -0.15798 -0.15769 2.05796 D10 -2.12397 -0.00018 0.00000 -0.17265 -0.17244 -2.29641 D11 2.06356 -0.00013 0.00000 -0.18426 -0.18403 1.87953 D12 0.04639 -0.00012 0.00000 -0.17721 -0.17706 -0.13067 D13 2.14511 -0.00021 0.00000 -0.17375 -0.17378 1.97133 D14 0.04945 -0.00016 0.00000 -0.18536 -0.18536 -0.13591 D15 -1.96772 -0.00015 0.00000 -0.17831 -0.17840 -2.14612 D16 -1.15231 0.00009 0.00000 0.03217 0.03387 -1.11844 D17 -3.08542 0.00009 0.00000 0.03660 0.03788 -3.04754 D18 0.57683 0.00005 0.00000 0.03793 0.03847 0.61530 D19 1.62220 -0.00001 0.00000 -0.00199 -0.00126 1.62095 D20 -0.31091 -0.00001 0.00000 0.00243 0.00275 -0.30815 D21 -2.93184 -0.00005 0.00000 0.00376 0.00334 -2.92850 D22 0.04657 -0.00015 0.00000 -0.12058 -0.11972 -0.07315 D23 2.14618 -0.00014 0.00000 -0.12189 -0.12164 2.02454 D24 -2.12148 -0.00018 0.00000 -0.11968 -0.11943 -2.24092 D25 2.21902 -0.00014 0.00000 -0.11809 -0.11749 2.10153 D26 -1.96456 -0.00013 0.00000 -0.11940 -0.11941 -2.08397 D27 0.05096 -0.00017 0.00000 -0.11719 -0.11720 -0.06624 D28 -2.04666 -0.00018 0.00000 -0.12052 -0.11985 -2.16651 D29 0.05295 -0.00017 0.00000 -0.12183 -0.12177 -0.06882 D30 2.06847 -0.00021 0.00000 -0.11962 -0.11956 1.94891 D31 1.10937 -0.00001 0.00000 0.05856 0.05808 1.16745 D32 -1.66490 0.00011 0.00000 0.08653 0.08676 -1.57814 D33 -0.61326 0.00004 0.00000 0.03854 0.03868 -0.57459 D34 2.89565 0.00016 0.00000 0.06651 0.06735 2.96300 D35 3.05477 0.00000 0.00000 0.02998 0.02914 3.08390 D36 0.28049 0.00012 0.00000 0.05795 0.05781 0.33831 D37 -1.15381 0.00007 0.00000 0.06277 0.06420 -1.08961 D38 0.58216 0.00012 0.00000 0.07556 0.07576 0.65792 D39 -3.08779 0.00000 0.00000 0.03689 0.03825 -3.04954 D40 1.62034 -0.00002 0.00000 0.03498 0.03564 1.65598 D41 -2.92687 0.00003 0.00000 0.04777 0.04720 -2.87967 D42 -0.31364 -0.00009 0.00000 0.00911 0.00970 -0.30394 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.327446 0.001800 NO RMS Displacement 0.091346 0.001200 NO Predicted change in Energy=-4.294538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741266 0.603793 1.075589 2 6 0 -0.027562 -0.549213 0.992969 3 6 0 0.327087 -1.603617 0.156689 4 6 0 0.177385 -0.707546 -1.808191 5 6 0 -0.311197 0.557502 -1.515755 6 6 0 0.430371 1.507131 -0.818175 7 1 0 0.463035 1.404511 1.737098 8 1 0 -1.061661 -0.467736 1.277485 9 1 0 -1.380885 0.672379 -1.501805 10 1 0 1.486102 1.582568 -0.996850 11 1 0 -0.037449 2.437662 -0.549500 12 1 0 1.799112 0.506883 0.921112 13 1 0 -0.326668 -2.449376 0.043045 14 1 0 1.369887 -1.824233 0.019698 15 1 0 1.228822 -0.825849 -1.995040 16 1 0 -0.449198 -1.427626 -2.302738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388288 0.000000 3 C 2.426640 1.391729 0.000000 4 C 3.217726 2.813106 2.164741 0.000000 5 C 2.797300 2.756621 2.806227 1.387291 0.000000 6 C 2.121089 2.778218 3.261562 2.439043 1.392242 7 H 1.075247 2.147429 3.400737 4.136600 3.449335 8 H 2.107008 1.075616 2.115427 3.333788 3.068631 9 H 3.339339 3.089930 3.293619 2.103871 1.075929 10 H 2.409936 3.285582 3.581305 2.759645 2.133145 11 H 2.571068 3.361656 4.118681 3.394524 2.131570 12 H 1.073450 2.111217 2.684290 3.399107 3.224017 13 H 3.395360 2.145329 1.074997 2.591353 3.386946 14 H 2.721283 2.127392 1.074649 2.451577 3.294893 15 H 3.422039 3.253187 2.459265 1.074443 2.124860 16 H 4.117883 3.436723 2.585028 1.075034 2.139887 6 7 8 9 10 6 C 0.000000 7 H 2.557542 0.000000 8 H 3.243155 2.457896 0.000000 9 H 2.108271 3.798230 3.020963 0.000000 10 H 1.073398 2.924525 3.983396 3.050088 0.000000 11 H 1.075607 2.558596 3.581651 2.414110 1.803474 12 H 2.428800 1.804625 3.043174 4.001286 2.221182 13 H 4.119315 4.283211 2.447643 3.639133 4.541375 14 H 3.561280 3.767842 3.055248 4.014323 3.557129 15 H 2.732276 4.414724 4.010484 3.049351 2.619742 16 H 3.404463 5.017314 3.756926 2.433014 3.809461 11 12 13 14 15 11 H 0.000000 12 H 3.043611 0.000000 13 H 4.931318 3.745585 0.000000 14 H 4.524195 2.535919 1.808217 0.000000 15 H 3.787286 3.256585 3.034663 2.252963 0.000000 16 H 4.264251 4.380688 2.561578 2.976588 1.809023 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 -1.002737 -1.247403 -0.223179 2 6 0 -1.371463 -0.077739 0.427413 3 6 0 -1.142853 1.173658 -0.137079 4 6 0 1.018651 1.256145 -0.221953 5 6 0 1.380908 0.073918 0.407085 6 6 0 1.115543 -1.179517 -0.137725 7 1 0 -1.198859 -2.207989 0.218373 8 1 0 -1.480832 -0.127449 1.496300 9 1 0 1.530071 0.117649 1.471726 10 1 0 1.199760 -1.318481 -1.198753 11 1 0 1.345646 -2.057105 0.440049 12 1 0 -1.018023 -1.244097 -1.296515 13 1 0 -1.357110 2.067530 0.420328 14 1 0 -1.227967 1.281382 -1.202922 15 1 0 1.023050 1.293494 -1.295738 16 1 0 1.195961 2.200703 0.259780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705121 3.7760438 2.3748034 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 228.2498864212 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= 7.75D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 -0.000763 -0.001770 -0.033885 Ang= -3.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.601779875 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012986 -0.002393679 -0.004110947 2 6 0.003395744 -0.008404034 -0.005751824 3 6 -0.001849499 0.010316960 0.009556388 4 6 -0.002216056 0.012096492 -0.000098921 5 6 0.003663080 -0.006061140 -0.001628741 6 6 -0.001107246 -0.005071117 0.000635226 7 1 -0.002239039 -0.001013395 -0.001710254 8 1 -0.000148044 -0.001584130 0.002046774 9 1 -0.000570498 0.000386323 -0.000926244 10 1 0.001001019 -0.001024585 -0.000345154 11 1 0.000059586 -0.001049777 -0.000289921 12 1 0.001688853 0.000523264 0.000710043 13 1 -0.000491692 0.001717121 0.000844392 14 1 -0.000167061 0.000954753 -0.001518693 15 1 0.000398416 -0.000582925 0.001310033 16 1 -0.000404577 0.001189867 0.001277845 ------------------------------------------------------------------- Cartesian Forces: Max 0.012096492 RMS 0.003559226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015228212 RMS 0.002506680 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 --- -0.05556 0.00307 0.01377 0.01935 0.02185 Eigenvalues --- 0.03328 0.04107 0.04223 0.05317 0.05347 Eigenvalues --- 0.06230 0.06452 0.06578 0.06649 0.07704 Eigenvalues --- 0.07836 0.07928 0.08207 0.08375 0.08675 Eigenvalues --- 0.09805 0.11695 0.14331 0.14872 0.14986 Eigenvalues --- 0.15912 0.19285 0.22488 0.34338 0.34342 Eigenvalues --- 0.34437 0.34441 0.34448 0.34526 0.34536 Eigenvalues --- 0.34581 0.34598 0.34718 0.38362 0.39573 Eigenvalues --- 0.40555 0.448951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D4 D41 1 0.66054 -0.43417 0.16474 0.16175 0.14776 A26 R5 D38 R10 D36 1 0.13860 -0.13274 0.13109 -0.12970 -0.12867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05550 0.10066 0.00447 -0.05556 2 R2 -0.05483 -0.43417 0.00146 0.00307 3 R3 -0.00109 0.00189 0.00002 0.01377 4 R4 -0.00301 0.00640 -0.00035 0.01935 5 R5 -0.07727 -0.13274 0.00211 0.02185 6 R6 -0.00548 0.00143 0.00091 0.03328 7 R7 0.60471 0.66054 0.00007 0.04107 8 R8 -0.01017 -0.00159 0.00149 0.04223 9 R9 -0.01090 -0.00285 -0.00043 0.05317 10 R10 -0.07445 -0.12970 -0.00098 0.05347 11 R11 -0.01097 -0.00284 0.00015 0.06230 12 R12 -0.01016 -0.00125 0.00014 0.06452 13 R13 0.05746 0.09865 -0.00011 0.06578 14 R14 -0.00537 0.00192 -0.00094 0.06649 15 R15 -0.00302 0.00762 0.00088 0.07704 16 R16 -0.00097 0.00137 0.00009 0.07836 17 A1 0.02331 0.08092 0.00083 0.07928 18 A2 -0.02871 -0.04278 -0.00045 0.08207 19 A3 -0.04476 -0.04806 0.00004 0.08375 20 A4 0.02253 0.02974 -0.00007 0.08675 21 A5 0.15676 0.10626 0.00095 0.09805 22 A6 -0.03097 -0.02348 -0.00376 0.11695 23 A7 -0.01319 0.01239 -0.00176 0.14331 24 A8 -0.01767 -0.01985 -0.00113 0.14872 25 A9 0.00367 0.00800 0.00069 0.14986 26 A10 -0.06978 -0.11956 -0.00164 0.15912 27 A11 0.04855 0.04150 -0.00023 0.19285 28 A12 0.02422 0.02814 -0.00621 0.22488 29 A13 -0.06658 -0.01498 0.00009 0.34338 30 A14 -0.05812 -0.01726 -0.00019 0.34342 31 A15 0.02414 0.00781 -0.00012 0.34437 32 A16 -0.12808 -0.11097 -0.00006 0.34441 33 A17 -0.03934 -0.03741 -0.00112 0.34448 34 A18 -0.04838 -0.00921 -0.00071 0.34526 35 A19 0.02609 0.04933 -0.00022 0.34536 36 A20 0.05452 0.02470 -0.00085 0.34581 37 A21 0.02772 0.00582 0.00002 0.34598 38 A22 -0.01446 0.02605 0.00219 0.34718 39 A23 0.00538 0.00403 0.00184 0.38362 40 A24 -0.01663 -0.02431 0.00406 0.39573 41 A25 0.01439 0.07456 -0.00200 0.40555 42 A26 0.24211 0.13860 -0.02066 0.44895 43 A27 -0.04507 -0.00250 0.000001000.00000 44 A28 -0.06074 -0.03303 0.000001000.00000 45 A29 -0.03248 -0.05566 0.000001000.00000 46 A30 -0.01684 -0.02337 0.000001000.00000 47 D1 0.08272 0.08875 0.000001000.00000 48 D2 0.15726 0.08577 0.000001000.00000 49 D3 0.11437 0.16474 0.000001000.00000 50 D4 0.18891 0.16175 0.000001000.00000 51 D5 -0.10001 -0.06657 0.000001000.00000 52 D6 -0.02547 -0.06955 0.000001000.00000 53 D7 0.01084 -0.00372 0.000001000.00000 54 D8 -0.00137 -0.02471 0.000001000.00000 55 D9 -0.03889 -0.03525 0.000001000.00000 56 D10 0.02368 -0.00158 0.000001000.00000 57 D11 0.01148 -0.02258 0.000001000.00000 58 D12 -0.02604 -0.03311 0.000001000.00000 59 D13 0.01368 -0.00803 0.000001000.00000 60 D14 0.00148 -0.02903 0.000001000.00000 61 D15 -0.03604 -0.03956 0.000001000.00000 62 D16 -0.03231 -0.00253 0.000001000.00000 63 D17 0.07780 0.08174 0.000001000.00000 64 D18 -0.13456 -0.08464 0.000001000.00000 65 D19 -0.11187 -0.00560 0.000001000.00000 66 D20 -0.00177 0.07867 0.000001000.00000 67 D21 -0.21413 -0.08771 0.000001000.00000 68 D22 -0.01267 0.03718 0.000001000.00000 69 D23 -0.01907 0.05847 0.000001000.00000 70 D24 -0.00614 0.05476 0.000001000.00000 71 D25 -0.01286 0.03075 0.000001000.00000 72 D26 -0.01926 0.05203 0.000001000.00000 73 D27 -0.00633 0.04832 0.000001000.00000 74 D28 -0.01013 0.03285 0.000001000.00000 75 D29 -0.01653 0.05413 0.000001000.00000 76 D30 -0.00360 0.05042 0.000001000.00000 77 D31 0.09071 -0.04025 0.000001000.00000 78 D32 0.16760 -0.05095 0.000001000.00000 79 D33 0.20530 0.05458 0.000001000.00000 80 D34 0.28220 0.04389 0.000001000.00000 81 D35 -0.03430 -0.11797 0.000001000.00000 82 D36 0.04260 -0.12867 0.000001000.00000 83 D37 -0.15987 -0.06901 0.000001000.00000 84 D38 0.11774 0.13109 0.000001000.00000 85 D39 -0.09806 -0.09066 0.000001000.00000 86 D40 -0.23213 -0.05234 0.000001000.00000 87 D41 0.04548 0.14776 0.000001000.00000 88 D42 -0.17032 -0.07399 0.000001000.00000 RFO step: Lambda0=3.574135242D-04 Lambda=-2.10911574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04010229 RMS(Int)= 0.00073805 Iteration 2 RMS(Cart)= 0.00089668 RMS(Int)= 0.00019086 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 -0.00390 0.00000 -0.01419 -0.01436 2.60912 R2 4.00828 -0.00219 0.00000 0.02489 0.02477 4.03305 R3 2.03192 -0.00123 0.00000 -0.00279 -0.00279 2.02913 R4 2.02853 0.00151 0.00000 0.00278 0.00278 2.03131 R5 2.62999 -0.01523 0.00000 -0.02093 -0.02078 2.60920 R6 2.03262 0.00056 0.00000 0.00140 0.00140 2.03402 R7 4.09077 0.00211 0.00000 -0.04904 -0.04891 4.04186 R8 2.03145 -0.00114 0.00000 -0.00265 -0.00265 2.02880 R9 2.03079 -0.00016 0.00000 -0.00036 -0.00036 2.03043 R10 2.62160 -0.01261 0.00000 -0.01357 -0.01366 2.60794 R11 2.03040 0.00023 0.00000 0.00016 0.00016 2.03057 R12 2.03152 -0.00115 0.00000 -0.00252 -0.00252 2.02900 R13 2.63096 -0.00553 0.00000 -0.02063 -0.02052 2.61043 R14 2.03321 0.00060 0.00000 0.00117 0.00117 2.03438 R15 2.02843 0.00097 0.00000 0.00219 0.00219 2.03062 R16 2.03260 -0.00101 0.00000 -0.00287 -0.00287 2.02973 A1 1.79200 0.00202 0.00000 0.01173 0.01089 1.80289 A2 2.10806 -0.00111 0.00000 -0.01512 -0.01488 2.09319 A3 2.05127 0.00032 0.00000 0.01726 0.01729 2.06857 A4 1.76624 -0.00060 0.00000 -0.00592 -0.00561 1.76063 A5 1.62523 -0.00111 0.00000 -0.02096 -0.02067 1.60456 A6 1.99409 0.00061 0.00000 0.00610 0.00591 1.99999 A7 2.12218 -0.00404 0.00000 -0.00638 -0.00660 2.11558 A8 2.04178 0.00279 0.00000 0.01112 0.01110 2.05289 A9 2.05028 0.00099 0.00000 0.00082 0.00089 2.05118 A10 1.78665 0.00172 0.00000 0.01989 0.01977 1.80642 A11 2.09973 -0.00148 0.00000 -0.01219 -0.01240 2.08733 A12 2.07077 0.00078 0.00000 0.00214 0.00234 2.07311 A13 1.75957 0.00046 0.00000 0.00462 0.00493 1.76450 A14 1.60718 -0.00247 0.00000 -0.01452 -0.01464 1.59254 A15 1.99889 0.00083 0.00000 0.00486 0.00485 2.00373 A16 1.78287 0.00134 0.00000 0.01880 0.01835 1.80122 A17 1.61541 -0.00191 0.00000 -0.01678 -0.01649 1.59891 A18 1.75239 -0.00008 0.00000 0.00837 0.00850 1.76089 A19 2.07340 0.00048 0.00000 0.00012 0.00009 2.07348 A20 2.09729 -0.00081 0.00000 -0.00897 -0.00891 2.08837 A21 2.00052 0.00063 0.00000 0.00330 0.00328 2.00380 A22 2.14125 -0.00396 0.00000 -0.01670 -0.01705 2.12420 A23 2.03783 0.00177 0.00000 0.00918 0.00924 2.04707 A24 2.03782 0.00192 0.00000 0.01118 0.01140 2.04922 A25 1.80794 0.00127 0.00000 0.00029 -0.00018 1.80776 A26 1.60519 -0.00100 0.00000 -0.00928 -0.00933 1.59586 A27 1.78153 0.00004 0.00000 -0.01312 -0.01273 1.76880 A28 2.08106 0.00010 0.00000 -0.00148 -0.00142 2.07965 A29 2.07554 -0.00088 0.00000 0.00501 0.00494 2.08048 A30 1.99167 0.00061 0.00000 0.00823 0.00808 1.99975 D1 1.21252 -0.00142 0.00000 -0.05739 -0.05736 1.15515 D2 -1.52872 -0.00099 0.00000 -0.07314 -0.07304 -1.60176 D3 -3.12553 -0.00123 0.00000 -0.06348 -0.06364 3.09402 D4 0.41642 -0.00080 0.00000 -0.07924 -0.07931 0.33711 D5 -0.53937 -0.00137 0.00000 -0.04509 -0.04499 -0.58435 D6 3.00258 -0.00095 0.00000 -0.06085 -0.06066 2.94192 D7 -0.10778 0.00029 0.00000 0.06277 0.06291 -0.04487 D8 -2.21502 0.00026 0.00000 0.06707 0.06720 -2.14782 D9 2.05796 -0.00013 0.00000 0.06273 0.06282 2.12077 D10 -2.29641 0.00095 0.00000 0.07716 0.07728 -2.21912 D11 1.87953 0.00092 0.00000 0.08146 0.08158 1.96111 D12 -0.13067 0.00053 0.00000 0.07712 0.07719 -0.05348 D13 1.97133 0.00068 0.00000 0.07693 0.07691 2.04824 D14 -0.13591 0.00065 0.00000 0.08123 0.08120 -0.05471 D15 -2.14612 0.00026 0.00000 0.07689 0.07682 -2.06930 D16 -1.11844 0.00133 0.00000 -0.00003 0.00026 -1.11818 D17 -3.04754 0.00021 0.00000 -0.01430 -0.01402 -3.06156 D18 0.61530 -0.00032 0.00000 -0.00479 -0.00462 0.61068 D19 1.62095 0.00129 0.00000 0.01803 0.01815 1.63910 D20 -0.30815 0.00017 0.00000 0.00377 0.00387 -0.30428 D21 -2.92850 -0.00037 0.00000 0.01328 0.01327 -2.91523 D22 -0.07315 0.00027 0.00000 0.04069 0.04092 -0.03222 D23 2.02454 0.00048 0.00000 0.03952 0.03954 2.06408 D24 -2.24092 0.00069 0.00000 0.04029 0.04029 -2.20063 D25 2.10153 -0.00050 0.00000 0.03683 0.03709 2.13862 D26 -2.08397 -0.00029 0.00000 0.03566 0.03571 -2.04826 D27 -0.06624 -0.00008 0.00000 0.03643 0.03646 -0.02979 D28 -2.16651 -0.00015 0.00000 0.03910 0.03933 -2.12717 D29 -0.06882 0.00006 0.00000 0.03793 0.03795 -0.03087 D30 1.94891 0.00027 0.00000 0.03870 0.03870 1.98761 D31 1.16745 -0.00108 0.00000 -0.02406 -0.02394 1.14351 D32 -1.57814 -0.00081 0.00000 -0.03735 -0.03713 -1.61528 D33 -0.57459 0.00023 0.00000 -0.01543 -0.01534 -0.58993 D34 2.96300 0.00050 0.00000 -0.02872 -0.02853 2.93447 D35 3.08390 -0.00060 0.00000 -0.00456 -0.00465 3.07925 D36 0.33831 -0.00033 0.00000 -0.01785 -0.01785 0.32046 D37 -1.08961 0.00078 0.00000 -0.01900 -0.01862 -1.10824 D38 0.65792 0.00040 0.00000 -0.03044 -0.03037 0.62755 D39 -3.04954 0.00028 0.00000 -0.00535 -0.00508 -3.05462 D40 1.65598 0.00048 0.00000 -0.00613 -0.00588 1.65010 D41 -2.87967 0.00010 0.00000 -0.01757 -0.01762 -2.89729 D42 -0.30394 -0.00002 0.00000 0.00752 0.00766 -0.29628 Item Value Threshold Converged? Maximum Force 0.015228 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.143361 0.001800 NO RMS Displacement 0.040041 0.001200 NO Predicted change in Energy=-9.745867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716334 0.599849 1.085346 2 6 0 -0.021774 -0.563830 0.999637 3 6 0 0.346435 -1.583369 0.144430 4 6 0 0.153694 -0.702364 -1.795002 5 6 0 -0.313222 0.566791 -1.519674 6 6 0 0.453937 1.490273 -0.836398 7 1 0 0.387171 1.397209 1.724760 8 1 0 -1.049819 -0.527179 1.316376 9 1 0 -1.380112 0.710679 -1.518275 10 1 0 1.515609 1.512984 -1.000749 11 1 0 0.022283 2.437888 -0.573031 12 1 0 1.781641 0.542781 0.953740 13 1 0 -0.285758 -2.445219 0.043665 14 1 0 1.392002 -1.769763 -0.018382 15 1 0 1.201124 -0.836882 -1.993516 16 1 0 -0.491102 -1.412617 -2.277295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380688 0.000000 3 C 2.405949 1.380731 0.000000 4 C 3.210721 2.803567 2.138859 0.000000 5 C 2.801287 2.776720 2.797781 1.380062 0.000000 6 C 2.134199 2.795830 3.228135 2.411789 1.381383 7 H 1.073769 2.130426 3.373862 4.105051 3.421476 8 H 2.107810 1.076356 2.106780 3.340630 3.127703 9 H 3.344580 3.131986 3.317863 2.103766 1.076550 10 H 2.413389 3.267759 3.502257 2.719084 2.123485 11 H 2.571052 3.389032 4.097601 3.372191 2.123606 12 H 1.074922 2.116365 2.689853 3.428729 3.241420 13 H 3.370716 2.126780 1.073595 2.571256 3.393669 14 H 2.699964 2.118820 1.074457 2.414358 3.259011 15 H 3.431998 3.244843 2.420444 1.074529 2.118507 16 H 4.100644 3.417454 2.568147 1.073698 2.126896 6 7 8 9 10 6 C 0.000000 7 H 2.563718 0.000000 8 H 3.311469 2.436183 0.000000 9 H 2.106290 3.756579 3.110728 0.000000 10 H 1.074558 2.952147 4.014069 3.049053 0.000000 11 H 1.074087 2.548725 3.675715 2.417323 1.807876 12 H 2.421804 1.808056 3.048522 4.016931 2.198202 13 H 4.099970 4.247725 2.425379 3.687406 4.472482 14 H 3.489548 3.752058 3.047635 4.010846 3.428812 15 H 2.704230 4.413531 4.014729 3.046897 2.570283 16 H 3.375804 4.968192 3.743078 2.423806 3.770358 11 12 13 14 15 11 H 0.000000 12 H 3.002966 0.000000 13 H 4.931525 3.745733 0.000000 14 H 4.459607 2.538641 1.809687 0.000000 15 H 3.759198 3.305569 2.991266 2.192683 0.000000 16 H 4.241989 4.407781 2.548586 2.962486 1.809871 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 -1.048560 -1.213614 -0.197006 2 6 0 -1.387351 -0.025118 0.418623 3 6 0 -1.088700 1.191737 -0.161451 4 6 0 1.049721 1.216602 -0.196842 5 6 0 1.388901 0.025415 0.411930 6 6 0 1.085240 -1.194649 -0.160305 7 1 0 -1.251340 -2.147464 0.292672 8 1 0 -1.549044 -0.042617 1.482621 9 1 0 1.560426 0.045491 1.474538 10 1 0 1.131475 -1.297671 -1.228913 11 1 0 1.295195 -2.095950 0.384891 12 1 0 -1.065980 -1.258576 -1.270846 13 1 0 -1.297110 2.099256 0.372948 14 1 0 -1.130794 1.278932 -1.231537 15 1 0 1.061540 1.271334 -1.269912 16 1 0 1.250128 2.145025 0.303852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442881 3.7671165 2.3879348 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 229.0415626831 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000813 0.001226 0.015589 Ang= 1.79 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) = -231.602714728 A.U. after 12 cycles NFock= 12 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 0.000717637 0.001497220 0.000321009 2 6 -0.000288527 -0.000569430 -0.001047384 3 6 0.000087573 -0.000778116 0.000390799 4 6 0.000064900 0.000210749 -0.001031523 5 6 -0.000615169 -0.001019637 0.000042168 6 6 0.000601780 0.001403065 0.001003437 7 1 -0.000446087 0.000156795 -0.000199871 8 1 0.000282218 -0.000136712 0.000721562 9 1 0.000101034 0.000236481 -0.000243638 10 1 -0.000240278 -0.000452816 -0.000001016 11 1 0.000389335 0.000256067 0.000013775 12 1 -0.000271459 0.000164613 0.000253006 13 1 0.000064250 -0.000367061 -0.000077117 14 1 -0.000269294 -0.000157447 -0.000067536 15 1 -0.000204977 -0.000147943 -0.000123443 16 1 0.000027063 -0.000295830 0.000045773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497220 RMS 0.000521802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637913 RMS 0.000340138 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 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05386 0.00191 0.01435 0.01816 0.01968 Eigenvalues --- 0.03289 0.04112 0.04123 0.05277 0.05299 Eigenvalues --- 0.06261 0.06431 0.06580 0.06615 0.07635 Eigenvalues --- 0.07828 0.07986 0.08280 0.08439 0.08704 Eigenvalues --- 0.09824 0.11748 0.14286 0.14931 0.15016 Eigenvalues --- 0.16064 0.19288 0.22586 0.34339 0.34342 Eigenvalues --- 0.34437 0.34441 0.34450 0.34528 0.34537 Eigenvalues --- 0.34583 0.34598 0.34726 0.38437 0.39455 Eigenvalues --- 0.40534 0.453541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 D41 1 0.64984 -0.43717 0.15835 0.15778 0.15540 A26 D38 R5 R10 D36 1 0.14604 0.14255 -0.13645 -0.13175 -0.12806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.09662 0.00063 -0.05386 2 R2 -0.03976 -0.43717 0.00084 0.00191 3 R3 -0.00226 0.00141 0.00016 0.01435 4 R4 -0.00317 0.00769 0.00058 0.01816 5 R5 -0.08373 -0.13645 0.00036 0.01968 6 R6 -0.00586 0.00164 0.00000 0.03289 7 R7 0.60005 0.64984 -0.00002 0.04112 8 R8 -0.01151 -0.00281 -0.00005 0.04123 9 R9 -0.01186 -0.00228 -0.00015 0.05277 10 R10 -0.08046 -0.13175 -0.00016 0.05299 11 R11 -0.01183 -0.00254 0.00004 0.06261 12 R12 -0.01147 -0.00203 -0.00001 0.06431 13 R13 0.05349 0.09350 -0.00028 0.06580 14 R14 -0.00578 0.00214 0.00001 0.06615 15 R15 -0.00330 0.00870 0.00060 0.07635 16 R16 -0.00214 0.00109 0.00005 0.07828 17 A1 0.02755 0.08347 -0.00017 0.07986 18 A2 -0.03056 -0.04405 0.00000 0.08280 19 A3 -0.04344 -0.04625 -0.00019 0.08439 20 A4 0.02025 0.02843 0.00005 0.08704 21 A5 0.15611 0.10927 0.00024 0.09824 22 A6 -0.02852 -0.02289 -0.00018 0.11748 23 A7 -0.01776 0.00529 -0.00032 0.14286 24 A8 -0.01528 -0.01624 0.00000 0.14931 25 A9 0.00499 0.01005 -0.00026 0.15016 26 A10 -0.06081 -0.11693 0.00007 0.16064 27 A11 0.04895 0.04452 0.00028 0.19288 28 A12 0.02611 0.02631 0.00108 0.22586 29 A13 -0.06946 -0.01931 -0.00025 0.34339 30 A14 -0.06854 -0.02361 -0.00011 0.34342 31 A15 0.02572 0.01201 0.00002 0.34437 32 A16 -0.12392 -0.10931 0.00001 0.34441 33 A17 -0.04902 -0.04499 0.00015 0.34450 34 A18 -0.04882 -0.01020 0.00014 0.34528 35 A19 0.02829 0.05063 0.00012 0.34537 36 A20 0.05590 0.02508 0.00018 0.34583 37 A21 0.02935 0.00944 0.00000 0.34598 38 A22 -0.01773 0.02402 -0.00038 0.34726 39 A23 0.00624 0.00367 0.00018 0.38437 40 A24 -0.01584 -0.02343 0.00113 0.39455 41 A25 0.01568 0.07613 0.00032 0.40534 42 A26 0.24879 0.14604 0.00220 0.45354 43 A27 -0.05176 -0.00868 0.000001000.00000 44 A28 -0.06091 -0.02863 0.000001000.00000 45 A29 -0.03220 -0.05798 0.000001000.00000 46 A30 -0.01271 -0.02184 0.000001000.00000 47 D1 0.06604 0.08412 0.000001000.00000 48 D2 0.14623 0.08469 0.000001000.00000 49 D3 0.09631 0.15778 0.000001000.00000 50 D4 0.17649 0.15835 0.000001000.00000 51 D5 -0.12091 -0.07943 0.000001000.00000 52 D6 -0.04073 -0.07887 0.000001000.00000 53 D7 0.02377 -0.00042 0.000001000.00000 54 D8 0.01121 -0.02669 0.000001000.00000 55 D9 -0.02759 -0.03736 0.000001000.00000 56 D10 0.03801 0.00309 0.000001000.00000 57 D11 0.02545 -0.02318 0.000001000.00000 58 D12 -0.01336 -0.03385 0.000001000.00000 59 D13 0.02892 -0.00210 0.000001000.00000 60 D14 0.01636 -0.02837 0.000001000.00000 61 D15 -0.02244 -0.03904 0.000001000.00000 62 D16 -0.02665 0.00021 0.000001000.00000 63 D17 0.07921 0.08520 0.000001000.00000 64 D18 -0.13558 -0.08865 0.000001000.00000 65 D19 -0.11104 -0.00591 0.000001000.00000 66 D20 -0.00518 0.07908 0.000001000.00000 67 D21 -0.21997 -0.09477 0.000001000.00000 68 D22 -0.00753 0.03635 0.000001000.00000 69 D23 -0.01307 0.05768 0.000001000.00000 70 D24 -0.00012 0.05590 0.000001000.00000 71 D25 -0.00745 0.03029 0.000001000.00000 72 D26 -0.01299 0.05163 0.000001000.00000 73 D27 -0.00004 0.04984 0.000001000.00000 74 D28 -0.00489 0.03495 0.000001000.00000 75 D29 -0.01043 0.05629 0.000001000.00000 76 D30 0.00252 0.05450 0.000001000.00000 77 D31 0.08348 -0.04356 0.000001000.00000 78 D32 0.16665 -0.05073 0.000001000.00000 79 D33 0.20623 0.05837 0.000001000.00000 80 D34 0.28940 0.05120 0.000001000.00000 81 D35 -0.03762 -0.12089 0.000001000.00000 82 D36 0.04556 -0.12806 0.000001000.00000 83 D37 -0.15974 -0.06825 0.000001000.00000 84 D38 0.12620 0.14255 0.000001000.00000 85 D39 -0.09091 -0.08263 0.000001000.00000 86 D40 -0.23841 -0.05540 0.000001000.00000 87 D41 0.04753 0.15540 0.000001000.00000 88 D42 -0.16958 -0.06979 0.000001000.00000 RFO step: Lambda0=7.325737906D-06 Lambda=-3.63176635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04630129 RMS(Int)= 0.00088776 Iteration 2 RMS(Cart)= 0.00115247 RMS(Int)= 0.00025139 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00025139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00148 0.00000 0.00666 0.00665 2.61577 R2 4.03305 -0.00036 0.00000 0.01152 0.01146 4.04451 R3 2.02913 0.00013 0.00000 0.00115 0.00115 2.03028 R4 2.03131 -0.00031 0.00000 -0.00291 -0.00291 2.02840 R5 2.60920 0.00086 0.00000 0.00554 0.00552 2.61472 R6 2.03402 -0.00006 0.00000 -0.00037 -0.00037 2.03365 R7 4.04186 0.00069 0.00000 0.00660 0.00666 4.04852 R8 2.02880 0.00026 0.00000 0.00173 0.00173 2.03053 R9 2.03043 -0.00022 0.00000 -0.00127 -0.00127 2.02916 R10 2.60794 0.00063 0.00000 0.00681 0.00686 2.61480 R11 2.03057 -0.00016 0.00000 -0.00151 -0.00151 2.02906 R12 2.02900 0.00016 0.00000 0.00141 0.00141 2.03041 R13 2.61043 0.00164 0.00000 0.00456 0.00455 2.61499 R14 2.03438 -0.00007 0.00000 -0.00065 -0.00065 2.03374 R15 2.03062 -0.00025 0.00000 -0.00155 -0.00155 2.02907 R16 2.02973 0.00007 0.00000 -0.00004 -0.00004 2.02969 A1 1.80289 0.00000 0.00000 0.00473 0.00371 1.80660 A2 2.09319 0.00011 0.00000 -0.00837 -0.00824 2.08494 A3 2.06857 -0.00010 0.00000 0.00911 0.00922 2.07778 A4 1.76063 -0.00005 0.00000 0.00564 0.00614 1.76677 A5 1.60456 -0.00006 0.00000 -0.01466 -0.01439 1.59017 A6 1.99999 0.00004 0.00000 0.00153 0.00147 2.00146 A7 2.11558 0.00079 0.00000 0.01700 0.01647 2.13205 A8 2.05289 -0.00051 0.00000 -0.00677 -0.00672 2.04617 A9 2.05118 -0.00019 0.00000 -0.00195 -0.00186 2.04932 A10 1.80642 -0.00033 0.00000 -0.00339 -0.00410 1.80232 A11 2.08733 0.00011 0.00000 0.00354 0.00366 2.09099 A12 2.07311 0.00013 0.00000 0.00121 0.00126 2.07438 A13 1.76450 0.00026 0.00000 -0.00055 -0.00014 1.76436 A14 1.59254 -0.00005 0.00000 0.00464 0.00476 1.59730 A15 2.00373 -0.00018 0.00000 -0.00523 -0.00528 1.99845 A16 1.80122 -0.00010 0.00000 0.00483 0.00417 1.80539 A17 1.59891 -0.00003 0.00000 -0.00752 -0.00744 1.59147 A18 1.76089 -0.00001 0.00000 0.00844 0.00882 1.76971 A19 2.07348 0.00004 0.00000 0.00247 0.00252 2.07600 A20 2.08837 0.00015 0.00000 -0.00052 -0.00046 2.08792 A21 2.00380 -0.00013 0.00000 -0.00525 -0.00528 1.99852 A22 2.12420 0.00066 0.00000 0.00327 0.00273 2.12692 A23 2.04707 -0.00012 0.00000 0.00407 0.00423 2.05130 A24 2.04922 -0.00047 0.00000 -0.00032 -0.00023 2.04899 A25 1.80776 -0.00015 0.00000 -0.00431 -0.00532 1.80245 A26 1.59586 -0.00006 0.00000 0.00018 0.00043 1.59630 A27 1.76880 0.00009 0.00000 -0.00759 -0.00712 1.76168 A28 2.07965 -0.00006 0.00000 -0.00940 -0.00939 2.07026 A29 2.08048 0.00013 0.00000 0.01308 0.01327 2.09375 A30 1.99975 -0.00001 0.00000 0.00186 0.00177 2.00152 D1 1.15515 -0.00014 0.00000 -0.04653 -0.04679 1.10836 D2 -1.60176 -0.00036 0.00000 -0.06992 -0.06994 -1.67170 D3 3.09402 -0.00016 0.00000 -0.04013 -0.04046 3.05356 D4 0.33711 -0.00038 0.00000 -0.06352 -0.06361 0.27349 D5 -0.58435 -0.00004 0.00000 -0.03497 -0.03497 -0.61932 D6 2.94192 -0.00025 0.00000 -0.05836 -0.05812 2.88380 D7 -0.04487 0.00021 0.00000 0.08019 0.08014 0.03527 D8 -2.14782 0.00031 0.00000 0.09068 0.09068 -2.05714 D9 2.12077 0.00033 0.00000 0.08967 0.08963 2.21040 D10 -2.21912 0.00011 0.00000 0.08517 0.08515 -2.13398 D11 1.96111 0.00022 0.00000 0.09567 0.09569 2.05680 D12 -0.05348 0.00023 0.00000 0.09465 0.09464 0.04116 D13 2.04824 0.00009 0.00000 0.08623 0.08618 2.13442 D14 -0.05471 0.00020 0.00000 0.09673 0.09673 0.04201 D15 -2.06930 0.00021 0.00000 0.09571 0.09567 -1.97363 D16 -1.11818 0.00014 0.00000 -0.01962 -0.01930 -1.13748 D17 -3.06156 0.00000 0.00000 -0.01824 -0.01798 -3.07954 D18 0.61068 -0.00007 0.00000 -0.01571 -0.01568 0.59500 D19 1.63910 0.00029 0.00000 0.00273 0.00287 1.64197 D20 -0.30428 0.00015 0.00000 0.00410 0.00419 -0.30009 D21 -2.91523 0.00008 0.00000 0.00663 0.00649 -2.90874 D22 -0.03222 0.00005 0.00000 0.05918 0.05920 0.02698 D23 2.06408 0.00007 0.00000 0.06041 0.06037 2.12445 D24 -2.20063 -0.00008 0.00000 0.05435 0.05431 -2.14632 D25 2.13862 0.00014 0.00000 0.06150 0.06153 2.20015 D26 -2.04826 0.00016 0.00000 0.06272 0.06271 -1.98556 D27 -0.02979 0.00002 0.00000 0.05667 0.05665 0.02686 D28 -2.12717 -0.00002 0.00000 0.05713 0.05719 -2.06998 D29 -0.03087 0.00000 0.00000 0.05835 0.05836 0.02750 D30 1.98761 -0.00014 0.00000 0.05230 0.05230 2.03991 D31 1.14351 -0.00011 0.00000 -0.02705 -0.02738 1.11613 D32 -1.61528 -0.00020 0.00000 -0.04751 -0.04767 -1.66295 D33 -0.58993 -0.00003 0.00000 -0.02180 -0.02186 -0.61178 D34 2.93447 -0.00012 0.00000 -0.04226 -0.04214 2.89233 D35 3.07925 -0.00012 0.00000 -0.01343 -0.01368 3.06557 D36 0.32046 -0.00021 0.00000 -0.03388 -0.03397 0.28649 D37 -1.10824 -0.00003 0.00000 -0.03795 -0.03776 -1.14600 D38 0.62755 -0.00021 0.00000 -0.04352 -0.04354 0.58401 D39 -3.05462 -0.00009 0.00000 -0.03180 -0.03151 -3.08613 D40 1.65010 0.00014 0.00000 -0.01655 -0.01658 1.63353 D41 -2.89729 -0.00004 0.00000 -0.02213 -0.02236 -2.91964 D42 -0.29628 0.00007 0.00000 -0.01040 -0.01032 -0.30660 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.167873 0.001800 NO RMS Displacement 0.046255 0.001200 NO Predicted change in Energy=-2.023296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684753 0.615726 1.101860 2 6 0 -0.013990 -0.574633 0.997807 3 6 0 0.376654 -1.585067 0.137047 4 6 0 0.119734 -0.707217 -1.800267 5 6 0 -0.312964 0.576195 -1.517018 6 6 0 0.485261 1.484364 -0.844007 7 1 0 0.298337 1.402684 1.722884 8 1 0 -1.037037 -0.576024 1.331715 9 1 0 -1.374241 0.754843 -1.517648 10 1 0 1.547217 1.449205 -0.998691 11 1 0 0.100246 2.455663 -0.595080 12 1 0 1.754033 0.602213 1.009077 13 1 0 -0.225402 -2.470231 0.044364 14 1 0 1.424542 -1.738650 -0.040045 15 1 0 1.155430 -0.866640 -2.034401 16 1 0 -0.554128 -1.405198 -2.261966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384205 0.000000 3 C 2.422659 1.383650 0.000000 4 C 3.239099 2.804403 2.142385 0.000000 5 C 2.802770 2.781750 2.807588 1.383691 0.000000 6 C 2.140263 2.807312 3.224232 2.418898 1.383792 7 H 1.074380 2.129100 3.383440 4.110495 3.399079 8 H 2.106576 1.076160 2.108061 3.341353 3.157082 9 H 3.334761 3.153617 3.358395 2.109372 1.076208 10 H 2.418852 3.243346 3.444840 2.707469 2.119219 11 H 2.570335 3.425352 4.115812 3.384770 2.133803 12 H 1.073383 2.123912 2.727967 3.503991 3.264094 13 H 3.386711 2.132379 1.074512 2.574879 3.424367 14 H 2.719250 2.121661 1.073787 2.421727 3.249443 15 H 3.500726 3.262989 2.416157 1.073732 2.122649 16 H 4.115129 3.407009 2.579529 1.074446 2.130499 6 7 8 9 10 6 C 0.000000 7 H 2.574984 0.000000 8 H 3.361006 2.418992 0.000000 9 H 2.108018 3.703817 3.162876 0.000000 10 H 1.073739 2.994801 4.026253 3.047355 0.000000 11 H 1.074068 2.553617 3.767901 2.432701 1.808200 12 H 2.412860 1.808128 3.046705 4.024143 2.188903 13 H 4.114981 4.253375 2.429824 3.763085 4.426299 14 H 3.452018 3.774153 3.048408 4.029144 3.331137 15 H 2.719079 4.472319 4.027668 3.048848 2.566970 16 H 3.382382 4.948730 3.719580 2.427421 3.762863 11 12 13 14 15 11 H 0.000000 12 H 2.956959 0.000000 13 H 4.977888 3.780046 0.000000 14 H 4.433293 2.586283 1.806834 0.000000 15 H 3.771308 3.431999 2.966389 2.193235 0.000000 16 H 4.255933 4.478507 2.561545 2.993870 1.806770 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 -1.088467 -1.199255 -0.162998 2 6 0 -1.391501 0.023993 0.409592 3 6 0 -1.051559 1.222954 -0.191587 4 6 0 1.090479 1.197400 -0.162742 5 6 0 1.389828 -0.024233 0.413978 6 6 0 1.051479 -1.220998 -0.192778 7 1 0 -1.299351 -2.102886 0.378547 8 1 0 -1.585449 0.037832 1.468041 9 1 0 1.576423 -0.041642 1.473743 10 1 0 1.063388 -1.275355 -1.265074 11 1 0 1.252774 -2.150873 0.305655 12 1 0 -1.125135 -1.298080 -1.231192 13 1 0 -1.254020 2.149743 0.313040 14 1 0 -1.064819 1.287300 -1.263363 15 1 0 1.128185 1.290581 -1.231759 16 1 0 1.306452 2.104212 0.371564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145091 3.7544130 2.3710132 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 228.5225873938 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.000328 0.000574 0.014507 Ang= -1.66 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) = -231.602696777 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.001166945 -0.002150352 -0.001134024 2 6 0.001080208 -0.000349539 0.000424953 3 6 -0.000432813 0.002089183 0.001592734 4 6 -0.000464203 0.001896917 0.000767981 5 6 0.001317401 0.000575913 -0.000521563 6 6 -0.001159166 -0.002589545 -0.000917097 7 1 0.000249354 -0.000502908 0.000190850 8 1 -0.000495056 0.000113097 -0.000844624 9 1 -0.000138660 -0.000315665 0.000450212 10 1 0.000442889 0.000213804 -0.000100377 11 1 -0.000433609 -0.000393481 -0.000152264 12 1 0.000536743 -0.000114956 -0.000324698 13 1 -0.000196664 0.000685273 0.000238354 14 1 0.000446490 0.000269013 -0.000222884 15 1 0.000454388 0.000140162 0.000293824 16 1 -0.000040358 0.000433084 0.000258623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589545 RMS 0.000861050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003239345 RMS 0.000709640 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 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04841 0.00304 0.01243 0.01443 0.01944 Eigenvalues --- 0.03205 0.03991 0.04083 0.05246 0.05280 Eigenvalues --- 0.06277 0.06419 0.06530 0.06606 0.07565 Eigenvalues --- 0.07832 0.07995 0.08289 0.08458 0.08695 Eigenvalues --- 0.09828 0.11728 0.14260 0.15050 0.15130 Eigenvalues --- 0.16066 0.19316 0.22618 0.34342 0.34344 Eigenvalues --- 0.34437 0.34441 0.34452 0.34528 0.34536 Eigenvalues --- 0.34586 0.34598 0.34743 0.38445 0.39408 Eigenvalues --- 0.40569 0.461241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D38 A26 1 0.64577 -0.45260 0.17703 0.15292 0.15060 D3 D4 D36 R5 R10 1 0.14834 0.14386 -0.13447 -0.12433 -0.12175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.10288 0.00012 -0.04841 2 R2 -0.03516 -0.45260 -0.00047 0.00304 3 R3 -0.00220 0.00273 -0.00047 0.01243 4 R4 -0.00393 0.00656 -0.00006 0.01443 5 R5 -0.08291 -0.12433 0.00022 0.01944 6 R6 -0.00609 0.00075 -0.00009 0.03205 7 R7 0.60323 0.64577 0.00031 0.03991 8 R8 -0.01138 -0.00154 -0.00002 0.04083 9 R9 -0.01235 -0.00327 0.00017 0.05246 10 R10 -0.08024 -0.12175 -0.00027 0.05280 11 R11 -0.01238 -0.00347 -0.00004 0.06277 12 R12 -0.01141 -0.00053 -0.00008 0.06419 13 R13 0.05439 0.10029 0.00030 0.06530 14 R14 -0.00608 0.00237 -0.00002 0.06606 15 R15 -0.00379 0.00772 -0.00042 0.07565 16 R16 -0.00232 0.00225 0.00006 0.07832 17 A1 0.02800 0.08618 0.00037 0.07995 18 A2 -0.03134 -0.04296 -0.00001 0.08289 19 A3 -0.04218 -0.04793 0.00017 0.08458 20 A4 0.02151 0.02779 0.00012 0.08695 21 A5 0.15405 0.11483 -0.00021 0.09828 22 A6 -0.02812 -0.02541 -0.00021 0.11728 23 A7 -0.01640 0.01211 0.00014 0.14260 24 A8 -0.01521 -0.01979 0.00000 0.15050 25 A9 0.00639 0.00864 -0.00029 0.15130 26 A10 -0.05970 -0.11661 -0.00021 0.16066 27 A11 0.04995 0.04621 -0.00013 0.19316 28 A12 0.02630 0.02644 -0.00213 0.22618 29 A13 -0.07051 -0.01907 0.00012 0.34342 30 A14 -0.06937 -0.01791 0.00049 0.34344 31 A15 0.02497 0.00715 -0.00004 0.34437 32 A16 -0.12291 -0.10910 -0.00001 0.34441 33 A17 -0.05170 -0.04295 -0.00030 0.34452 34 A18 -0.04757 -0.00585 -0.00028 0.34528 35 A19 0.02946 0.05007 -0.00015 0.34536 36 A20 0.05709 0.02783 -0.00028 0.34586 37 A21 0.02865 0.00493 -0.00011 0.34598 38 A22 -0.01544 0.03082 0.00070 0.34743 39 A23 0.00648 0.00203 -0.00006 0.38445 40 A24 -0.01617 -0.02507 -0.00104 0.39408 41 A25 0.01495 0.07925 -0.00071 0.40569 42 A26 0.25125 0.15060 -0.00598 0.46124 43 A27 -0.05350 -0.00604 0.000001000.00000 44 A28 -0.06122 -0.02924 0.000001000.00000 45 A29 -0.03023 -0.05646 0.000001000.00000 46 A30 -0.01108 -0.02529 0.000001000.00000 47 D1 0.05495 0.07394 0.000001000.00000 48 D2 0.13253 0.06946 0.000001000.00000 49 D3 0.08631 0.14834 0.000001000.00000 50 D4 0.16389 0.14386 0.000001000.00000 51 D5 -0.13133 -0.09868 0.000001000.00000 52 D6 -0.05376 -0.10315 0.000001000.00000 53 D7 0.04180 0.00234 0.000001000.00000 54 D8 0.03101 -0.02349 0.000001000.00000 55 D9 -0.00803 -0.03089 0.000001000.00000 56 D10 0.05596 0.00315 0.000001000.00000 57 D11 0.04516 -0.02268 0.000001000.00000 58 D12 0.00613 -0.03008 0.000001000.00000 59 D13 0.04704 -0.00030 0.000001000.00000 60 D14 0.03624 -0.02613 0.000001000.00000 61 D15 -0.00280 -0.03353 0.000001000.00000 62 D16 -0.02961 0.01412 0.000001000.00000 63 D17 0.07672 0.09828 0.000001000.00000 64 D18 -0.13900 -0.06805 0.000001000.00000 65 D19 -0.11155 0.01304 0.000001000.00000 66 D20 -0.00523 0.09720 0.000001000.00000 67 D21 -0.22095 -0.06912 0.000001000.00000 68 D22 0.00306 0.02299 0.000001000.00000 69 D23 -0.00121 0.04495 0.000001000.00000 70 D24 0.01055 0.03933 0.000001000.00000 71 D25 0.00457 0.01926 0.000001000.00000 72 D26 0.00030 0.04122 0.000001000.00000 73 D27 0.01206 0.03560 0.000001000.00000 74 D28 0.00566 0.02016 0.000001000.00000 75 D29 0.00139 0.04212 0.000001000.00000 76 D30 0.01316 0.03650 0.000001000.00000 77 D31 0.07762 -0.04466 0.000001000.00000 78 D32 0.15910 -0.06348 0.000001000.00000 79 D33 0.20288 0.05514 0.000001000.00000 80 D34 0.28435 0.03632 0.000001000.00000 81 D35 -0.04106 -0.11566 0.000001000.00000 82 D36 0.04042 -0.13447 0.000001000.00000 83 D37 -0.16533 -0.06279 0.000001000.00000 84 D38 0.12125 0.15292 0.000001000.00000 85 D39 -0.09475 -0.08459 0.000001000.00000 86 D40 -0.24224 -0.03868 0.000001000.00000 87 D41 0.04434 0.17703 0.000001000.00000 88 D42 -0.17166 -0.06047 0.000001000.00000 RFO step: Lambda0=3.008569053D-07 Lambda=-2.04492140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896608 RMS(Int)= 0.00014695 Iteration 2 RMS(Cart)= 0.00019488 RMS(Int)= 0.00004146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61577 -0.00267 0.00000 -0.00549 -0.00549 2.61028 R2 4.04451 0.00003 0.00000 -0.00121 -0.00122 4.04330 R3 2.03028 -0.00035 0.00000 -0.00086 -0.00086 2.02942 R4 2.02840 0.00056 0.00000 0.00168 0.00168 2.03008 R5 2.61472 -0.00324 0.00000 -0.00459 -0.00460 2.61012 R6 2.03365 0.00021 0.00000 0.00040 0.00040 2.03405 R7 4.04852 -0.00012 0.00000 -0.00722 -0.00721 4.04131 R8 2.03053 -0.00047 0.00000 -0.00118 -0.00118 2.02936 R9 2.02916 0.00043 0.00000 0.00098 0.00098 2.03015 R10 2.61480 -0.00267 0.00000 -0.00447 -0.00446 2.61034 R11 2.02906 0.00035 0.00000 0.00101 0.00101 2.03007 R12 2.03041 -0.00037 0.00000 -0.00100 -0.00100 2.02941 R13 2.61499 -0.00303 0.00000 -0.00496 -0.00496 2.61002 R14 2.03374 0.00008 0.00000 0.00029 0.00029 2.03403 R15 2.02907 0.00045 0.00000 0.00101 0.00101 2.03008 R16 2.02969 -0.00024 0.00000 -0.00027 -0.00027 2.02942 A1 1.80660 0.00032 0.00000 -0.00129 -0.00144 1.80516 A2 2.08494 -0.00030 0.00000 0.00247 0.00249 2.08743 A3 2.07778 0.00008 0.00000 -0.00286 -0.00284 2.07494 A4 1.76677 0.00003 0.00000 -0.00268 -0.00260 1.76417 A5 1.59017 -0.00007 0.00000 0.00440 0.00444 1.59461 A6 2.00146 0.00008 0.00000 0.00014 0.00014 2.00160 A7 2.13205 -0.00148 0.00000 -0.00850 -0.00860 2.12344 A8 2.04617 0.00091 0.00000 0.00400 0.00401 2.05018 A9 2.04932 0.00043 0.00000 0.00089 0.00090 2.05022 A10 1.80232 0.00050 0.00000 0.00318 0.00306 1.80538 A11 2.09099 -0.00034 0.00000 -0.00318 -0.00315 2.08784 A12 2.07438 0.00001 0.00000 0.00004 0.00005 2.07442 A13 1.76436 -0.00021 0.00000 -0.00029 -0.00022 1.76414 A14 1.59730 -0.00024 0.00000 -0.00279 -0.00276 1.59454 A15 1.99845 0.00031 0.00000 0.00317 0.00316 2.00161 A16 1.80539 0.00029 0.00000 -0.00011 -0.00020 1.80519 A17 1.59147 -0.00014 0.00000 0.00279 0.00280 1.59427 A18 1.76971 -0.00016 0.00000 -0.00460 -0.00453 1.76518 A19 2.07600 -0.00002 0.00000 -0.00166 -0.00165 2.07436 A20 2.08792 -0.00022 0.00000 -0.00027 -0.00027 2.08765 A21 1.99852 0.00025 0.00000 0.00307 0.00306 2.00158 A22 2.12692 -0.00139 0.00000 -0.00349 -0.00357 2.12335 A23 2.05130 0.00046 0.00000 -0.00102 -0.00100 2.05030 A24 2.04899 0.00079 0.00000 0.00128 0.00128 2.05027 A25 1.80245 0.00039 0.00000 0.00236 0.00219 1.80464 A26 1.59630 -0.00004 0.00000 -0.00123 -0.00118 1.59512 A27 1.76168 -0.00010 0.00000 0.00222 0.00229 1.76397 A28 2.07026 0.00006 0.00000 0.00374 0.00374 2.07401 A29 2.09375 -0.00032 0.00000 -0.00539 -0.00535 2.08839 A30 2.00152 0.00014 0.00000 0.00014 0.00013 2.00165 D1 1.10836 0.00012 0.00000 0.01864 0.01859 1.12695 D2 -1.67170 0.00043 0.00000 0.02964 0.02962 -1.64208 D3 3.05356 0.00024 0.00000 0.01559 0.01553 3.06909 D4 0.27349 0.00055 0.00000 0.02658 0.02657 0.30006 D5 -0.61932 -0.00001 0.00000 0.01512 0.01511 -0.60421 D6 2.88380 0.00030 0.00000 0.02611 0.02615 2.90995 D7 0.03527 -0.00011 0.00000 -0.03195 -0.03196 0.00330 D8 -2.05714 -0.00023 0.00000 -0.03588 -0.03589 -2.09302 D9 2.21040 -0.00035 0.00000 -0.03602 -0.03603 2.17437 D10 -2.13398 0.00008 0.00000 -0.03302 -0.03303 -2.16700 D11 2.05680 -0.00004 0.00000 -0.03695 -0.03695 2.01986 D12 0.04116 -0.00016 0.00000 -0.03709 -0.03709 0.00407 D13 2.13442 0.00001 0.00000 -0.03387 -0.03387 2.10054 D14 0.04201 -0.00011 0.00000 -0.03780 -0.03780 0.00422 D15 -1.97363 -0.00023 0.00000 -0.03793 -0.03794 -2.01157 D16 -1.13748 -0.00001 0.00000 0.00736 0.00740 -1.13008 D17 -3.07954 0.00005 0.00000 0.00699 0.00703 -3.07252 D18 0.59500 0.00000 0.00000 0.00597 0.00596 0.60096 D19 1.64197 -0.00023 0.00000 -0.00304 -0.00303 1.63894 D20 -0.30009 -0.00016 0.00000 -0.00342 -0.00340 -0.30350 D21 -2.90874 -0.00022 0.00000 -0.00444 -0.00446 -2.91320 D22 0.02698 0.00001 0.00000 -0.02415 -0.02416 0.00282 D23 2.12445 -0.00001 0.00000 -0.02509 -0.02510 2.09935 D24 -2.14632 0.00020 0.00000 -0.02184 -0.02185 -2.16817 D25 2.20015 -0.00026 0.00000 -0.02651 -0.02651 2.17364 D26 -1.98556 -0.00027 0.00000 -0.02745 -0.02745 -2.01300 D27 0.02686 -0.00007 0.00000 -0.02419 -0.02420 0.00266 D28 -2.06998 -0.00001 0.00000 -0.02393 -0.02392 -2.09390 D29 0.02750 -0.00003 0.00000 -0.02487 -0.02486 0.00263 D30 2.03991 0.00018 0.00000 -0.02161 -0.02161 2.01830 D31 1.11613 0.00004 0.00000 0.01196 0.01189 1.12802 D32 -1.66295 0.00029 0.00000 0.02172 0.02169 -1.64126 D33 -0.61178 0.00004 0.00000 0.00925 0.00924 -0.60255 D34 2.89233 0.00029 0.00000 0.01901 0.01903 2.91135 D35 3.06557 -0.00005 0.00000 0.00601 0.00597 3.07154 D36 0.28649 0.00019 0.00000 0.01578 0.01576 0.30226 D37 -1.14600 0.00010 0.00000 0.01522 0.01524 -1.13076 D38 0.58401 0.00031 0.00000 0.01638 0.01637 0.60038 D39 -3.08613 0.00010 0.00000 0.01334 0.01339 -3.07274 D40 1.63353 -0.00021 0.00000 0.00501 0.00500 1.63853 D41 -2.91964 0.00000 0.00000 0.00617 0.00613 -2.91351 D42 -0.30660 -0.00021 0.00000 0.00314 0.00315 -0.30345 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.067291 0.001800 NO RMS Displacement 0.018969 0.001200 NO Predicted change in Energy=-1.044202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697449 0.607376 1.095387 2 6 0 -0.017559 -0.570523 0.998869 3 6 0 0.364527 -1.582329 0.139792 4 6 0 0.133897 -0.704041 -1.796413 5 6 0 -0.313887 0.572748 -1.518252 6 6 0 0.472241 1.485550 -0.842670 7 1 0 0.333945 1.398596 1.723992 8 1 0 -1.043355 -0.556722 1.324644 9 1 0 -1.377708 0.736569 -1.516835 10 1 0 1.534660 1.471781 -1.001211 11 1 0 0.069267 2.447733 -0.587461 12 1 0 1.765642 0.576512 0.985514 13 1 0 -0.250173 -2.457645 0.043855 14 1 0 1.411870 -1.748561 -0.032192 15 1 0 1.175152 -0.851982 -2.015394 16 1 0 -0.527523 -1.407829 -2.265994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.412220 1.381215 0.000000 4 C 3.224889 2.802565 2.138567 0.000000 5 C 2.802696 2.780427 2.802447 1.381331 0.000000 6 C 2.139620 2.803320 3.223153 2.412139 1.381165 7 H 1.073922 2.127625 3.375876 4.105405 3.407911 8 H 2.106675 1.076372 2.106627 3.338955 3.144818 9 H 3.338663 3.144402 3.340222 2.106768 1.076361 10 H 2.417403 3.252800 3.463912 2.707154 2.119603 11 H 2.571674 3.410843 4.105786 3.376303 2.128085 12 H 1.074272 2.120300 2.709052 3.470090 3.254735 13 H 3.376101 2.127767 1.073889 2.570841 3.409915 14 H 2.707816 2.119936 1.074308 2.415929 3.251936 15 H 3.469133 3.253853 2.415646 1.074268 2.119963 16 H 4.106153 3.408882 2.571772 1.073918 2.127780 6 7 8 9 10 6 C 0.000000 7 H 2.571855 0.000000 8 H 3.341430 2.424810 0.000000 9 H 2.106604 3.724378 3.139808 0.000000 10 H 1.074272 2.978892 4.021266 3.047669 0.000000 11 H 1.073925 2.552167 3.731062 2.426016 1.808604 12 H 2.416918 1.808570 3.047899 4.020947 2.191332 13 H 4.105679 4.246722 2.425503 3.729623 4.440515 14 H 3.463994 3.761742 3.047887 4.020172 3.365216 15 H 2.708030 4.444743 4.020548 3.047811 2.560798 16 H 3.375948 4.953599 3.726010 2.425386 3.760908 11 12 13 14 15 11 H 0.000000 12 H 2.975468 0.000000 13 H 4.956141 3.762491 0.000000 14 H 4.440698 2.562586 1.808582 0.000000 15 H 3.761661 3.375607 2.974931 2.189288 0.000000 16 H 4.247234 4.446181 2.552340 2.977787 1.808555 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 -1.072264 -1.204447 -0.176864 2 6 0 -1.390414 0.003136 0.413490 3 6 0 -1.066677 1.207765 -0.179655 4 6 0 1.071885 1.204398 -0.176782 5 6 0 1.390006 -0.003063 0.413905 6 6 0 1.067352 -1.207735 -0.179623 7 1 0 -1.279381 -2.120454 0.344042 8 1 0 -1.570493 0.004774 1.474690 9 1 0 1.569301 -0.004698 1.475227 10 1 0 1.091986 -1.280356 -1.251154 11 1 0 1.272769 -2.126526 0.337041 12 1 0 -1.099343 -1.281508 -1.248026 13 1 0 -1.272260 2.126257 0.337399 14 1 0 -1.090632 1.281061 -1.251193 15 1 0 1.098654 1.280431 -1.248022 16 1 0 1.280067 2.120697 0.343176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370805 3.7592890 2.3807678 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 228.8607985686 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000178 -0.000192 -0.006290 Ang= 0.72 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) = -231.602801026 A.U. after 11 cycles NFock= 11 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 0.000034796 0.000128546 0.000176016 2 6 -0.000054466 0.000161658 0.000133139 3 6 0.000078169 -0.000317715 -0.000187041 4 6 0.000071752 -0.000242899 -0.000064902 5 6 -0.000125191 0.000139099 -0.000041030 6 6 0.000087794 0.000195533 -0.000032400 7 1 0.000060675 0.000020201 0.000058874 8 1 -0.000022472 0.000041044 -0.000104605 9 1 -0.000004648 -0.000034536 0.000073123 10 1 -0.000012210 0.000018749 0.000024565 11 1 -0.000006645 0.000004568 0.000011120 12 1 -0.000045027 -0.000013383 -0.000056321 13 1 0.000004846 -0.000062878 -0.000011994 14 1 -0.000045842 -0.000016544 0.000075072 15 1 -0.000034258 0.000024777 -0.000040006 16 1 0.000012726 -0.000046218 -0.000013611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317715 RMS 0.000095912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362653 RMS 0.000070214 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 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04967 0.00244 0.01214 0.01699 0.01970 Eigenvalues --- 0.03119 0.03936 0.04108 0.05253 0.05303 Eigenvalues --- 0.06270 0.06410 0.06534 0.06604 0.07589 Eigenvalues --- 0.07824 0.07990 0.08289 0.08478 0.08687 Eigenvalues --- 0.09812 0.11751 0.14235 0.14992 0.15082 Eigenvalues --- 0.16076 0.19293 0.22721 0.34342 0.34346 Eigenvalues --- 0.34437 0.34441 0.34453 0.34530 0.34537 Eigenvalues --- 0.34587 0.34598 0.34748 0.38450 0.39420 Eigenvalues --- 0.40556 0.464731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D41 D4 1 0.66150 -0.43693 0.15395 0.15304 0.14680 A26 D36 R5 D38 R10 1 0.14523 -0.13128 -0.12951 0.12948 -0.12628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 0.09955 -0.00006 -0.04967 2 R2 -0.03579 -0.43693 -0.00007 0.00244 3 R3 -0.00234 0.00215 0.00002 0.01214 4 R4 -0.00355 0.00687 0.00011 0.01699 5 R5 -0.08387 -0.12951 0.00005 0.01970 6 R6 -0.00598 0.00107 -0.00005 0.03119 7 R7 0.60120 0.66150 0.00003 0.03936 8 R8 -0.01157 -0.00233 0.00001 0.04108 9 R9 -0.01210 -0.00290 0.00001 0.05253 10 R10 -0.08086 -0.12628 0.00000 0.05303 11 R11 -0.01212 -0.00328 0.00000 0.06270 12 R12 -0.01156 -0.00134 0.00003 0.06410 13 R13 0.05335 0.09639 -0.00003 0.06534 14 R14 -0.00598 0.00221 0.00006 0.06604 15 R15 -0.00355 0.00800 -0.00001 0.07589 16 R16 -0.00234 0.00166 0.00003 0.07824 17 A1 0.02801 0.08283 -0.00003 0.07990 18 A2 -0.03116 -0.04428 0.00000 0.08289 19 A3 -0.04249 -0.04528 0.00003 0.08478 20 A4 0.02086 0.03081 0.00005 0.08687 21 A5 0.15476 0.10942 -0.00004 0.09812 22 A6 -0.02804 -0.02374 0.00012 0.11751 23 A7 -0.01751 0.01326 0.00006 0.14235 24 A8 -0.01505 -0.01942 -0.00001 0.14992 25 A9 0.00582 0.00806 0.00000 0.15082 26 A10 -0.05965 -0.11953 0.00008 0.16076 27 A11 0.04930 0.04497 0.00003 0.19293 28 A12 0.02644 0.03041 0.00019 0.22721 29 A13 -0.07034 -0.02310 0.00000 0.34342 30 A14 -0.06957 -0.02259 -0.00005 0.34346 31 A15 0.02549 0.01045 -0.00001 0.34437 32 A16 -0.12308 -0.11394 -0.00001 0.34441 33 A17 -0.05105 -0.04585 0.00001 0.34453 34 A18 -0.04831 -0.01023 0.00003 0.34530 35 A19 0.02904 0.04997 0.00002 0.34537 36 A20 0.05659 0.03021 0.00002 0.34587 37 A21 0.02916 0.00843 0.00001 0.34598 38 A22 -0.01703 0.02651 -0.00004 0.34748 39 A23 0.00648 0.00371 -0.00003 0.38450 40 A24 -0.01589 -0.02252 -0.00003 0.39420 41 A25 0.01528 0.07506 0.00005 0.40556 42 A26 0.25052 0.14523 0.00057 0.46473 43 A27 -0.05317 -0.00332 0.000001000.00000 44 A28 -0.06106 -0.03233 0.000001000.00000 45 A29 -0.03102 -0.05295 0.000001000.00000 46 A30 -0.01142 -0.02323 0.000001000.00000 47 D1 0.05916 0.07853 0.000001000.00000 48 D2 0.13854 0.07137 0.000001000.00000 49 D3 0.08994 0.15395 0.000001000.00000 50 D4 0.16931 0.14680 0.000001000.00000 51 D5 -0.12752 -0.08608 0.000001000.00000 52 D6 -0.04815 -0.09323 0.000001000.00000 53 D7 0.03460 0.00739 0.000001000.00000 54 D8 0.02312 -0.01346 0.000001000.00000 55 D9 -0.01597 -0.02239 0.000001000.00000 56 D10 0.04894 0.01005 0.000001000.00000 57 D11 0.03746 -0.01080 0.000001000.00000 58 D12 -0.00163 -0.01973 0.000001000.00000 59 D13 0.03988 0.00573 0.000001000.00000 60 D14 0.02840 -0.01512 0.000001000.00000 61 D15 -0.01069 -0.02405 0.000001000.00000 62 D16 -0.02816 0.00717 0.000001000.00000 63 D17 0.07786 0.09853 0.000001000.00000 64 D18 -0.13771 -0.08095 0.000001000.00000 65 D19 -0.11177 0.00874 0.000001000.00000 66 D20 -0.00575 0.10010 0.000001000.00000 67 D21 -0.22132 -0.07938 0.000001000.00000 68 D22 -0.00137 0.02520 0.000001000.00000 69 D23 -0.00630 0.04508 0.000001000.00000 70 D24 0.00613 0.04199 0.000001000.00000 71 D25 -0.00066 0.01714 0.000001000.00000 72 D26 -0.00560 0.03702 0.000001000.00000 73 D27 0.00683 0.03393 0.000001000.00000 74 D28 0.00119 0.01994 0.000001000.00000 75 D29 -0.00374 0.03982 0.000001000.00000 76 D30 0.00869 0.03673 0.000001000.00000 77 D31 0.07997 -0.03458 0.000001000.00000 78 D32 0.16289 -0.05281 0.000001000.00000 79 D33 0.20447 0.07137 0.000001000.00000 80 D34 0.28739 0.05314 0.000001000.00000 81 D35 -0.03974 -0.11304 0.000001000.00000 82 D36 0.04319 -0.13128 0.000001000.00000 83 D37 -0.16298 -0.07717 0.000001000.00000 84 D38 0.12366 0.12948 0.000001000.00000 85 D39 -0.09270 -0.10058 0.000001000.00000 86 D40 -0.24136 -0.05361 0.000001000.00000 87 D41 0.04528 0.15304 0.000001000.00000 88 D42 -0.17108 -0.07702 0.000001000.00000 RFO step: Lambda0=6.640556588D-08 Lambda=-4.32120014D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378648 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00017 0.00000 0.00060 0.00060 2.61088 R2 4.04330 0.00007 0.00000 0.00039 0.00039 4.04368 R3 2.02942 0.00003 0.00000 0.00008 0.00008 2.02950 R4 2.03008 -0.00004 0.00000 -0.00008 -0.00008 2.03000 R5 2.61012 0.00036 0.00000 0.00093 0.00093 2.61105 R6 2.03405 -0.00001 0.00000 -0.00005 -0.00005 2.03400 R7 4.04131 0.00003 0.00000 0.00223 0.00223 4.04354 R8 2.02936 0.00005 0.00000 0.00016 0.00016 2.02952 R9 2.03015 -0.00005 0.00000 -0.00024 -0.00024 2.02991 R10 2.61034 0.00031 0.00000 0.00056 0.00056 2.61090 R11 2.03007 -0.00003 0.00000 -0.00009 -0.00009 2.02998 R12 2.02941 0.00003 0.00000 0.00006 0.00006 2.02948 R13 2.61002 0.00020 0.00000 0.00099 0.00099 2.61101 R14 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 R15 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R16 2.02942 0.00001 0.00000 0.00007 0.00007 2.02949 A1 1.80516 -0.00006 0.00000 -0.00091 -0.00092 1.80424 A2 2.08743 0.00003 0.00000 0.00116 0.00117 2.08860 A3 2.07494 -0.00001 0.00000 -0.00085 -0.00085 2.07409 A4 1.76417 0.00001 0.00000 -0.00056 -0.00056 1.76362 A5 1.59461 0.00002 0.00000 0.00090 0.00090 1.59551 A6 2.00160 -0.00001 0.00000 -0.00005 -0.00005 2.00155 A7 2.12344 0.00015 0.00000 0.00030 0.00030 2.12374 A8 2.05018 -0.00007 0.00000 -0.00032 -0.00032 2.04986 A9 2.05022 -0.00007 0.00000 -0.00038 -0.00037 2.04985 A10 1.80538 -0.00008 0.00000 -0.00079 -0.00079 1.80459 A11 2.08784 0.00005 0.00000 0.00038 0.00038 2.08822 A12 2.07442 -0.00004 0.00000 -0.00023 -0.00023 2.07419 A13 1.76414 0.00000 0.00000 0.00021 0.00021 1.76435 A14 1.59454 0.00010 0.00000 0.00038 0.00038 1.59493 A15 2.00161 -0.00002 0.00000 -0.00004 -0.00004 2.00158 A16 1.80519 -0.00003 0.00000 -0.00104 -0.00104 1.80415 A17 1.59427 0.00007 0.00000 0.00126 0.00126 1.59553 A18 1.76518 -0.00003 0.00000 -0.00114 -0.00114 1.76404 A19 2.07436 -0.00001 0.00000 -0.00023 -0.00023 2.07412 A20 2.08765 0.00003 0.00000 0.00065 0.00065 2.08830 A21 2.00158 -0.00002 0.00000 0.00007 0.00007 2.00165 A22 2.12335 0.00011 0.00000 0.00073 0.00073 2.12408 A23 2.05030 -0.00005 0.00000 -0.00066 -0.00066 2.04964 A24 2.05027 -0.00005 0.00000 -0.00057 -0.00057 2.04971 A25 1.80464 -0.00005 0.00000 -0.00019 -0.00020 1.80444 A26 1.59512 0.00003 0.00000 -0.00019 -0.00019 1.59493 A27 1.76397 -0.00001 0.00000 0.00035 0.00035 1.76432 A28 2.07401 0.00001 0.00000 0.00074 0.00074 2.07474 A29 2.08839 0.00002 0.00000 -0.00057 -0.00057 2.08782 A30 2.00165 -0.00001 0.00000 -0.00012 -0.00012 2.00153 D1 1.12695 0.00005 0.00000 0.00454 0.00454 1.13149 D2 -1.64208 0.00005 0.00000 0.00581 0.00581 -1.63627 D3 3.06909 0.00004 0.00000 0.00375 0.00375 3.07284 D4 0.30006 0.00004 0.00000 0.00502 0.00502 0.30508 D5 -0.60421 0.00006 0.00000 0.00429 0.00429 -0.59992 D6 2.90995 0.00006 0.00000 0.00556 0.00556 2.91551 D7 0.00330 0.00001 0.00000 -0.00605 -0.00605 -0.00274 D8 -2.09302 -0.00001 0.00000 -0.00672 -0.00672 -2.09975 D9 2.17437 0.00000 0.00000 -0.00660 -0.00660 2.16778 D10 -2.16700 -0.00001 0.00000 -0.00673 -0.00673 -2.17373 D11 2.01986 -0.00002 0.00000 -0.00741 -0.00741 2.01245 D12 0.00407 -0.00002 0.00000 -0.00728 -0.00728 -0.00321 D13 2.10054 -0.00001 0.00000 -0.00682 -0.00682 2.09373 D14 0.00422 -0.00002 0.00000 -0.00750 -0.00750 -0.00328 D15 -2.01157 -0.00001 0.00000 -0.00737 -0.00737 -2.01894 D16 -1.13008 -0.00004 0.00000 0.00096 0.00096 -1.12912 D17 -3.07252 -0.00001 0.00000 0.00107 0.00107 -3.07144 D18 0.60096 0.00001 0.00000 0.00087 0.00087 0.60183 D19 1.63894 -0.00004 0.00000 -0.00030 -0.00030 1.63865 D20 -0.30350 -0.00001 0.00000 -0.00018 -0.00018 -0.30368 D21 -2.91320 0.00001 0.00000 -0.00039 -0.00039 -2.91359 D22 0.00282 -0.00002 0.00000 -0.00518 -0.00518 -0.00236 D23 2.09935 -0.00002 0.00000 -0.00522 -0.00522 2.09413 D24 -2.16817 -0.00003 0.00000 -0.00500 -0.00500 -2.17317 D25 2.17364 0.00000 0.00000 -0.00499 -0.00499 2.16866 D26 -2.01300 0.00000 0.00000 -0.00504 -0.00504 -2.01804 D27 0.00266 0.00000 0.00000 -0.00481 -0.00481 -0.00215 D28 -2.09390 0.00000 0.00000 -0.00491 -0.00491 -2.09882 D29 0.00263 0.00000 0.00000 -0.00496 -0.00496 -0.00233 D30 2.01830 0.00000 0.00000 -0.00473 -0.00473 2.01356 D31 1.12802 0.00004 0.00000 0.00330 0.00330 1.13132 D32 -1.64126 0.00005 0.00000 0.00492 0.00492 -1.63634 D33 -0.60255 -0.00002 0.00000 0.00249 0.00249 -0.60005 D34 2.91135 -0.00001 0.00000 0.00411 0.00412 2.91547 D35 3.07154 0.00000 0.00000 0.00146 0.00146 3.07300 D36 0.30226 0.00001 0.00000 0.00308 0.00308 0.30534 D37 -1.13076 -0.00003 0.00000 0.00184 0.00184 -1.12892 D38 0.60038 -0.00002 0.00000 0.00174 0.00174 0.60212 D39 -3.07274 0.00001 0.00000 0.00180 0.00180 -3.07093 D40 1.63853 -0.00004 0.00000 0.00020 0.00020 1.63872 D41 -2.91351 -0.00003 0.00000 0.00010 0.00010 -2.91342 D42 -0.30345 0.00000 0.00000 0.00016 0.00016 -0.30328 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.013058 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-2.128106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700114 0.606954 1.094726 2 6 0 -0.017972 -0.569475 0.998579 3 6 0 0.362098 -1.583578 0.140525 4 6 0 0.136589 -0.704079 -1.797039 5 6 0 -0.313905 0.571937 -1.518221 6 6 0 0.469941 1.487081 -0.842088 7 1 0 0.340855 1.399051 1.724736 8 1 0 -1.044304 -0.552148 1.322398 9 1 0 -1.378225 0.732541 -1.515318 10 1 0 1.532285 1.477863 -1.001166 11 1 0 0.063249 2.447388 -0.585566 12 1 0 1.767840 0.572945 0.981715 13 1 0 -0.255240 -2.457075 0.044005 14 1 0 1.409059 -1.753192 -0.029699 15 1 0 1.178556 -0.849874 -2.013829 16 1 0 -0.522495 -1.409105 -2.268124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381621 0.000000 3 C 2.413127 1.381707 0.000000 4 C 3.224697 2.803121 2.139749 0.000000 5 C 2.803025 2.779331 2.802617 1.381629 0.000000 6 C 2.139825 2.802773 3.225850 2.413346 1.381687 7 H 1.073964 2.128651 3.377314 4.107040 3.410220 8 H 2.106738 1.076344 2.106808 3.338934 3.141046 9 H 3.338801 3.140893 3.336906 2.106633 1.076373 10 H 2.417386 3.254823 3.470621 2.709659 2.120487 11 H 2.572193 3.408456 4.106726 3.377097 2.128240 12 H 1.074229 2.120031 2.708191 3.466013 3.253205 13 H 3.377127 2.128507 1.073974 2.572153 3.408652 14 H 2.708731 2.120131 1.074184 2.417294 3.254309 15 H 3.466175 3.253445 2.417884 1.074221 2.120051 16 H 4.107070 3.410406 2.571874 1.073952 2.128471 6 7 8 9 10 6 C 0.000000 7 H 2.571575 0.000000 8 H 3.337124 2.426462 0.000000 9 H 2.106724 3.727925 3.132820 0.000000 10 H 1.074228 2.975947 4.019790 3.048102 0.000000 11 H 1.073960 2.552170 3.723468 2.425487 1.808527 12 H 2.417942 1.808540 3.047959 4.019747 2.192300 13 H 4.106997 4.248517 2.426038 3.723739 4.446501 14 H 3.470056 3.762411 3.047895 4.019314 3.376189 15 H 2.708593 4.442553 4.019970 3.047897 2.563000 16 H 3.377336 4.957221 3.728070 2.426033 3.763228 11 12 13 14 15 11 H 0.000000 12 H 2.979184 0.000000 13 H 4.954952 3.762070 0.000000 14 H 4.445792 2.561756 1.808528 0.000000 15 H 3.762417 3.368227 2.978850 2.192234 0.000000 16 H 4.248133 4.442477 2.552569 2.976549 1.808585 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 -1.068661 -1.207272 -0.179571 2 6 0 -1.389690 -0.001667 0.414006 3 6 0 -1.071115 1.205853 -0.177196 4 6 0 1.068632 1.207402 -0.179536 5 6 0 1.389639 0.001683 0.413842 6 6 0 1.071162 -1.205942 -0.177152 7 1 0 -1.274475 -2.125819 0.337449 8 1 0 -1.566462 -0.002903 1.475734 9 1 0 1.566353 0.002964 1.475609 10 1 0 1.098342 -1.282395 -1.248312 11 1 0 1.277687 -2.122436 0.343208 12 1 0 -1.093955 -1.280245 -1.251020 13 1 0 -1.277783 2.122694 0.342527 14 1 0 -1.098259 1.281507 -1.248369 15 1 0 1.093973 1.280600 -1.250961 16 1 0 1.274781 2.125692 0.337783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335191 3.7593615 2.3800663 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 228.8208778285 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000039 -0.001455 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) = -231.602801967 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000099126 -0.000177999 -0.000023499 2 6 0.000121756 -0.000002121 -0.000074888 3 6 -0.000046965 0.000182845 0.000111111 4 6 -0.000037976 0.000210430 0.000064732 5 6 0.000132123 -0.000004215 0.000032504 6 6 -0.000118782 -0.000164312 -0.000099654 7 1 -0.000034977 -0.000046349 -0.000013456 8 1 -0.000009904 -0.000004672 0.000027103 9 1 0.000001204 0.000014420 -0.000020887 10 1 0.000005212 -0.000028046 -0.000021235 11 1 0.000003582 -0.000013503 -0.000011660 12 1 0.000023561 0.000002066 0.000006896 13 1 0.000000511 0.000038707 0.000021499 14 1 0.000047855 -0.000014442 -0.000008477 15 1 0.000023332 -0.000012058 -0.000021715 16 1 -0.000011404 0.000019250 0.000031624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210430 RMS 0.000071358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254483 RMS 0.000054309 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 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 0.00228 0.01215 0.01694 0.01964 Eigenvalues --- 0.03115 0.03891 0.04107 0.05254 0.05319 Eigenvalues --- 0.06269 0.06407 0.06542 0.06591 0.07586 Eigenvalues --- 0.07820 0.07983 0.08285 0.08478 0.08679 Eigenvalues --- 0.09802 0.11745 0.14196 0.14985 0.15083 Eigenvalues --- 0.16068 0.19290 0.22776 0.34342 0.34352 Eigenvalues --- 0.34437 0.34440 0.34454 0.34531 0.34538 Eigenvalues --- 0.34589 0.34599 0.34757 0.38447 0.39431 Eigenvalues --- 0.40561 0.470391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D3 A26 1 0.65691 -0.43952 0.15748 0.14896 0.14801 D4 D38 D36 R5 R10 1 0.14286 0.13482 -0.13095 -0.12896 -0.12597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05351 0.10027 0.00000 -0.04908 2 R2 -0.03618 -0.43952 0.00003 0.00228 3 R3 -0.00229 0.00222 -0.00002 0.01215 4 R4 -0.00353 0.00693 -0.00003 0.01694 5 R5 -0.08358 -0.12896 -0.00001 0.01964 6 R6 -0.00596 0.00097 -0.00002 0.03115 7 R7 0.60140 0.65691 0.00002 0.03891 8 R8 -0.01150 -0.00243 -0.00001 0.04107 9 R9 -0.01211 -0.00308 0.00000 0.05254 10 R10 -0.08057 -0.12597 -0.00002 0.05319 11 R11 -0.01209 -0.00343 0.00001 0.06269 12 R12 -0.01151 -0.00137 0.00002 0.06407 13 R13 0.05354 0.09684 0.00000 0.06542 14 R14 -0.00595 0.00225 0.00000 0.06591 15 R15 -0.00353 0.00797 -0.00001 0.07586 16 R16 -0.00229 0.00175 0.00000 0.07820 17 A1 0.02779 0.08391 0.00002 0.07983 18 A2 -0.03095 -0.04460 0.00000 0.08285 19 A3 -0.04246 -0.04491 -0.00001 0.08478 20 A4 0.02077 0.02861 0.00001 0.08679 21 A5 0.15477 0.11167 0.00001 0.09802 22 A6 -0.02798 -0.02419 -0.00002 0.11745 23 A7 -0.01720 0.01341 0.00004 0.14196 24 A8 -0.01519 -0.01989 -0.00001 0.14985 25 A9 0.00561 0.00804 0.00003 0.15083 26 A10 -0.06008 -0.11737 0.00000 0.16068 27 A11 0.04929 0.04570 0.00001 0.19290 28 A12 0.02632 0.03070 -0.00009 0.22776 29 A13 -0.07013 -0.02481 0.00000 0.34342 30 A14 -0.06913 -0.02706 0.00005 0.34352 31 A15 0.02547 0.01130 0.00001 0.34437 32 A16 -0.12333 -0.11352 0.00000 0.34440 33 A17 -0.05051 -0.04964 -0.00002 0.34454 34 A18 -0.04842 -0.01110 -0.00002 0.34531 35 A19 0.02889 0.04997 -0.00002 0.34538 36 A20 0.05650 0.03138 0.00000 0.34589 37 A21 0.02910 0.00912 -0.00001 0.34599 38 A22 -0.01699 0.02624 0.00002 0.34757 39 A23 0.00641 0.00379 -0.00002 0.38447 40 A24 -0.01594 -0.02261 -0.00010 0.39431 41 A25 0.01515 0.07566 0.00002 0.40561 42 A26 0.25009 0.14801 -0.00048 0.47039 43 A27 -0.05296 -0.00586 0.000001000.00000 44 A28 -0.06085 -0.03199 0.000001000.00000 45 A29 -0.03103 -0.05306 0.000001000.00000 46 A30 -0.01147 -0.02386 0.000001000.00000 47 D1 0.06037 0.07554 0.000001000.00000 48 D2 0.13964 0.06944 0.000001000.00000 49 D3 0.09104 0.14896 0.000001000.00000 50 D4 0.17031 0.14286 0.000001000.00000 51 D5 -0.12610 -0.09236 0.000001000.00000 52 D6 -0.04683 -0.09846 0.000001000.00000 53 D7 0.03314 0.00658 0.000001000.00000 54 D8 0.02164 -0.01549 0.000001000.00000 55 D9 -0.01739 -0.02414 0.000001000.00000 56 D10 0.04741 0.01019 0.000001000.00000 57 D11 0.03591 -0.01189 0.000001000.00000 58 D12 -0.00312 -0.02053 0.000001000.00000 59 D13 0.03831 0.00610 0.000001000.00000 60 D14 0.02682 -0.01598 0.000001000.00000 61 D15 -0.01222 -0.02463 0.000001000.00000 62 D16 -0.02822 0.01078 0.000001000.00000 63 D17 0.07789 0.10245 0.000001000.00000 64 D18 -0.13751 -0.08123 0.000001000.00000 65 D19 -0.11172 0.01118 0.000001000.00000 66 D20 -0.00562 0.10286 0.000001000.00000 67 D21 -0.22102 -0.08082 0.000001000.00000 68 D22 -0.00229 0.02388 0.000001000.00000 69 D23 -0.00734 0.04266 0.000001000.00000 70 D24 0.00513 0.03933 0.000001000.00000 71 D25 -0.00162 0.01680 0.000001000.00000 72 D26 -0.00667 0.03558 0.000001000.00000 73 D27 0.00579 0.03225 0.000001000.00000 74 D28 0.00028 0.01922 0.000001000.00000 75 D29 -0.00477 0.03801 0.000001000.00000 76 D30 0.00769 0.03468 0.000001000.00000 77 D31 0.08077 -0.03497 0.000001000.00000 78 D32 0.16363 -0.05225 0.000001000.00000 79 D33 0.20479 0.07522 0.000001000.00000 80 D34 0.28765 0.05794 0.000001000.00000 81 D35 -0.03934 -0.11367 0.000001000.00000 82 D36 0.04351 -0.13095 0.000001000.00000 83 D37 -0.16282 -0.07574 0.000001000.00000 84 D38 0.12342 0.13482 0.000001000.00000 85 D39 -0.09273 -0.09632 0.000001000.00000 86 D40 -0.24113 -0.05308 0.000001000.00000 87 D41 0.04512 0.15748 0.000001000.00000 88 D42 -0.17104 -0.07366 0.000001000.00000 RFO step: Lambda0=2.035985616D-11 Lambda=-1.03122101D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149677 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00024 0.00000 -0.00040 -0.00040 2.61048 R2 4.04368 0.00004 0.00000 0.00029 0.00029 4.04397 R3 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02944 R4 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R5 2.61105 -0.00023 0.00000 -0.00043 -0.00043 2.61062 R6 2.03400 0.00002 0.00000 0.00004 0.00004 2.03404 R7 4.04354 0.00001 0.00000 0.00003 0.00003 4.04357 R8 2.02952 -0.00003 0.00000 -0.00007 -0.00007 2.02945 R9 2.02991 0.00005 0.00000 0.00012 0.00012 2.03003 R10 2.61090 -0.00022 0.00000 -0.00029 -0.00029 2.61061 R11 2.02998 0.00003 0.00000 0.00005 0.00005 2.03003 R12 2.02948 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R13 2.61101 -0.00025 0.00000 -0.00053 -0.00053 2.61048 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R16 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 A1 1.80424 0.00003 0.00000 0.00021 0.00021 1.80445 A2 2.08860 -0.00002 0.00000 -0.00047 -0.00047 2.08812 A3 2.07409 0.00000 0.00000 0.00029 0.00029 2.07438 A4 1.76362 0.00001 0.00000 0.00044 0.00044 1.76405 A5 1.59551 -0.00001 0.00000 -0.00046 -0.00046 1.59506 A6 2.00155 0.00002 0.00000 0.00011 0.00011 2.00165 A7 2.12374 -0.00008 0.00000 -0.00003 -0.00003 2.12371 A8 2.04986 0.00003 0.00000 0.00006 0.00006 2.04992 A9 2.04985 0.00004 0.00000 0.00011 0.00011 2.04996 A10 1.80459 0.00002 0.00000 -0.00002 -0.00002 1.80457 A11 2.08822 -0.00003 0.00000 -0.00018 -0.00018 2.08804 A12 2.07419 0.00002 0.00000 0.00017 0.00017 2.07436 A13 1.76435 0.00001 0.00000 -0.00018 -0.00018 1.76416 A14 1.59493 -0.00001 0.00000 0.00019 0.00019 1.59512 A15 2.00158 0.00001 0.00000 0.00003 0.00003 2.00161 A16 1.80415 0.00003 0.00000 0.00028 0.00028 1.80442 A17 1.59553 -0.00001 0.00000 -0.00026 -0.00026 1.59527 A18 1.76404 -0.00001 0.00000 0.00016 0.00016 1.76420 A19 2.07412 0.00001 0.00000 0.00015 0.00015 2.07428 A20 2.08830 -0.00002 0.00000 -0.00023 -0.00023 2.08808 A21 2.00165 0.00001 0.00000 -0.00002 -0.00002 2.00164 A22 2.12408 -0.00008 0.00000 -0.00033 -0.00034 2.12375 A23 2.04964 0.00004 0.00000 0.00028 0.00028 2.04992 A24 2.04971 0.00003 0.00000 0.00021 0.00021 2.04992 A25 1.80444 0.00002 0.00000 -0.00002 -0.00003 1.80442 A26 1.59493 -0.00001 0.00000 0.00005 0.00005 1.59498 A27 1.76432 0.00000 0.00000 -0.00011 -0.00011 1.76421 A28 2.07474 -0.00001 0.00000 -0.00037 -0.00037 2.07437 A29 2.08782 -0.00001 0.00000 0.00027 0.00027 2.08810 A30 2.00153 0.00001 0.00000 0.00013 0.00013 2.00166 D1 1.13149 -0.00001 0.00000 -0.00138 -0.00138 1.13011 D2 -1.63627 -0.00001 0.00000 -0.00184 -0.00184 -1.63811 D3 3.07284 0.00000 0.00000 -0.00091 -0.00091 3.07193 D4 0.30508 0.00000 0.00000 -0.00138 -0.00138 0.30370 D5 -0.59992 -0.00001 0.00000 -0.00105 -0.00105 -0.60097 D6 2.91551 -0.00001 0.00000 -0.00151 -0.00151 2.91399 D7 -0.00274 0.00001 0.00000 0.00251 0.00251 -0.00023 D8 -2.09975 0.00001 0.00000 0.00288 0.00288 -2.09687 D9 2.16778 0.00000 0.00000 0.00275 0.00275 2.17052 D10 -2.17373 0.00002 0.00000 0.00276 0.00276 -2.17097 D11 2.01245 0.00003 0.00000 0.00314 0.00314 2.01559 D12 -0.00321 0.00002 0.00000 0.00301 0.00301 -0.00021 D13 2.09373 0.00001 0.00000 0.00271 0.00271 2.09644 D14 -0.00328 0.00001 0.00000 0.00308 0.00308 -0.00020 D15 -2.01894 0.00000 0.00000 0.00295 0.00295 -2.01599 D16 -1.12912 0.00001 0.00000 -0.00080 -0.00080 -1.12992 D17 -3.07144 0.00000 0.00000 -0.00048 -0.00048 -3.07192 D18 0.60183 0.00001 0.00000 -0.00053 -0.00053 0.60130 D19 1.63865 0.00000 0.00000 -0.00035 -0.00035 1.63830 D20 -0.30368 0.00000 0.00000 -0.00002 -0.00002 -0.30370 D21 -2.91359 0.00001 0.00000 -0.00007 -0.00007 -2.91367 D22 -0.00236 0.00001 0.00000 0.00209 0.00209 -0.00027 D23 2.09413 0.00002 0.00000 0.00222 0.00222 2.09635 D24 -2.17317 0.00002 0.00000 0.00216 0.00216 -2.17101 D25 2.16866 -0.00001 0.00000 0.00181 0.00181 2.17046 D26 -2.01804 0.00000 0.00000 0.00194 0.00194 -2.01610 D27 -0.00215 0.00000 0.00000 0.00188 0.00188 -0.00027 D28 -2.09882 -0.00001 0.00000 0.00186 0.00186 -2.09695 D29 -0.00233 0.00000 0.00000 0.00199 0.00199 -0.00034 D30 2.01356 0.00001 0.00000 0.00193 0.00193 2.01549 D31 1.13132 -0.00001 0.00000 -0.00104 -0.00104 1.13029 D32 -1.63634 -0.00001 0.00000 -0.00156 -0.00156 -1.63790 D33 -0.60005 -0.00002 0.00000 -0.00094 -0.00094 -0.60100 D34 2.91547 -0.00001 0.00000 -0.00147 -0.00147 2.91400 D35 3.07300 -0.00002 0.00000 -0.00075 -0.00075 3.07225 D36 0.30534 -0.00001 0.00000 -0.00127 -0.00127 0.30407 D37 -1.12892 0.00001 0.00000 -0.00110 -0.00110 -1.13003 D38 0.60212 0.00001 0.00000 -0.00118 -0.00118 0.60094 D39 -3.07093 0.00000 0.00000 -0.00108 -0.00108 -3.07201 D40 1.63872 0.00001 0.00000 -0.00056 -0.00056 1.63816 D41 -2.91342 0.00001 0.00000 -0.00064 -0.00064 -2.91406 D42 -0.30328 -0.00001 0.00000 -0.00054 -0.00054 -0.30382 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005186 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-5.155897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699014 0.607068 1.095086 2 6 0 -0.017853 -0.569823 0.998580 3 6 0 0.363233 -1.583173 0.140452 4 6 0 0.135549 -0.703887 -1.796975 5 6 0 -0.313977 0.572310 -1.518180 6 6 0 0.470839 1.486501 -0.842450 7 1 0 0.338111 1.398691 1.724705 8 1 0 -1.044139 -0.553710 1.322680 9 1 0 -1.378126 0.734020 -1.515419 10 1 0 1.533205 1.475256 -1.001357 11 1 0 0.065744 2.447606 -0.586497 12 1 0 1.766911 0.574246 0.983207 13 1 0 -0.253138 -2.457324 0.044085 14 1 0 1.410386 -1.751570 -0.030180 15 1 0 1.177199 -0.850422 -2.014922 16 1 0 -0.524512 -1.408556 -2.267185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381407 0.000000 3 C 2.412722 1.381480 0.000000 4 C 3.224920 2.802968 2.139768 0.000000 5 C 2.802947 2.779611 2.802817 1.381478 0.000000 6 C 2.139979 2.802976 3.224992 2.412745 1.381409 7 H 1.073936 2.128148 3.376685 4.106591 3.409460 8 H 2.106605 1.076366 2.106693 3.338632 3.141901 9 H 3.338467 3.141741 3.338206 2.106671 1.076369 10 H 2.417581 3.253901 3.467931 2.708341 2.120022 11 H 2.572223 3.409448 4.106596 3.376691 2.128134 12 H 1.074243 2.120027 2.708321 3.467618 3.253772 13 H 3.376639 2.128163 1.073936 2.571987 3.409260 14 H 2.708403 2.120081 1.074246 2.417522 3.253920 15 H 3.467721 3.253933 2.417665 1.074248 2.120030 16 H 4.106656 3.409604 2.572023 1.073935 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338474 2.425718 0.000000 9 H 2.106605 3.726347 3.134423 0.000000 10 H 1.074243 2.977503 4.020019 3.047874 0.000000 11 H 1.073935 2.552657 3.726218 2.425703 1.808594 12 H 2.417650 1.808590 3.047873 4.019940 2.192015 13 H 4.106560 4.247694 2.425744 3.725899 4.444001 14 H 3.468088 3.762119 3.047917 4.019937 3.372043 15 H 2.708292 4.443803 4.020195 3.047891 2.561802 16 H 3.376677 4.955799 3.726649 2.425787 3.762033 11 12 13 14 15 11 H 0.000000 12 H 2.977821 0.000000 13 H 4.955568 3.762043 0.000000 14 H 4.444169 2.561930 1.808568 0.000000 15 H 3.762010 3.371382 2.977836 2.192178 0.000000 16 H 4.247717 4.443779 2.552553 2.977530 1.808583 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 -1.069977 -1.206323 -0.178479 2 6 0 -1.389847 -0.000051 0.413867 3 6 0 -1.069863 1.206399 -0.178227 4 6 0 1.069904 1.206355 -0.178448 5 6 0 1.389763 0.000011 0.413926 6 6 0 1.070001 -1.206390 -0.178221 7 1 0 -1.276323 -2.123886 0.340017 8 1 0 -1.567367 -0.000188 1.475493 9 1 0 1.567056 0.000101 1.475594 10 1 0 1.096107 -1.281047 -1.249549 11 1 0 1.276334 -2.123828 0.340499 12 1 0 -1.095908 -1.280769 -1.249826 13 1 0 -1.276162 2.123809 0.340559 14 1 0 -1.096097 1.281161 -1.249547 15 1 0 1.096081 1.280755 -1.249796 16 1 0 1.276391 2.123889 0.340042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350845 3.7588616 2.3802635 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 228.8345833052 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000006 0.000480 Ang= -0.06 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) = -231.602802487 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000001120 -0.000008502 0.000045480 2 6 0.000008086 0.000010496 0.000005121 3 6 -0.000006941 -0.000010123 -0.000028929 4 6 -0.000000895 -0.000008549 0.000020123 5 6 0.000000315 0.000011913 -0.000002006 6 6 -0.000003117 0.000014313 -0.000040048 7 1 0.000000194 0.000000927 -0.000001374 8 1 -0.000004283 0.000000232 -0.000008683 9 1 -0.000000274 -0.000001663 -0.000001638 10 1 0.000001589 0.000003227 -0.000000980 11 1 0.000000662 -0.000002615 0.000010786 12 1 0.000001639 0.000002254 -0.000003343 13 1 0.000001701 -0.000002798 0.000000156 14 1 0.000002755 -0.000000205 0.000003022 15 1 0.000000901 -0.000004164 -0.000004462 16 1 -0.000001211 -0.000004742 0.000006776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045480 RMS 0.000011336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031243 RMS 0.000005673 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 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04927 0.00192 0.01180 0.01672 0.01955 Eigenvalues --- 0.03126 0.03830 0.04107 0.05253 0.05317 Eigenvalues --- 0.06269 0.06404 0.06552 0.06586 0.07583 Eigenvalues --- 0.07816 0.07981 0.08285 0.08483 0.08670 Eigenvalues --- 0.09801 0.11751 0.14156 0.14986 0.15092 Eigenvalues --- 0.16069 0.19287 0.22835 0.34342 0.34356 Eigenvalues --- 0.34437 0.34440 0.34455 0.34532 0.34539 Eigenvalues --- 0.34590 0.34599 0.34764 0.38447 0.39424 Eigenvalues --- 0.40565 0.475861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D3 A26 1 0.65624 -0.43812 0.15931 0.15150 0.14769 D4 D38 R5 R10 D36 1 0.14683 0.13915 -0.13131 -0.12885 -0.12457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 0.09696 -0.00003 -0.04927 2 R2 -0.03606 -0.43812 0.00000 0.00192 3 R3 -0.00231 0.00173 0.00000 0.01180 4 R4 -0.00353 0.00735 -0.00001 0.01672 5 R5 -0.08366 -0.13131 0.00000 0.01955 6 R6 -0.00595 0.00114 0.00001 0.03126 7 R7 0.60144 0.65624 0.00000 0.03830 8 R8 -0.01152 -0.00309 0.00000 0.04107 9 R9 -0.01209 -0.00235 0.00000 0.05253 10 R10 -0.08066 -0.12885 -0.00001 0.05317 11 R11 -0.01209 -0.00301 0.00000 0.06269 12 R12 -0.01152 -0.00177 0.00000 0.06404 13 R13 0.05343 0.09369 0.00001 0.06552 14 R14 -0.00595 0.00229 0.00000 0.06586 15 R15 -0.00353 0.00794 0.00000 0.07583 16 R16 -0.00231 0.00165 0.00000 0.07816 17 A1 0.02781 0.08361 0.00000 0.07981 18 A2 -0.03102 -0.04330 0.00000 0.08285 19 A3 -0.04244 -0.04629 -0.00001 0.08483 20 A4 0.02085 0.02615 0.00001 0.08670 21 A5 0.15470 0.11373 0.00000 0.09801 22 A6 -0.02799 -0.02380 0.00001 0.11751 23 A7 -0.01729 0.01122 0.00002 0.14156 24 A8 -0.01514 -0.01948 0.00000 0.14986 25 A9 0.00569 0.00925 0.00000 0.15092 26 A10 -0.06004 -0.11580 0.00001 0.16069 27 A11 0.04925 0.04516 0.00001 0.19287 28 A12 0.02636 0.03195 0.00002 0.22835 29 A13 -0.07020 -0.02520 0.00000 0.34342 30 A14 -0.06913 -0.03166 0.00000 0.34356 31 A15 0.02548 0.01227 0.00000 0.34437 32 A16 -0.12329 -0.11441 0.00000 0.34440 33 A17 -0.05058 -0.05119 0.00000 0.34455 34 A18 -0.04840 -0.01351 0.00000 0.34532 35 A19 0.02895 0.04961 0.00000 0.34539 36 A20 0.05649 0.03299 0.00000 0.34590 37 A21 0.02910 0.01034 0.00000 0.34599 38 A22 -0.01700 0.02495 0.00000 0.34764 39 A23 0.00645 0.00429 0.00000 0.38447 40 A24 -0.01592 -0.02270 0.00000 0.39424 41 A25 0.01515 0.07599 0.00000 0.40565 42 A26 0.25016 0.14769 0.00002 0.47586 43 A27 -0.05298 -0.00543 0.000001000.00000 44 A28 -0.06090 -0.03103 0.000001000.00000 45 A29 -0.03101 -0.05419 0.000001000.00000 46 A30 -0.01144 -0.02384 0.000001000.00000 47 D1 0.06007 0.08078 0.000001000.00000 48 D2 0.13929 0.07611 0.000001000.00000 49 D3 0.09081 0.15150 0.000001000.00000 50 D4 0.17003 0.14683 0.000001000.00000 51 D5 -0.12637 -0.08899 0.000001000.00000 52 D6 -0.04715 -0.09365 0.000001000.00000 53 D7 0.03372 -0.00480 0.000001000.00000 54 D8 0.02227 -0.02782 0.000001000.00000 55 D9 -0.01680 -0.03646 0.000001000.00000 56 D10 0.04801 -0.00152 0.000001000.00000 57 D11 0.03656 -0.02453 0.000001000.00000 58 D12 -0.00250 -0.03318 0.000001000.00000 59 D13 0.03889 -0.00621 0.000001000.00000 60 D14 0.02745 -0.02923 0.000001000.00000 61 D15 -0.01162 -0.03787 0.000001000.00000 62 D16 -0.02834 0.01612 0.000001000.00000 63 D17 0.07782 0.10739 0.000001000.00000 64 D18 -0.13762 -0.08005 0.000001000.00000 65 D19 -0.11180 0.01494 0.000001000.00000 66 D20 -0.00564 0.10622 0.000001000.00000 67 D21 -0.22108 -0.08123 0.000001000.00000 68 D22 -0.00191 0.01232 0.000001000.00000 69 D23 -0.00691 0.03014 0.000001000.00000 70 D24 0.00555 0.02741 0.000001000.00000 71 D25 -0.00126 0.00516 0.000001000.00000 72 D26 -0.00627 0.02297 0.000001000.00000 73 D27 0.00620 0.02025 0.000001000.00000 74 D28 0.00064 0.00748 0.000001000.00000 75 D29 -0.00437 0.02529 0.000001000.00000 76 D30 0.00810 0.02257 0.000001000.00000 77 D31 0.08053 -0.02836 0.000001000.00000 78 D32 0.16334 -0.04302 0.000001000.00000 79 D33 0.20463 0.08434 0.000001000.00000 80 D34 0.28744 0.06968 0.000001000.00000 81 D35 -0.03951 -0.10991 0.000001000.00000 82 D36 0.04330 -0.12457 0.000001000.00000 83 D37 -0.16299 -0.07147 0.000001000.00000 84 D38 0.12326 0.13915 0.000001000.00000 85 D39 -0.09288 -0.09230 0.000001000.00000 86 D40 -0.24125 -0.05131 0.000001000.00000 87 D41 0.04500 0.15931 0.000001000.00000 88 D42 -0.17114 -0.07215 0.000001000.00000 RFO step: Lambda0=2.025218116D-08 Lambda=-2.60799443D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027477 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00000 0.00000 0.00011 0.00011 2.61059 R2 4.04397 0.00003 0.00000 -0.00011 -0.00011 4.04387 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R5 2.61062 0.00002 0.00000 -0.00006 -0.00006 2.61056 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04357 -0.00002 0.00000 0.00042 0.00042 4.04399 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61061 0.00001 0.00000 -0.00004 -0.00004 2.61057 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00000 0.00000 0.00009 0.00009 2.61058 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80445 -0.00001 0.00000 0.00002 0.00002 1.80446 A2 2.08812 0.00000 0.00000 -0.00003 -0.00003 2.08809 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76405 0.00000 0.00000 0.00006 0.00006 1.76411 A5 1.59506 0.00000 0.00000 0.00004 0.00004 1.59509 A6 2.00165 0.00000 0.00000 -0.00003 -0.00003 2.00162 A7 2.12371 0.00001 0.00000 0.00005 0.00005 2.12376 A8 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 A9 2.04996 -0.00001 0.00000 -0.00006 -0.00006 2.04990 A10 1.80457 0.00000 0.00000 -0.00014 -0.00014 1.80443 A11 2.08804 0.00000 0.00000 0.00011 0.00011 2.08815 A12 2.07436 0.00000 0.00000 -0.00002 -0.00002 2.07434 A13 1.76416 0.00000 0.00000 -0.00012 -0.00012 1.76404 A14 1.59512 0.00001 0.00000 0.00000 0.00000 1.59512 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80442 0.00001 0.00000 -0.00003 -0.00003 1.80439 A17 1.59527 0.00000 0.00000 -0.00014 -0.00014 1.59513 A18 1.76420 -0.00001 0.00000 -0.00009 -0.00009 1.76411 A19 2.07428 0.00000 0.00000 0.00012 0.00012 2.07439 A20 2.08808 0.00000 0.00000 0.00000 0.00000 2.08807 A21 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 A22 2.12375 0.00001 0.00000 0.00008 0.00008 2.12382 A23 2.04992 -0.00001 0.00000 -0.00006 -0.00006 2.04987 A24 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A25 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80440 A26 1.59498 0.00000 0.00000 0.00022 0.00022 1.59520 A27 1.76421 0.00000 0.00000 -0.00017 -0.00017 1.76405 A28 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08809 A30 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 D1 1.13011 0.00000 0.00000 -0.00007 -0.00007 1.13005 D2 -1.63811 0.00000 0.00000 0.00001 0.00001 -1.63810 D3 3.07193 0.00000 0.00000 0.00001 0.00001 3.07193 D4 0.30370 0.00000 0.00000 0.00008 0.00008 0.30378 D5 -0.60097 0.00000 0.00000 -0.00012 -0.00012 -0.60109 D6 2.91399 0.00001 0.00000 -0.00005 -0.00005 2.91395 D7 -0.00023 0.00000 0.00000 0.00039 0.00039 0.00015 D8 -2.09687 0.00000 0.00000 0.00031 0.00031 -2.09655 D9 2.17052 0.00000 0.00000 0.00031 0.00031 2.17083 D10 -2.17097 0.00000 0.00000 0.00039 0.00039 -2.17058 D11 2.01559 0.00000 0.00000 0.00032 0.00032 2.01590 D12 -0.00021 0.00000 0.00000 0.00031 0.00031 0.00010 D13 2.09644 0.00000 0.00000 0.00041 0.00041 2.09684 D14 -0.00020 0.00000 0.00000 0.00033 0.00033 0.00014 D15 -2.01599 0.00000 0.00000 0.00033 0.00033 -2.01566 D16 -1.12992 0.00000 0.00000 -0.00028 -0.00028 -1.13020 D17 -3.07192 0.00000 0.00000 -0.00008 -0.00008 -3.07200 D18 0.60130 0.00000 0.00000 -0.00037 -0.00037 0.60094 D19 1.63830 0.00000 0.00000 -0.00035 -0.00035 1.63795 D20 -0.30370 0.00000 0.00000 -0.00015 -0.00015 -0.30385 D21 -2.91367 0.00000 0.00000 -0.00043 -0.00043 -2.91410 D22 -0.00027 0.00000 0.00000 0.00046 0.00046 0.00019 D23 2.09635 0.00000 0.00000 0.00054 0.00054 2.09688 D24 -2.17101 0.00000 0.00000 0.00051 0.00051 -2.17049 D25 2.17046 0.00000 0.00000 0.00047 0.00047 2.17094 D26 -2.01610 0.00000 0.00000 0.00055 0.00055 -2.01555 D27 -0.00027 0.00000 0.00000 0.00053 0.00053 0.00025 D28 -2.09695 0.00000 0.00000 0.00050 0.00050 -2.09645 D29 -0.00034 0.00000 0.00000 0.00058 0.00058 0.00024 D30 2.01549 0.00000 0.00000 0.00055 0.00055 2.01605 D31 1.13029 0.00000 0.00000 -0.00022 -0.00022 1.13006 D32 -1.63790 0.00000 0.00000 -0.00018 -0.00018 -1.63808 D33 -0.60100 0.00000 0.00000 -0.00008 -0.00008 -0.60107 D34 2.91400 0.00000 0.00000 -0.00004 -0.00004 2.91396 D35 3.07225 0.00000 0.00000 -0.00036 -0.00036 3.07190 D36 0.30407 0.00000 0.00000 -0.00032 -0.00032 0.30375 D37 -1.13003 0.00000 0.00000 -0.00021 -0.00021 -1.13024 D38 0.60094 0.00000 0.00000 0.00004 0.00004 0.60098 D39 -3.07201 0.00001 0.00000 0.00000 0.00000 -3.07200 D40 1.63816 0.00000 0.00000 -0.00026 -0.00026 1.63790 D41 -2.91406 0.00000 0.00000 0.00000 0.00000 -2.91406 D42 -0.30382 0.00001 0.00000 -0.00004 -0.00004 -0.30386 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.914405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 1.9939 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5482 3.3643 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.098 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0997 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0997 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.098 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3871 97.4882 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6406 121.8653 112.9024 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 121.659 113.049 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0727 101.3488 111.4216 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 70.213 112.9208 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6864 116.4752 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6798 125.2997 125.2997 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.452 118.9768 115.7191 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.454 115.7191 118.9768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3942 100.0 60.9821 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6357 113.049 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.852 112.9024 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.079 112.9208 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3936 111.4216 112.0147 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6839 106.6521 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 112.6708 60.9821 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4021 108.197 112.0147 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0814 109.611 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8472 109.7727 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6379 109.7472 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6853 106.6521 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6817 125.2997 125.2997 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 115.7191 118.9768 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4516 118.9768 115.7191 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3854 99.4906 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3857 53.4804 112.9208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.082 114.6502 111.4216 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8527 121.659 113.049 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.639 121.8653 112.9024 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6869 116.4752 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7506 72.0339 118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.857 -108.7637 -60.6259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0084 -179.5813 -122.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4009 -0.3789 57.8697 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4329 0.7016 -1.7185 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9596 179.904 179.0561 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0134 -5.5406 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1415 -128.1132 -120.4109 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3619 126.1903 119.582 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3872 -130.2535 -119.582 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4847 107.1739 120.0071 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0119 1.4774 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1169 115.4773 120.4109 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0112 -7.0953 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5078 -112.7918 -120.0071 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7395 -71.1249 -98.5948 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0079 168.557 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4521 47.3707 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8677 109.6496 80.6075 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4007 -10.6685 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9408 -131.8548 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0155 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1118 121.5491 115.0321 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3895 -122.5163 -122.1007 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3584 120.4109 122.1007 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5143 -118.0401 -122.8672 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0156 -2.1055 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1466 -119.582 -115.0321 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0193 1.9671 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4793 117.9017 122.8672 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7606 61.4004 98.5948 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8447 -119.3741 -80.6075 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4345 -59.25 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9602 119.9755 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0271 -176.1598 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4218 3.0657 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7457 -53.4184 -118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4315 -0.7016 1.7185 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0131 179.5813 122.9048 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8597 127.3793 60.6259 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9631 -179.904 -179.0561 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4077 0.3789 -57.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699014 0.607068 1.095086 2 6 0 -0.017853 -0.569823 0.998580 3 6 0 0.363233 -1.583173 0.140452 4 6 0 0.135549 -0.703887 -1.796975 5 6 0 -0.313977 0.572310 -1.518180 6 6 0 0.470839 1.486501 -0.842450 7 1 0 0.338111 1.398691 1.724705 8 1 0 -1.044139 -0.553710 1.322680 9 1 0 -1.378126 0.734020 -1.515419 10 1 0 1.533205 1.475256 -1.001357 11 1 0 0.065744 2.447606 -0.586497 12 1 0 1.766911 0.574246 0.983207 13 1 0 -0.253138 -2.457324 0.044085 14 1 0 1.410386 -1.751570 -0.030180 15 1 0 1.177199 -0.850422 -2.014922 16 1 0 -0.524512 -1.408556 -2.267185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381407 0.000000 3 C 2.412722 1.381480 0.000000 4 C 3.224920 2.802968 2.139768 0.000000 5 C 2.802947 2.779611 2.802817 1.381478 0.000000 6 C 2.139979 2.802976 3.224992 2.412745 1.381409 7 H 1.073936 2.128148 3.376685 4.106591 3.409460 8 H 2.106605 1.076366 2.106693 3.338632 3.141901 9 H 3.338467 3.141741 3.338206 2.106671 1.076369 10 H 2.417581 3.253901 3.467931 2.708341 2.120022 11 H 2.572223 3.409448 4.106596 3.376691 2.128134 12 H 1.074243 2.120027 2.708321 3.467618 3.253772 13 H 3.376639 2.128163 1.073936 2.571987 3.409260 14 H 2.708403 2.120081 1.074246 2.417522 3.253920 15 H 3.467721 3.253933 2.417665 1.074248 2.120030 16 H 4.106656 3.409604 2.572023 1.073935 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338474 2.425718 0.000000 9 H 2.106605 3.726347 3.134423 0.000000 10 H 1.074243 2.977503 4.020019 3.047874 0.000000 11 H 1.073935 2.552657 3.726218 2.425703 1.808594 12 H 2.417650 1.808590 3.047873 4.019940 2.192015 13 H 4.106560 4.247694 2.425744 3.725899 4.444001 14 H 3.468088 3.762119 3.047917 4.019937 3.372043 15 H 2.708292 4.443803 4.020195 3.047891 2.561802 16 H 3.376677 4.955799 3.726649 2.425787 3.762033 11 12 13 14 15 11 H 0.000000 12 H 2.977821 0.000000 13 H 4.955568 3.762043 0.000000 14 H 4.444169 2.561930 1.808568 0.000000 15 H 3.762010 3.371382 2.977836 2.192178 0.000000 16 H 4.247717 4.443779 2.552553 2.977530 1.808583 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 -1.069977 -1.206323 -0.178479 2 6 0 -1.389847 -0.000051 0.413867 3 6 0 -1.069863 1.206399 -0.178227 4 6 0 1.069904 1.206355 -0.178448 5 6 0 1.389763 0.000011 0.413926 6 6 0 1.070001 -1.206390 -0.178221 7 1 0 -1.276323 -2.123886 0.340017 8 1 0 -1.567367 -0.000188 1.475493 9 1 0 1.567056 0.000101 1.475594 10 1 0 1.096107 -1.281047 -1.249549 11 1 0 1.276334 -2.123828 0.340499 12 1 0 -1.095908 -1.280769 -1.249826 13 1 0 -1.276162 2.123809 0.340559 14 1 0 -1.096097 1.281161 -1.249547 15 1 0 1.096081 1.280755 -1.249796 16 1 0 1.276391 2.123889 0.340042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350845 3.7588616 2.3802635 ********************************************************************** 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 -- -11.15088 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31351 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37640 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00490 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09476 1.12987 1.16177 1.18654 Alpha virt. eigenvalues -- 1.25689 1.25782 1.31745 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37358 1.40831 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61232 1.78593 Alpha virt. eigenvalues -- 1.84856 1.86664 1.97393 2.11064 2.63462 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342149 0.439287 -0.105824 -0.020011 -0.032991 0.081074 2 C 0.439287 5.282008 0.439160 -0.033004 -0.086029 -0.032993 3 C -0.105824 0.439160 5.342155 0.081266 -0.033009 -0.020012 4 C -0.020011 -0.033004 0.081266 5.342170 0.439151 -0.105812 5 C -0.032991 -0.086029 -0.033009 0.439151 5.281985 0.439287 6 C 0.081074 -0.032993 -0.020012 -0.105812 0.439287 5.342182 7 H 0.392460 -0.044226 0.003247 0.000120 0.000417 -0.009489 8 H -0.043470 0.407760 -0.043461 0.000474 -0.000294 0.000473 9 H 0.000474 -0.000293 0.000474 -0.043466 0.407755 -0.043471 10 H -0.016289 -0.000075 0.000333 0.000908 -0.054310 0.395196 11 H -0.009483 0.000417 0.000120 0.003247 -0.044230 0.392465 12 H 0.395197 -0.054310 0.000910 0.000333 -0.000076 -0.016290 13 H 0.003248 -0.044227 0.392455 -0.009498 0.000417 0.000120 14 H 0.000910 -0.054300 0.395186 -0.016298 -0.000075 0.000332 15 H 0.000333 -0.000074 -0.016294 0.395187 -0.054312 0.000909 16 H 0.000120 0.000417 -0.009497 0.392457 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392460 -0.043470 0.000474 -0.016289 -0.009483 0.395197 2 C -0.044226 0.407760 -0.000293 -0.000075 0.000417 -0.054310 3 C 0.003247 -0.043461 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043466 0.000908 0.003247 0.000333 5 C 0.000417 -0.000294 0.407755 -0.054310 -0.044230 -0.000076 6 C -0.009489 0.000473 -0.043471 0.395196 0.392465 -0.016290 7 H 0.468330 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469735 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469745 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477434 -0.023485 -0.001577 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468331 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001577 0.000226 0.477434 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000910 0.000333 0.000120 2 C -0.044227 -0.054300 -0.000074 0.000417 3 C 0.392455 0.395186 -0.016294 -0.009497 4 C -0.009498 -0.016298 0.395187 0.392457 5 C 0.000417 -0.000075 -0.054312 -0.044224 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468351 -0.023485 0.000227 -0.000081 14 H -0.023485 0.477433 -0.001577 0.000226 15 H 0.000227 -0.001577 0.477449 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468336 Mulliken charges: 1 1 C -0.427185 2 C -0.219517 3 C -0.427209 4 C -0.427226 5 C -0.219463 6 C -0.427220 7 H 0.214950 8 H 0.208758 9 H 0.208756 10 H 0.217629 11 H 0.214942 12 H 0.217628 13 H 0.214942 14 H 0.217639 15 H 0.217625 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005392 2 C -0.010759 3 C 0.005373 4 C 0.005349 5 C -0.010706 6 C 0.005351 Electronic spatial extent (au): = 587.7834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8221 YY= -35.7155 ZZ= -36.1434 XY= 0.0005 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9284 YY= 3.1782 ZZ= 2.7502 XY= 0.0005 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0018 ZZZ= -1.4131 XYY= 0.0010 XXY= 0.0012 XXZ= 2.2502 XZZ= -0.0003 YZZ= -0.0002 YYZ= 1.4205 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1629 YYYY= -307.7682 ZZZZ= -89.1389 XXXY= 0.0030 XXXZ= -0.0031 YYYX= 0.0038 YYYZ= 0.0003 ZZZX= -0.0007 ZZZY= 0.0000 XXYY= -116.4661 XXZZ= -75.9949 YYZZ= -68.2307 XXYZ= -0.0007 YYXZ= 0.0004 ZZXY= -0.0013 N-N= 2.288345833052D+02 E-N=-9.960149187414D+02 KE= 2.312137615460D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|SG2613|29-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |boat_QTS2||0,1|C,0.6990135159,0.6070680757,1.0950858871|C,-0.01785349 75,-0.5698229031,0.9985797222|C,0.3632328008,-1.583172797,0.1404523599 |C,0.135549058,-0.703887491,-1.7969745776|C,-0.3139766941,0.572310456, -1.5181795387|C,0.4708389755,1.4865006965,-0.8424495193|H,0.3381106042 ,1.3986912522,1.7247046015|H,-1.044139199,-0.5537097563,1.3226804957|H ,-1.3781257185,0.7340196723,-1.5154194996|H,1.5332046825,1.4752555121, -1.0013566134|H,0.0657441659,2.4476060189,-0.5864973751|H,1.7669106007 ,0.5742463588,0.9832072598|H,-0.253138051,-2.4573237366,0.044085145|H, 1.4103863218,-1.7515703481,-0.0301795441|H,1.1771990929,-0.8504219043, -2.0149217272|H,-0.5245118481,-1.4085562461,-2.2671854963||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=2.303e-009|RMSF=1.134e-00 5|Dipole=0.061355,-0.0051793,-0.0096314|Quadrupole=1.977675,1.2171373, -3.1948123,0.3227604,-0.6048581,2.5151415|PG=C01 [X(C6H10)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 13:31:02 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.chk" --------- boat_QTS2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6990135159,0.6070680757,1.0950858871 C,0,-0.0178534975,-0.5698229031,0.9985797222 C,0,0.3632328008,-1.583172797,0.1404523599 C,0,0.135549058,-0.703887491,-1.7969745776 C,0,-0.3139766941,0.572310456,-1.5181795387 C,0,0.4708389755,1.4865006965,-0.8424495193 H,0,0.3381106042,1.3986912522,1.7247046015 H,0,-1.044139199,-0.5537097563,1.3226804957 H,0,-1.3781257185,0.7340196723,-1.5154194996 H,0,1.5332046825,1.4752555121,-1.0013566134 H,0,0.0657441659,2.4476060189,-0.5864973751 H,0,1.7669106007,0.5742463588,0.9832072598 H,0,-0.253138051,-2.4573237366,0.044085145 H,0,1.4103863218,-1.7515703481,-0.0301795441 H,0,1.1771990929,-0.8504219043,-2.0149217272 H,0,-0.5245118481,-1.4085562461,-2.2671854963 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) 2.14 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) 2.1398 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) 1.3815 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) 1.3814 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) 103.3871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6406 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0727 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6864 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.452 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3942 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.852 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.079 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3936 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6839 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4021 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0814 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8472 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6379 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6853 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6817 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4516 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3857 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.082 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8527 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.639 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7506 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0084 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4009 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4329 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9596 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0134 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1415 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3619 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3872 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4847 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0119 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1169 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0112 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5078 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7395 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0079 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4521 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8677 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4007 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9408 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0155 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1118 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3895 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3584 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5143 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0156 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1466 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0193 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4793 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7606 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8447 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4345 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9602 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0271 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4218 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7457 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4315 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0131 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8597 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9631 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4077 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 0.699014 0.607068 1.095086 2 6 0 -0.017853 -0.569823 0.998580 3 6 0 0.363233 -1.583173 0.140452 4 6 0 0.135549 -0.703887 -1.796975 5 6 0 -0.313977 0.572310 -1.518180 6 6 0 0.470839 1.486501 -0.842450 7 1 0 0.338111 1.398691 1.724705 8 1 0 -1.044139 -0.553710 1.322680 9 1 0 -1.378126 0.734020 -1.515419 10 1 0 1.533205 1.475256 -1.001357 11 1 0 0.065744 2.447606 -0.586497 12 1 0 1.766911 0.574246 0.983207 13 1 0 -0.253138 -2.457324 0.044085 14 1 0 1.410386 -1.751570 -0.030180 15 1 0 1.177199 -0.850422 -2.014922 16 1 0 -0.524512 -1.408556 -2.267185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381407 0.000000 3 C 2.412722 1.381480 0.000000 4 C 3.224920 2.802968 2.139768 0.000000 5 C 2.802947 2.779611 2.802817 1.381478 0.000000 6 C 2.139979 2.802976 3.224992 2.412745 1.381409 7 H 1.073936 2.128148 3.376685 4.106591 3.409460 8 H 2.106605 1.076366 2.106693 3.338632 3.141901 9 H 3.338467 3.141741 3.338206 2.106671 1.076369 10 H 2.417581 3.253901 3.467931 2.708341 2.120022 11 H 2.572223 3.409448 4.106596 3.376691 2.128134 12 H 1.074243 2.120027 2.708321 3.467618 3.253772 13 H 3.376639 2.128163 1.073936 2.571987 3.409260 14 H 2.708403 2.120081 1.074246 2.417522 3.253920 15 H 3.467721 3.253933 2.417665 1.074248 2.120030 16 H 4.106656 3.409604 2.572023 1.073935 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338474 2.425718 0.000000 9 H 2.106605 3.726347 3.134423 0.000000 10 H 1.074243 2.977503 4.020019 3.047874 0.000000 11 H 1.073935 2.552657 3.726218 2.425703 1.808594 12 H 2.417650 1.808590 3.047873 4.019940 2.192015 13 H 4.106560 4.247694 2.425744 3.725899 4.444001 14 H 3.468088 3.762119 3.047917 4.019937 3.372043 15 H 2.708292 4.443803 4.020195 3.047891 2.561802 16 H 3.376677 4.955799 3.726649 2.425787 3.762033 11 12 13 14 15 11 H 0.000000 12 H 2.977821 0.000000 13 H 4.955568 3.762043 0.000000 14 H 4.444169 2.561930 1.808568 0.000000 15 H 3.762010 3.371382 2.977836 2.192178 0.000000 16 H 4.247717 4.443779 2.552553 2.977530 1.808583 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 -1.069977 -1.206323 -0.178479 2 6 0 -1.389847 -0.000051 0.413867 3 6 0 -1.069863 1.206399 -0.178227 4 6 0 1.069904 1.206355 -0.178448 5 6 0 1.389763 0.000011 0.413926 6 6 0 1.070001 -1.206390 -0.178221 7 1 0 -1.276323 -2.123886 0.340017 8 1 0 -1.567367 -0.000188 1.475493 9 1 0 1.567056 0.000101 1.475594 10 1 0 1.096107 -1.281047 -1.249549 11 1 0 1.276334 -2.123828 0.340499 12 1 0 -1.095908 -1.280769 -1.249826 13 1 0 -1.276162 2.123809 0.340559 14 1 0 -1.096097 1.281161 -1.249547 15 1 0 1.096081 1.280755 -1.249796 16 1 0 1.276391 2.123889 0.340042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350845 3.7588616 2.3802635 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 228.8345833052 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\modified_boat_QTS2.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) = -231.602802487 A.U. after 1 cycles NFock= 1 Conv=0.27D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.97D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.52D-13 3.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 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 -- -11.15088 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31351 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37640 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00490 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09476 1.12987 1.16177 1.18654 Alpha virt. eigenvalues -- 1.25689 1.25782 1.31745 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37358 1.40831 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61232 1.78593 Alpha virt. eigenvalues -- 1.84856 1.86664 1.97393 2.11064 2.63462 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342149 0.439287 -0.105824 -0.020011 -0.032991 0.081074 2 C 0.439287 5.282008 0.439160 -0.033004 -0.086029 -0.032993 3 C -0.105824 0.439160 5.342155 0.081266 -0.033009 -0.020012 4 C -0.020011 -0.033004 0.081266 5.342170 0.439151 -0.105812 5 C -0.032991 -0.086029 -0.033009 0.439151 5.281985 0.439287 6 C 0.081074 -0.032993 -0.020012 -0.105812 0.439287 5.342182 7 H 0.392460 -0.044226 0.003247 0.000120 0.000417 -0.009489 8 H -0.043470 0.407760 -0.043461 0.000474 -0.000294 0.000473 9 H 0.000474 -0.000293 0.000474 -0.043466 0.407755 -0.043471 10 H -0.016289 -0.000075 0.000333 0.000908 -0.054310 0.395196 11 H -0.009483 0.000417 0.000120 0.003247 -0.044230 0.392465 12 H 0.395197 -0.054310 0.000910 0.000333 -0.000076 -0.016290 13 H 0.003248 -0.044227 0.392455 -0.009498 0.000417 0.000120 14 H 0.000910 -0.054300 0.395186 -0.016298 -0.000075 0.000332 15 H 0.000333 -0.000074 -0.016294 0.395187 -0.054312 0.000909 16 H 0.000120 0.000417 -0.009497 0.392457 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392460 -0.043470 0.000474 -0.016289 -0.009483 0.395197 2 C -0.044226 0.407760 -0.000293 -0.000075 0.000417 -0.054310 3 C 0.003247 -0.043461 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043466 0.000908 0.003247 0.000333 5 C 0.000417 -0.000294 0.407755 -0.054310 -0.044230 -0.000076 6 C -0.009489 0.000473 -0.043471 0.395196 0.392465 -0.016290 7 H 0.468330 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469735 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469745 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477434 -0.023485 -0.001577 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468331 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001577 0.000226 0.477434 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000910 0.000333 0.000120 2 C -0.044227 -0.054300 -0.000074 0.000417 3 C 0.392455 0.395186 -0.016294 -0.009497 4 C -0.009498 -0.016298 0.395187 0.392457 5 C 0.000417 -0.000075 -0.054312 -0.044224 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468351 -0.023485 0.000227 -0.000081 14 H -0.023485 0.477433 -0.001577 0.000226 15 H 0.000227 -0.001577 0.477449 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468336 Mulliken charges: 1 1 C -0.427185 2 C -0.219517 3 C -0.427209 4 C -0.427226 5 C -0.219463 6 C -0.427220 7 H 0.214950 8 H 0.208758 9 H 0.208756 10 H 0.217629 11 H 0.214942 12 H 0.217628 13 H 0.214942 14 H 0.217639 15 H 0.217625 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005392 2 C -0.010759 3 C 0.005373 4 C 0.005349 5 C -0.010706 6 C 0.005351 APT charges: 1 1 C 0.064428 2 C -0.168956 3 C 0.064447 4 C 0.064431 5 C -0.168905 6 C 0.064302 7 H 0.004950 8 H 0.022905 9 H 0.022899 10 H 0.003704 11 H 0.004954 12 H 0.003694 13 H 0.004893 14 H 0.003675 15 H 0.003658 16 H 0.004919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073073 2 C -0.146051 3 C 0.073016 4 C 0.073009 5 C -0.146006 6 C 0.072960 Electronic spatial extent (au): = 587.7834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8221 YY= -35.7155 ZZ= -36.1434 XY= 0.0005 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9284 YY= 3.1782 ZZ= 2.7502 XY= 0.0005 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0018 ZZZ= -1.4131 XYY= 0.0010 XXY= 0.0012 XXZ= 2.2502 XZZ= -0.0003 YZZ= -0.0002 YYZ= 1.4205 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1629 YYYY= -307.7682 ZZZZ= -89.1389 XXXY= 0.0030 XXXZ= -0.0031 YYYX= 0.0038 YYYZ= 0.0003 ZZZX= -0.0007 ZZZY= 0.0000 XXYY= -116.4661 XXZZ= -75.9949 YYZZ= -68.2307 XXYZ= -0.0007 YYXZ= 0.0004 ZZXY= -0.0013 N-N= 2.288345833052D+02 E-N=-9.960149187169D+02 KE= 2.312137615409D+02 Exact polarizability: 63.744 0.000 74.233 -0.001 0.003 50.333 Approx polarizability: 59.557 0.000 74.153 -0.001 0.005 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 --- -840.0411 -2.9159 -2.3256 -1.8477 0.0005 0.0007 Low frequencies --- 0.0007 155.2362 382.0238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2483542 1.1581028 0.3270384 Diagonal vibrational hyperpolarizability: -0.0222281 0.0347619 0.5286322 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 -- -840.0411 155.2361 382.0238 Red. masses -- 8.4523 2.2248 5.3895 Frc consts -- 3.5142 0.0316 0.4634 IR Inten -- 1.6230 0.0000 0.0606 Raman Activ -- 27.0053 0.1940 42.0317 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 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 0.28 -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 -- 395.2411 441.8943 459.2783 Red. masses -- 4.5465 2.1411 2.1543 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2347 0.0047 Raman Activ -- 21.0778 18.1629 1.7847 Depolar (P) -- 0.7500 0.7500 0.1183 Depolar (U) -- 0.8571 0.8571 0.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 7 8 9 A A A Frequencies -- 459.7787 494.2377 858.4712 Red. masses -- 1.7180 1.8145 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7508 0.0414 0.1272 Raman Activ -- 0.6530 8.2052 5.1427 Depolar (P) -- 0.7488 0.1991 0.7299 Depolar (U) -- 0.8563 0.3321 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.03 0.05 0.08 -0.02 0.00 -0.03 0.01 2 6 0.03 0.00 -0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 0.03 0.01 5 6 0.03 0.00 0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 -0.03 0.01 7 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.14 0.00 -0.10 -0.32 0.00 0.04 -0.23 0.00 -0.07 9 1 0.12 0.00 0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 -0.09 0.37 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 0.03 -0.04 0.27 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 -0.09 -0.37 -0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4844 872.0666 886.0872 Red. masses -- 1.2603 1.4578 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9131 71.8694 7.4090 Raman Activ -- 1.1335 6.2429 0.6252 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 11 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.12 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 -- 981.2745 1085.2768 1105.8402 Red. masses -- 1.2296 1.0423 1.8279 Frc consts -- 0.6976 0.7233 1.3170 IR Inten -- 0.0000 0.0000 2.6473 Raman Activ -- 0.7790 3.8317 7.1514 Depolar (P) -- 0.7500 0.7500 0.0474 Depolar (U) -- 0.8571 0.8571 0.0905 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 -- 1119.3413 1131.1529 1160.7406 Red. masses -- 1.0766 1.9130 1.2596 Frc consts -- 0.7948 1.4421 0.9999 IR Inten -- 0.2038 26.4812 0.1532 Raman Activ -- 0.0001 0.1142 19.2929 Depolar (P) -- 0.7057 0.7500 0.3204 Depolar (U) -- 0.8275 0.8571 0.4853 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 -- 1162.5764 1188.2355 1198.2158 Red. masses -- 1.2212 1.2188 1.2364 Frc consts -- 0.9725 1.0138 1.0459 IR Inten -- 31.5018 0.0000 0.0002 Raman Activ -- 2.9765 5.4128 6.9389 Depolar (P) -- 0.7500 0.1490 0.7500 Depolar (U) -- 0.8571 0.2594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.5421 1396.5629 1403.1381 Red. masses -- 1.2706 1.4486 2.0928 Frc consts -- 1.1116 1.6646 2.4276 IR Inten -- 20.3645 3.5404 2.1018 Raman Activ -- 3.2436 7.0443 2.6163 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7004 1423.5919 1583.0230 Red. masses -- 1.8755 1.3467 1.3352 Frc consts -- 2.2210 1.6081 1.9714 IR Inten -- 0.1061 0.0000 10.4165 Raman Activ -- 9.9355 8.8467 0.0176 Depolar (P) -- 0.0500 0.7500 0.7496 Depolar (U) -- 0.0953 0.8571 0.8569 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 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.03 0.19 -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 -- 1599.7677 1671.4542 1687.0918 Red. masses -- 1.1983 1.2691 1.4782 Frc consts -- 1.8068 2.0890 2.4789 IR Inten -- 0.0000 0.5781 0.8114 Raman Activ -- 9.3299 3.5435 22.2792 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.05 0.01 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.01 0.09 -0.03 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.01 0.09 -0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.05 0.01 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.02 -0.15 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.07 -0.22 0.03 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.02 -0.15 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.07 -0.22 0.03 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.05 -0.12 0.36 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.11 -0.42 -0.07 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.11 -0.42 -0.07 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.05 -0.12 0.36 31 32 33 A A A Frequencies -- 1687.1828 1747.5893 3302.0324 Red. masses -- 1.2602 2.8550 1.0708 Frc consts -- 2.1135 5.1372 6.8791 IR Inten -- 7.7169 0.0000 0.3657 Raman Activ -- 11.6843 22.1983 20.5770 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.03 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 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 0.03 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.00 0.17 0.39 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.09 0.40 -0.07 -0.01 0.30 -0.08 0.00 0.01 0.19 11 1 0.00 0.17 0.39 -0.01 0.00 0.20 -0.05 0.22 -0.13 12 1 0.09 0.40 -0.07 -0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.03 -0.13 0.24 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.04 -0.22 -0.04 0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.04 -0.21 -0.04 0.01 0.30 0.07 0.00 -0.01 0.19 16 1 0.03 -0.13 0.24 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8460 3307.3379 3308.9727 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9703 6.9382 IR Inten -- 0.0002 27.4482 31.1153 Raman Activ -- 26.9955 77.5473 2.2247 Depolar (P) -- 0.7500 0.7020 0.7500 Depolar (U) -- 0.8571 0.8249 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 -- 3317.4839 3324.6234 3379.7682 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9319 7.5044 IR Inten -- 30.9484 1.1006 0.0000 Raman Activ -- 0.2734 361.9843 23.5104 Depolar (P) -- 0.7458 0.0785 0.7500 Depolar (U) -- 0.8544 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 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 -- 3383.8712 3396.8144 3403.6426 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5808 12.5542 40.1145 Raman Activ -- 36.0738 92.0501 97.7508 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 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 -- 397.95095 480.12972 758.21068 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11423 Rotational constants (GHZ): 4.53508 3.75886 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.2 (Joules/Mol) 95.30310 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.35 549.65 568.66 635.79 660.80 (Kelvin) 661.52 711.10 1235.15 1245.24 1254.71 1274.88 1411.83 1561.47 1591.06 1610.48 1627.47 1670.04 1672.69 1709.60 1723.96 1753.21 2009.34 2018.80 2039.75 2048.23 2277.61 2301.71 2404.85 2427.35 2427.48 2514.39 4750.88 4752.05 4758.52 4760.87 4773.11 4783.39 4862.73 4868.63 4887.25 4897.08 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.607 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 0.257255D-56 -56.589636 -130.302453 Total V=0 0.185327D+14 13.267940 30.550560 Vib (Bot) 0.645998D-69 -69.189769 -159.315331 Vib (Bot) 1 0.130419D+01 0.115341 0.265583 Vib (Bot) 2 0.472613D+00 -0.325494 -0.749479 Vib (Bot) 3 0.452521D+00 -0.344361 -0.792920 Vib (Bot) 4 0.390614D+00 -0.408252 -0.940035 Vib (Bot) 5 0.370559D+00 -0.431143 -0.992743 Vib (Bot) 6 0.370002D+00 -0.431796 -0.994246 Vib (Bot) 7 0.334235D+00 -0.475947 -1.095910 Vib (V=0) 0.465379D+01 0.667807 1.537683 Vib (V=0) 1 0.189675D+01 0.278010 0.640143 Vib (V=0) 2 0.118801D+01 0.074821 0.172283 Vib (V=0) 3 0.117437D+01 0.069805 0.160732 Vib (V=0) 4 0.113449D+01 0.054801 0.126185 Vib (V=0) 5 0.112235D+01 0.050127 0.115421 Vib (V=0) 6 0.112201D+01 0.049998 0.115126 Vib (V=0) 7 0.110143D+01 0.041955 0.096606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136250D+06 5.134335 11.822244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001119 -0.000008505 0.000045482 2 6 0.000008086 0.000010500 0.000005122 3 6 -0.000006941 -0.000010122 -0.000028929 4 6 -0.000000894 -0.000008549 0.000020123 5 6 0.000000315 0.000011911 -0.000002007 6 6 -0.000003118 0.000014311 -0.000040049 7 1 0.000000194 0.000000927 -0.000001374 8 1 -0.000004282 0.000000232 -0.000008684 9 1 -0.000000274 -0.000001663 -0.000001637 10 1 0.000001589 0.000003227 -0.000000980 11 1 0.000000661 -0.000002614 0.000010786 12 1 0.000001638 0.000002255 -0.000003343 13 1 0.000001701 -0.000002800 0.000000156 14 1 0.000002755 -0.000000206 0.000003022 15 1 0.000000900 -0.000004164 -0.000004462 16 1 -0.000001211 -0.000004742 0.000006776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045482 RMS 0.000011337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031245 RMS 0.000005673 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 0.03993 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07538 Eigenvalues --- 0.08520 0.08742 0.10157 0.13077 0.13197 Eigenvalues --- 0.14245 0.16303 0.22103 0.38564 0.38612 Eigenvalues --- 0.38964 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40265 0.48021 Eigenvalues --- 0.48506 0.57779 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55526 0.55513 0.15001 0.15001 -0.14994 R13 D21 D41 D34 D6 1 -0.14994 0.11750 -0.11743 -0.11743 0.11743 Angle between quadratic step and forces= 84.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017721 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00000 0.00000 0.00007 0.00007 2.61055 R2 4.04397 0.00003 0.00000 0.00001 0.00001 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 2.61062 0.00002 0.00000 -0.00007 -0.00007 2.61055 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04357 -0.00002 0.00000 0.00041 0.00041 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61061 0.00001 0.00000 -0.00006 -0.00006 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00000 0.00000 0.00007 0.00007 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80445 -0.00001 0.00000 -0.00003 -0.00003 1.80442 A2 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A5 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A8 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A9 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A10 1.80457 0.00000 0.00000 -0.00015 -0.00015 1.80442 A11 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A12 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A13 1.76416 0.00000 0.00000 -0.00010 -0.00010 1.76406 A14 1.59512 0.00001 0.00000 0.00001 0.00001 1.59512 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80442 0.00001 0.00000 -0.00001 -0.00001 1.80442 A17 1.59527 0.00000 0.00000 -0.00014 -0.00014 1.59512 A18 1.76420 -0.00001 0.00000 -0.00014 -0.00014 1.76406 A19 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A20 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.12375 0.00001 0.00000 0.00004 0.00004 2.12379 A23 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A24 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04989 A25 1.80442 -0.00001 0.00000 0.00000 0.00000 1.80442 A26 1.59498 0.00000 0.00000 0.00014 0.00014 1.59512 A27 1.76421 0.00000 0.00000 -0.00015 -0.00015 1.76406 A28 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13011 0.00000 0.00000 0.00004 0.00004 1.13015 D2 -1.63811 0.00000 0.00000 0.00011 0.00011 -1.63801 D3 3.07193 0.00000 0.00000 0.00002 0.00002 3.07194 D4 0.30370 0.00000 0.00000 0.00009 0.00009 0.30379 D5 -0.60097 0.00000 0.00000 -0.00003 -0.00003 -0.60100 D6 2.91399 0.00001 0.00000 0.00004 0.00004 2.91404 D7 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D8 -2.09687 0.00000 0.00000 0.00018 0.00018 -2.09669 D9 2.17052 0.00000 0.00000 0.00017 0.00017 2.17070 D10 -2.17097 0.00000 0.00000 0.00027 0.00027 -2.17070 D11 2.01559 0.00000 0.00000 0.00021 0.00021 2.01580 D12 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D13 2.09644 0.00000 0.00000 0.00025 0.00025 2.09669 D14 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D15 -2.01599 0.00000 0.00000 0.00019 0.00019 -2.01580 D16 -1.12992 0.00000 0.00000 -0.00023 -0.00023 -1.13015 D17 -3.07192 0.00000 0.00000 -0.00003 -0.00003 -3.07194 D18 0.60130 0.00000 0.00000 -0.00031 -0.00031 0.60100 D19 1.63830 0.00000 0.00000 -0.00029 -0.00029 1.63801 D20 -0.30370 0.00000 0.00000 -0.00009 -0.00009 -0.30379 D21 -2.91367 0.00000 0.00000 -0.00037 -0.00037 -2.91404 D22 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D23 2.09635 0.00000 0.00000 0.00034 0.00034 2.09669 D24 -2.17101 0.00000 0.00000 0.00031 0.00031 -2.17070 D25 2.17046 0.00000 0.00000 0.00024 0.00024 2.17070 D26 -2.01610 0.00000 0.00000 0.00031 0.00031 -2.01580 D27 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D28 -2.09695 0.00000 0.00000 0.00026 0.00026 -2.09669 D29 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D30 2.01549 0.00000 0.00000 0.00030 0.00030 2.01580 D31 1.13029 0.00000 0.00000 -0.00014 -0.00014 1.13015 D32 -1.63790 0.00000 0.00000 -0.00011 -0.00011 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91400 0.00000 0.00000 0.00003 0.00003 2.91403 D35 3.07225 0.00000 0.00000 -0.00031 -0.00031 3.07194 D36 0.30407 0.00000 0.00000 -0.00028 -0.00028 0.30379 D37 -1.13003 0.00000 0.00000 -0.00012 -0.00012 -1.13015 D38 0.60094 0.00000 0.00000 0.00005 0.00005 0.60100 D39 -3.07201 0.00001 0.00000 0.00006 0.00006 -3.07194 D40 1.63816 0.00000 0.00000 -0.00015 -0.00015 1.63801 D41 -2.91406 0.00000 0.00000 0.00002 0.00002 -2.91404 D42 -0.30382 0.00001 0.00000 0.00003 0.00003 -0.30379 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.862117D-09 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) 2.14 -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) 2.1398 -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) 1.3815 -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) 1.3814 -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) 103.3871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6406 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0727 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6864 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6798 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.452 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3942 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.852 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.079 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3936 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6839 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4021 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0814 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8472 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6379 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6853 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6817 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4516 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3854 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3857 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.082 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8527 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.639 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7506 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0084 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4009 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4329 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9596 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0134 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1415 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3619 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3872 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4847 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0119 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1169 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0112 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5078 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7395 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0079 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4521 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8677 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4007 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9408 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0155 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1118 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3895 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3584 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5143 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0156 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1466 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0193 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4793 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7606 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8447 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4345 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9602 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0271 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4218 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7457 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4315 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0131 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8597 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9631 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|SG2613|29-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo at_QTS2||0,1|C,0.6990135159,0.6070680757,1.0950858871|C,-0.0178534975, -0.5698229031,0.9985797222|C,0.3632328008,-1.583172797,0.1404523599|C, 0.135549058,-0.703887491,-1.7969745776|C,-0.3139766941,0.572310456,-1. 5181795387|C,0.4708389755,1.4865006965,-0.8424495193|H,0.3381106042,1. 3986912522,1.7247046015|H,-1.044139199,-0.5537097563,1.3226804957|H,-1 .3781257185,0.7340196723,-1.5154194996|H,1.5332046825,1.4752555121,-1. 0013566134|H,0.0657441659,2.4476060189,-0.5864973751|H,1.7669106007,0. 5742463588,0.9832072598|H,-0.253138051,-2.4573237366,0.044085145|H,1.4 103863218,-1.7515703481,-0.0301795441|H,1.1771990929,-0.8504219043,-2. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 13:31:12 2015.