Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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 18-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- ex 2 reactants opt pm6 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71434 1.32529 0.19456 C 0.71434 -0.14195 0.19467 C -0.42978 -0.83867 0.19468 C -1.79374 -0.18858 0.19456 C -1.79374 1.37191 0.19473 C -0.42978 2.02201 0.19457 H 1.67181 1.84106 0.19447 H 1.67181 -0.65773 0.19472 H -0.4106 -1.92719 0.19472 H -2.35344 -0.56077 -0.67541 H -2.35372 1.74428 -0.67498 H -0.4106 3.11053 0.19451 H -2.35341 1.7441 1.06474 H -2.35368 -0.56094 1.06431 C -2.31523 0.47878 2.29685 C -0.31494 -0.4836 2.37119 C -0.13655 0.77633 1.98407 H -2.63631 0.83031 3.29286 H 0.37432 -1.28081 2.59998 H 0.74829 1.36083 1.78817 H -3.16927 0.39153 1.61976 O -1.66941 -0.78836 2.42497 O -1.36074 1.39217 1.75491 Add virtual bond connecting atoms H21 and H14 Dist= 2.59D+00. Add virtual bond connecting atoms O23 and H13 Dist= 2.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.3396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0876 estimate D2E/DX2 ! ! R4 R(2,3) 1.3396 estimate D2E/DX2 ! ! R5 R(2,8) 1.0876 estimate D2E/DX2 ! ! R6 R(3,4) 1.511 estimate D2E/DX2 ! ! R7 R(3,9) 1.0887 estimate D2E/DX2 ! ! R8 R(4,5) 1.5605 estimate D2E/DX2 ! ! R9 R(4,10) 1.0994 estimate D2E/DX2 ! ! R10 R(4,14) 1.0994 estimate D2E/DX2 ! ! R11 R(5,6) 1.511 estimate D2E/DX2 ! ! R12 R(5,11) 1.0994 estimate D2E/DX2 ! ! R13 R(5,13) 1.0994 estimate D2E/DX2 ! ! R14 R(6,12) 1.0887 estimate D2E/DX2 ! ! R15 R(13,23) 1.2592 estimate D2E/DX2 ! ! R16 R(14,21) 1.3715 estimate D2E/DX2 ! ! R17 R(15,18) 1.104 estimate D2E/DX2 ! ! R18 R(15,21) 1.0934 estimate D2E/DX2 ! ! R19 R(15,22) 1.428 estimate D2E/DX2 ! ! R20 R(15,23) 1.4279 estimate D2E/DX2 ! ! R21 R(16,17) 1.3301 estimate D2E/DX2 ! ! R22 R(16,19) 1.0784 estimate D2E/DX2 ! ! R23 R(16,22) 1.3894 estimate D2E/DX2 ! ! R24 R(17,20) 1.0784 estimate D2E/DX2 ! ! R25 R(17,23) 1.3894 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.3397 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.3107 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.3496 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3397 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.3107 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.3496 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.1769 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.3305 estimate D2E/DX2 ! ! A9 A(4,3,9) 116.4926 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.4834 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.2988 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.2995 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.7934 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.7925 estimate D2E/DX2 ! ! A15 A(10,4,14) 104.6004 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.4835 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.7927 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.7932 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.2997 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.2986 estimate D2E/DX2 ! ! A21 A(11,5,13) 104.6003 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.1768 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.3305 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.4926 estimate D2E/DX2 ! ! A25 A(5,13,23) 86.4345 estimate D2E/DX2 ! ! A26 A(4,14,21) 112.8343 estimate D2E/DX2 ! ! A27 A(18,15,21) 110.9127 estimate D2E/DX2 ! ! A28 A(18,15,22) 109.4603 estimate D2E/DX2 ! ! A29 A(18,15,23) 109.46 estimate D2E/DX2 ! ! A30 A(21,15,22) 109.7559 estimate D2E/DX2 ! ! A31 A(21,15,23) 109.7634 estimate D2E/DX2 ! ! A32 A(22,15,23) 107.4186 estimate D2E/DX2 ! ! A33 A(17,16,19) 132.5539 estimate D2E/DX2 ! ! A34 A(17,16,22) 110.4746 estimate D2E/DX2 ! ! A35 A(19,16,22) 116.9189 estimate D2E/DX2 ! ! A36 A(16,17,20) 132.5579 estimate D2E/DX2 ! ! A37 A(16,17,23) 110.4694 estimate D2E/DX2 ! ! A38 A(20,17,23) 116.9196 estimate D2E/DX2 ! ! A39 A(14,21,15) 80.8927 estimate D2E/DX2 ! ! A40 A(15,22,16) 104.0509 estimate D2E/DX2 ! ! A41 A(13,23,15) 81.943 estimate D2E/DX2 ! ! A42 A(13,23,17) 155.3511 estimate D2E/DX2 ! ! A43 A(15,23,17) 104.0538 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0053 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9959 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0018 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9988 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9977 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0007 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9978 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.998 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0009 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0124 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 123.5416 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -123.5656 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 179.9904 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -56.4556 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 56.4371 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0177 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.7826 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.7461 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.7464 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0184 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 114.4898 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.7821 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.4531 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0183 estimate D2E/DX2 ! ! D28 D(3,4,14,21) 144.6564 estimate D2E/DX2 ! ! D29 D(5,4,14,21) 17.7412 estimate D2E/DX2 ! ! D30 D(10,4,14,21) -100.0106 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0134 estimate D2E/DX2 ! ! D32 D(4,5,6,12) 179.9895 estimate D2E/DX2 ! ! D33 D(11,5,6,1) -123.5672 estimate D2E/DX2 ! ! D34 D(11,5,6,12) 56.4357 estimate D2E/DX2 ! ! D35 D(13,5,6,1) 123.5401 estimate D2E/DX2 ! ! D36 D(13,5,6,12) -56.457 estimate D2E/DX2 ! ! D37 D(4,5,13,23) 74.0308 estimate D2E/DX2 ! ! D38 D(6,5,13,23) -52.8843 estimate D2E/DX2 ! ! D39 D(11,5,13,23) -168.2179 estimate D2E/DX2 ! ! D40 D(5,13,23,15) -114.8542 estimate D2E/DX2 ! ! D41 D(5,13,23,17) -8.6196 estimate D2E/DX2 ! ! D42 D(4,14,21,15) -97.989 estimate D2E/DX2 ! ! D43 D(18,15,21,14) -152.2166 estimate D2E/DX2 ! ! D44 D(22,15,21,14) -31.1396 estimate D2E/DX2 ! ! D45 D(23,15,21,14) 86.7017 estimate D2E/DX2 ! ! D46 D(18,15,22,16) -100.5674 estimate D2E/DX2 ! ! D47 D(21,15,22,16) 137.4845 estimate D2E/DX2 ! ! D48 D(23,15,22,16) 18.1944 estimate D2E/DX2 ! ! D49 D(18,15,23,13) -103.8147 estimate D2E/DX2 ! ! D50 D(18,15,23,17) 100.565 estimate D2E/DX2 ! ! D51 D(21,15,23,13) 18.138 estimate D2E/DX2 ! ! D52 D(21,15,23,17) -137.4823 estimate D2E/DX2 ! ! D53 D(22,15,23,13) 137.4232 estimate D2E/DX2 ! ! D54 D(22,15,23,17) -18.197 estimate D2E/DX2 ! ! D55 D(19,16,17,20) 0.0108 estimate D2E/DX2 ! ! D56 D(19,16,17,23) 177.2056 estimate D2E/DX2 ! ! D57 D(22,16,17,20) -177.1985 estimate D2E/DX2 ! ! D58 D(22,16,17,23) -0.0037 estimate D2E/DX2 ! ! D59 D(17,16,22,15) -11.3751 estimate D2E/DX2 ! ! D60 D(19,16,22,15) 170.9302 estimate D2E/DX2 ! ! D61 D(16,17,23,13) -90.1027 estimate D2E/DX2 ! ! D62 D(16,17,23,15) 11.3812 estimate D2E/DX2 ! ! D63 D(20,17,23,13) 87.5802 estimate D2E/DX2 ! ! D64 D(20,17,23,15) -170.9359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714340 1.325287 0.194558 2 6 0 0.714341 -0.141953 0.194668 3 6 0 -0.429775 -0.838674 0.194678 4 6 0 -1.793743 -0.188581 0.194564 5 6 0 -1.793744 1.371911 0.194735 6 6 0 -0.429778 2.022007 0.194570 7 1 0 1.671812 1.841063 0.194474 8 1 0 1.671814 -0.657728 0.194721 9 1 0 -0.410600 -1.927192 0.194724 10 1 0 -2.353441 -0.560771 -0.675413 11 1 0 -2.353723 1.744277 -0.674982 12 1 0 -0.410604 3.110525 0.194507 13 1 0 -2.353405 1.744096 1.064738 14 1 0 -2.353683 -0.560944 1.064308 15 6 0 -2.315227 0.478782 2.296852 16 6 0 -0.314935 -0.483604 2.371186 17 6 0 -0.136551 0.776326 1.984066 18 1 0 -2.636312 0.830314 3.292863 19 1 0 0.374323 -1.280805 2.599977 20 1 0 0.748286 1.360826 1.788166 21 1 0 -3.169270 0.391530 1.619760 22 8 0 -1.669411 -0.788358 2.424975 23 8 0 -1.360736 1.392170 1.754906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467240 0.000000 3 C 2.447800 1.339560 0.000000 4 C 2.929552 2.508517 1.510970 0.000000 5 C 2.508517 2.929552 2.597518 1.560492 0.000000 6 C 1.339561 2.447801 2.860681 2.597518 1.510969 7 H 1.087556 2.202068 3.405533 4.016158 3.497168 8 H 2.202068 1.087556 2.109364 3.497168 4.016158 9 H 3.441527 2.110112 1.088687 2.221678 3.577313 10 H 3.704773 3.216168 2.129502 1.099385 2.192186 11 H 3.216312 3.705020 3.336094 2.192174 1.099382 12 H 2.110112 3.441528 3.949246 3.577314 2.221678 13 H 3.216158 3.704763 3.335874 2.192183 1.099385 14 H 3.705010 3.216302 2.129510 1.099382 2.192172 15 C 3.783449 3.739354 3.116048 2.266480 2.342759 16 C 3.011512 2.431742 2.208269 2.647942 3.219744 17 C 2.056140 2.183849 2.428192 2.622909 2.510521 18 H 4.590355 4.665940 4.153683 3.368609 3.256017 19 H 3.562776 2.682930 2.574397 3.417526 4.186002 20 H 1.594366 2.190602 2.960547 3.376706 3.000178 21 H 4.240935 4.171082 3.324018 2.063925 2.209958 22 O 3.889026 3.327819 2.552147 2.312990 3.107441 23 O 2.597133 3.015596 2.877093 2.262949 1.619272 6 7 8 9 10 6 C 0.000000 7 H 2.109365 0.000000 8 H 3.405535 2.498791 0.000000 9 H 3.949246 4.305367 2.438850 0.000000 10 H 3.335879 4.767407 4.119370 2.529600 0.000000 11 H 2.129511 4.119497 4.767700 4.244031 2.305048 12 H 1.088687 2.438850 4.305368 5.037717 4.243794 13 H 2.129499 4.119361 4.767397 4.243792 2.887999 14 H 3.336089 4.767689 4.119487 2.529502 1.739721 15 C 3.218082 4.708745 4.648344 3.719577 3.149046 16 C 3.320984 3.753574 2.952032 2.613443 3.666501 17 C 2.200000 2.757985 2.920351 3.253591 3.711504 18 H 3.986019 5.401996 5.511144 4.707027 4.214540 19 H 4.164269 4.149215 2.803028 2.611353 4.322885 20 H 2.089150 1.903519 2.732496 3.833164 4.402553 21 H 3.492054 5.250587 5.154393 3.875237 2.615392 22 O 3.795991 4.801329 4.019314 2.802779 3.183096 23 O 1.923025 3.439884 3.979022 3.788811 3.271986 11 12 13 14 15 11 H 0.000000 12 H 2.529497 0.000000 13 H 1.739720 2.529606 0.000000 14 H 2.887763 4.244030 2.305040 0.000000 15 C 3.230288 3.869563 1.766517 1.612970 0.000000 16 C 4.289435 4.202958 3.290109 2.422892 2.221008 17 C 3.594902 2.953999 2.587699 2.747712 2.221035 18 H 4.081542 4.444429 2.424784 2.642335 1.103952 19 H 5.226732 5.068154 4.352872 3.212242 3.228268 20 H 3.979522 2.635189 3.207918 3.720133 3.228293 21 H 2.785836 4.127289 1.674252 1.371465 1.093369 22 O 4.061066 4.664855 2.954897 1.539922 1.427983 23 O 2.648464 2.508055 1.259197 2.297286 1.427948 16 17 18 19 20 16 C 0.000000 17 C 1.330078 0.000000 18 H 2.822173 2.822175 0.000000 19 H 1.078403 2.207290 3.741770 0.000000 20 H 2.207324 1.078404 3.741799 2.788746 0.000000 21 H 3.078592 3.078664 1.809931 4.039132 4.039201 22 O 1.389379 2.234345 2.075627 2.109498 3.296935 23 O 2.234285 1.389391 2.075593 3.296874 2.109518 21 22 23 21 H 0.000000 22 O 2.071251 0.000000 23 O 2.071314 2.301950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.977914 0.065287 -0.416152 2 6 0 1.430320 1.248097 0.257566 3 6 0 0.390528 1.152991 1.096737 4 6 0 -0.296444 -0.154049 1.417278 5 6 0 0.285771 -1.411992 0.700521 6 6 0 1.458105 -1.153121 -0.216892 7 1 0 2.823020 0.199109 -1.087468 8 1 0 1.890400 2.213508 0.059864 9 1 0 -0.002630 2.041497 1.587881 10 1 0 -0.269195 -0.300267 2.506555 11 1 0 0.590509 -2.158546 1.447804 12 1 0 1.877412 -2.019616 -0.725427 13 1 0 -0.504415 -1.908313 0.119214 14 1 0 -1.364498 -0.050361 1.178214 15 6 0 -1.726125 -0.689395 -0.257938 16 6 0 -0.768711 1.245326 -0.780519 17 6 0 0.066708 0.276442 -1.144450 18 1 0 -2.440729 -1.014017 -1.034257 19 1 0 -0.740437 2.316499 -0.901935 20 1 0 1.011211 0.285040 -1.664830 21 1 0 -1.914576 -1.206567 0.686770 22 8 0 -1.839460 0.721213 -0.066954 23 8 0 -0.393599 -0.955650 -0.696708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127524 1.5393474 1.3214307 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 408.6781073748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.397061459995 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0104 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.28639 -1.13280 -1.10658 -1.05040 -0.97345 Alpha occ. eigenvalues -- -0.91854 -0.88650 -0.85312 -0.76928 -0.76441 Alpha occ. eigenvalues -- -0.71161 -0.66973 -0.63282 -0.61317 -0.57726 Alpha occ. eigenvalues -- -0.56410 -0.55986 -0.53535 -0.51072 -0.50466 Alpha occ. eigenvalues -- -0.49270 -0.46793 -0.44655 -0.43360 -0.41989 Alpha occ. eigenvalues -- -0.41024 -0.38664 -0.33688 -0.30930 -0.27638 Alpha virt. eigenvalues -- 0.01438 0.04908 0.07173 0.07913 0.09710 Alpha virt. eigenvalues -- 0.11828 0.14291 0.15342 0.16142 0.16763 Alpha virt. eigenvalues -- 0.17111 0.17926 0.18219 0.19881 0.20126 Alpha virt. eigenvalues -- 0.20877 0.21489 0.21997 0.22264 0.22357 Alpha virt. eigenvalues -- 0.22597 0.23234 0.23490 0.23857 0.24119 Alpha virt. eigenvalues -- 0.25093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146385 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264484 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.013718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.378292 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164041 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859721 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872012 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866820 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895175 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.817635 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.780977 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.888007 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.087390 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.084428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.821450 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.789406 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851045 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.395078 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.280705 Mulliken charges: 1 1 C -0.146385 2 C -0.264484 3 C -0.013718 4 C -0.378292 5 C -0.139142 6 C -0.164041 7 H 0.140279 8 H 0.144898 9 H 0.127988 10 H 0.133180 11 H 0.104825 12 H 0.135711 13 H 0.182365 14 H 0.219023 15 C 0.111993 16 C -0.087390 17 C -0.084428 18 H 0.115302 19 H 0.178550 20 H 0.210594 21 H 0.148955 22 O -0.395078 23 O -0.280705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006105 2 C -0.119587 3 C 0.114270 4 C -0.026088 5 C 0.148049 6 C -0.028329 15 C 0.376249 16 C 0.091159 17 C 0.126166 22 O -0.395078 23 O -0.280705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2362 Y= -1.3009 Z= -0.0059 Tot= 1.3222 N-N= 4.086781073748D+02 E-N=-7.390122687977D+02 KE=-3.834809779637D+01 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 0.029116104 -0.002570157 -0.077580821 2 6 0.030438450 -0.013835605 -0.056696673 3 6 -0.011027196 -0.011315523 -0.039903068 4 6 0.019419138 -0.014874860 -0.108255270 5 6 0.001805143 -0.003079797 -0.167195024 6 6 0.002984959 0.049924823 -0.085913318 7 1 0.004657454 -0.001601460 -0.003270983 8 1 0.001769554 0.003114476 -0.001754842 9 1 -0.004286394 -0.001057884 -0.001441072 10 1 -0.000806745 -0.000606360 -0.006274300 11 1 -0.003608155 0.002051567 -0.008095064 12 1 -0.003148335 0.000739473 -0.001735369 13 1 -0.118423129 0.082233583 -0.053974440 14 1 -0.026142269 -0.047719922 -0.062050182 15 6 -0.060876652 0.015259590 0.145840937 16 6 0.029085853 -0.031981126 0.052453070 17 6 0.040108821 0.016667745 0.128397735 18 1 0.000538524 -0.003182227 0.005227397 19 1 -0.007715417 -0.000376883 0.001633278 20 1 0.015860335 0.007235234 0.065598996 21 1 -0.029085899 0.002473941 0.013441209 22 8 0.005616252 -0.039642409 0.072886691 23 8 0.083719601 -0.007856217 0.188661113 ------------------------------------------------------------------- Cartesian Forces: Max 0.188661113 RMS 0.053494441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.928535353 RMS 0.130561032 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00915 0.01174 0.01344 0.01568 Eigenvalues --- 0.01638 0.01969 0.01979 0.02123 0.02248 Eigenvalues --- 0.02367 0.02502 0.02765 0.03062 0.03385 Eigenvalues --- 0.03928 0.04646 0.05352 0.06129 0.06663 Eigenvalues --- 0.07382 0.07679 0.07760 0.08705 0.09178 Eigenvalues --- 0.09414 0.10843 0.14049 0.15976 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17235 Eigenvalues --- 0.19931 0.20352 0.20974 0.21889 0.22000 Eigenvalues --- 0.24029 0.29966 0.30307 0.30940 0.31930 Eigenvalues --- 0.33196 0.33249 0.33750 0.33751 0.34965 Eigenvalues --- 0.34965 0.35071 0.35097 0.35097 0.35932 Eigenvalues --- 0.36188 0.36188 0.38836 0.43587 0.46795 Eigenvalues --- 0.54436 0.56034 0.56241 RFO step: Lambda=-1.41338029D+00 EMin= 3.63525895D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.21156717 RMS(Int)= 0.00716698 Iteration 2 RMS(Cart)= 0.02462480 RMS(Int)= 0.00069587 Iteration 3 RMS(Cart)= 0.00025425 RMS(Int)= 0.00069071 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00069071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 0.01597 0.00000 0.00319 0.00287 2.77555 R2 2.53140 0.03552 0.00000 0.00648 0.00637 2.53778 R3 2.05518 0.00334 0.00000 0.00068 0.00068 2.05586 R4 2.53140 0.03404 0.00000 0.00606 0.00583 2.53723 R5 2.05518 0.00008 0.00000 0.00002 0.00002 2.05520 R6 2.85532 0.02232 0.00000 0.00457 0.00464 2.85996 R7 2.05732 0.00098 0.00000 0.00020 0.00020 2.05752 R8 2.94890 0.10745 0.00000 0.02180 0.02055 2.96945 R9 2.07754 0.00558 0.00000 0.00114 0.00114 2.07868 R10 2.07753 0.22185 0.00000 0.04353 0.04268 2.12022 R11 2.85532 0.03947 0.00000 0.00832 0.00853 2.86385 R12 2.07753 0.00894 0.00000 0.00183 0.00183 2.07936 R13 2.07754 0.30920 0.00000 0.06460 0.06439 2.14192 R14 2.05732 0.00068 0.00000 0.00014 0.00014 2.05746 R15 2.37954 0.37619 0.00000 0.08399 0.08370 2.46324 R16 2.59169 0.12159 0.00000 0.02903 0.02970 2.62139 R17 2.08617 0.00355 0.00000 0.00073 0.00073 2.08690 R18 2.06617 0.08374 0.00000 0.01677 0.01760 2.08377 R19 2.69850 0.05300 0.00000 0.01000 0.00990 2.70840 R20 2.69843 0.02052 0.00000 0.00511 0.00611 2.70454 R21 2.51348 0.01934 0.00000 0.00405 0.00445 2.51794 R22 2.03789 -0.00431 0.00000 -0.00087 -0.00087 2.03701 R23 2.62554 -0.00961 0.00000 -0.00157 -0.00108 2.62446 R24 2.03789 0.00502 0.00000 0.00102 0.00102 2.03890 R25 2.62557 0.10551 0.00000 0.02025 0.02005 2.64562 A1 2.11778 -0.00232 0.00000 -0.00046 -0.00060 2.11718 A2 2.06491 -0.00256 0.00000 -0.00062 -0.00055 2.06436 A3 2.10050 0.00488 0.00000 0.00108 0.00115 2.10165 A4 2.11778 0.00593 0.00000 0.00116 0.00088 2.11865 A5 2.06491 -0.00665 0.00000 -0.00142 -0.00128 2.06363 A6 2.10050 0.00071 0.00000 0.00026 0.00040 2.10090 A7 2.14984 0.03103 0.00000 0.00665 0.00676 2.15660 A8 2.10016 -0.01109 0.00000 -0.00231 -0.00238 2.09778 A9 2.03318 -0.01994 0.00000 -0.00433 -0.00441 2.02877 A10 2.01557 -0.04643 0.00000 -0.00972 -0.00933 2.00623 A11 1.89017 -0.05034 0.00000 -0.01252 -0.01268 1.87749 A12 1.89018 0.12967 0.00000 0.03019 0.02969 1.91987 A13 1.91626 0.04119 0.00000 0.00935 0.00937 1.92563 A14 1.91624 0.00138 0.00000 -0.00032 -0.00075 1.91549 A15 1.82562 -0.07913 0.00000 -0.01787 -0.01714 1.80848 A16 2.01557 0.01769 0.00000 0.00347 0.00298 2.01855 A17 1.91624 -0.01092 0.00000 -0.00290 -0.00230 1.91395 A18 1.91625 -0.01996 0.00000 -0.00302 -0.00340 1.91286 A19 1.89019 -0.06071 0.00000 -0.01458 -0.01478 1.87541 A20 1.89017 0.11398 0.00000 0.02796 0.02831 1.91848 A21 1.82562 -0.04570 0.00000 -0.01236 -0.01256 1.81306 A22 2.14984 -0.00591 0.00000 -0.00110 -0.00070 2.14914 A23 2.10016 0.00621 0.00000 0.00129 0.00109 2.10125 A24 2.03318 -0.00030 0.00000 -0.00019 -0.00040 2.03278 A25 1.50857 0.92854 0.00000 0.20762 0.20866 1.71722 A26 1.96933 -0.08719 0.00000 -0.01921 -0.01660 1.95273 A27 1.93579 -0.08641 0.00000 -0.01972 -0.01972 1.91607 A28 1.91044 -0.08482 0.00000 -0.01988 -0.01947 1.89097 A29 1.91044 0.05456 0.00000 0.01218 0.01119 1.92162 A30 1.91560 0.11658 0.00000 0.02770 0.02766 1.94327 A31 1.91573 -0.00633 0.00000 -0.00220 -0.00172 1.91401 A32 1.87481 0.00937 0.00000 0.00260 0.00267 1.87748 A33 2.31350 0.01166 0.00000 0.00249 0.00232 2.31582 A34 1.92814 -0.01105 0.00000 -0.00218 -0.00181 1.92633 A35 2.04062 -0.00035 0.00000 -0.00025 -0.00042 2.04020 A36 2.31357 -0.03068 0.00000 -0.00699 -0.00684 2.30673 A37 1.92805 0.01973 0.00000 0.00452 0.00425 1.93230 A38 2.04063 0.01130 0.00000 0.00257 0.00269 2.04332 A39 1.41184 0.70900 0.00000 0.15782 0.15979 1.57163 A40 1.81603 0.01298 0.00000 0.00167 0.00144 1.81748 A41 1.43017 0.00015 0.00000 -0.00065 -0.00043 1.42974 A42 2.71139 0.13672 0.00000 0.03426 0.03458 2.74597 A43 1.81608 -0.04566 0.00000 -0.01032 -0.01016 1.80592 D1 0.00009 0.01160 0.00000 0.00291 0.00289 0.00298 D2 -3.14152 -0.00152 0.00000 -0.00031 -0.00019 3.14147 D3 -3.14151 0.01215 0.00000 0.00312 0.00302 -3.13849 D4 0.00006 -0.00098 0.00000 -0.00010 -0.00006 0.00001 D5 0.00003 -0.00993 0.00000 -0.00238 -0.00250 -0.00247 D6 3.14157 0.01620 0.00000 0.00429 0.00420 -3.13741 D7 -3.14155 -0.01049 0.00000 -0.00259 -0.00264 3.13899 D8 -0.00001 0.01564 0.00000 0.00407 0.00407 0.00406 D9 0.00001 0.00515 0.00000 0.00143 0.00163 0.00164 D10 3.14155 -0.03127 0.00000 -0.00762 -0.00738 3.13417 D11 -3.14156 0.01854 0.00000 0.00472 0.00477 -3.13678 D12 -0.00002 -0.01788 0.00000 -0.00434 -0.00424 -0.00425 D13 -0.00022 -0.02123 0.00000 -0.00568 -0.00585 -0.00606 D14 2.15621 -0.03989 0.00000 -0.01021 -0.00998 2.14622 D15 -2.15663 -0.09255 0.00000 -0.02222 -0.02180 -2.17843 D16 3.14143 0.01389 0.00000 0.00304 0.00284 -3.13892 D17 -0.98534 -0.00477 0.00000 -0.00148 -0.00130 -0.98663 D18 0.98501 -0.05743 0.00000 -0.01349 -0.01312 0.97190 D19 0.00031 0.02124 0.00000 0.00576 0.00576 0.00607 D20 2.14296 -0.05518 0.00000 -0.01340 -0.01347 2.12949 D21 -2.14232 -0.12733 0.00000 -0.03155 -0.03164 -2.17396 D22 -2.14233 0.08938 0.00000 0.02208 0.02199 -2.12034 D23 0.00032 0.01296 0.00000 0.00292 0.00276 0.00308 D24 1.99822 -0.05919 0.00000 -0.01523 -0.01541 1.98282 D25 2.14295 0.16060 0.00000 0.03849 0.03778 2.18074 D26 -1.99758 0.08418 0.00000 0.01933 0.01855 -1.97903 D27 0.00032 0.01203 0.00000 0.00118 0.00039 0.00071 D28 2.52473 0.11896 0.00000 0.03025 0.03081 2.55554 D29 0.30964 0.08612 0.00000 0.02166 0.02205 0.33170 D30 -1.74551 0.08037 0.00000 0.02061 0.02074 -1.72477 D31 -0.00023 -0.00697 0.00000 -0.00208 -0.00197 -0.00220 D32 3.14141 -0.03217 0.00000 -0.00851 -0.00843 3.13298 D33 -2.15665 0.04284 0.00000 0.01081 0.01052 -2.14613 D34 0.98499 0.01764 0.00000 0.00439 0.00406 0.98905 D35 2.15618 0.06953 0.00000 0.01854 0.01874 2.17492 D36 -0.98536 0.04433 0.00000 0.01212 0.01228 -0.97308 D37 1.29208 0.04940 0.00000 0.01089 0.00887 1.30095 D38 -0.92301 -0.03893 0.00000 -0.01096 -0.01285 -0.93586 D39 -2.93596 0.00214 0.00000 -0.00068 -0.00212 -2.93808 D40 -2.00458 0.10346 0.00000 0.02315 0.02083 -1.98375 D41 -0.15044 0.05869 0.00000 0.01315 0.01145 -0.13899 D42 -1.71023 -0.37679 0.00000 -0.08784 -0.08586 -1.79609 D43 -2.65668 -0.12689 0.00000 -0.03148 -0.02969 -2.68637 D44 -0.54349 -0.21200 0.00000 -0.05082 -0.04892 -0.59241 D45 1.51323 -0.13487 0.00000 -0.03245 -0.02983 1.48340 D46 -1.75523 0.01802 0.00000 0.00517 0.00566 -1.74957 D47 2.39956 0.10516 0.00000 0.02469 0.02532 2.42487 D48 0.31755 0.04184 0.00000 0.01026 0.00981 0.32736 D49 -1.81191 0.03452 0.00000 0.00920 0.00980 -1.80211 D50 1.75519 -0.09977 0.00000 -0.02448 -0.02428 1.73091 D51 0.31657 -0.04162 0.00000 -0.00883 -0.00861 0.30795 D52 -2.39952 -0.17591 0.00000 -0.04252 -0.04270 -2.44221 D53 2.39849 0.10043 0.00000 0.02475 0.02540 2.42389 D54 -0.31760 -0.03386 0.00000 -0.00894 -0.00868 -0.32628 D55 0.00019 -0.01263 0.00000 -0.00329 -0.00329 -0.00310 D56 3.09282 -0.00280 0.00000 -0.00064 -0.00055 3.09227 D57 -3.09270 -0.01904 0.00000 -0.00497 -0.00534 -3.09804 D58 -0.00006 -0.00921 0.00000 -0.00232 -0.00260 -0.00266 D59 -0.19853 -0.01535 0.00000 -0.00393 -0.00352 -0.20205 D60 2.98329 -0.02109 0.00000 -0.00542 -0.00530 2.97799 D61 -1.57259 0.03710 0.00000 0.00846 0.00788 -1.56471 D62 0.19864 0.02908 0.00000 0.00728 0.00723 0.20587 D63 1.52856 0.04384 0.00000 0.01034 0.00985 1.53842 D64 -2.98339 0.03582 0.00000 0.00916 0.00921 -2.97419 Item Value Threshold Converged? Maximum Force 0.928535 0.000450 NO RMS Force 0.130561 0.000300 NO Maximum Displacement 1.117466 0.001800 NO RMS Displacement 0.231989 0.001200 NO Predicted change in Energy=-4.968781D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750821 1.307584 -0.066993 2 6 0 0.734760 -0.159398 -0.137372 3 6 0 -0.415020 -0.849954 -0.075485 4 6 0 -1.774509 -0.200443 0.067279 5 6 0 -1.754152 1.368678 0.148758 6 6 0 -0.384668 2.012296 0.065353 7 1 0 1.710930 1.815900 -0.125002 8 1 0 1.683675 -0.679813 -0.244736 9 1 0 -0.404869 -1.936989 -0.136486 10 1 0 -2.391296 -0.531090 -0.781383 11 1 0 -2.366563 1.789516 -0.662798 12 1 0 -0.355831 3.099670 0.112113 13 1 0 -2.283194 1.707287 1.092254 14 1 0 -2.308125 -0.619589 0.960804 15 6 0 -2.353019 0.451195 2.372947 16 6 0 -0.357173 -0.428541 2.817526 17 6 0 -0.162490 0.827293 2.417076 18 1 0 -2.839225 0.802332 3.300237 19 1 0 0.310037 -1.188193 3.191315 20 1 0 0.724115 1.439233 2.357293 21 1 0 -3.107912 0.330881 1.578233 22 8 0 -1.688684 -0.787469 2.653117 23 8 0 -1.357632 1.390119 1.953545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468757 0.000000 3 C 2.452392 1.342643 0.000000 4 C 2.944396 2.517936 1.513426 0.000000 5 C 2.514990 2.934548 2.601132 1.571367 0.000000 6 C 1.342934 2.451627 2.865874 2.613020 1.515482 7 H 1.087916 2.203376 3.410117 4.031241 3.504533 8 H 2.202624 1.087565 2.112371 3.505165 4.021170 9 H 3.444954 2.111536 1.088793 2.221042 3.581810 10 H 3.709983 3.213274 2.122648 1.099991 2.209125 11 H 3.210190 3.700343 3.334705 2.200790 1.100352 12 H 2.113842 3.445744 3.954519 3.592409 2.225529 13 H 3.272440 3.755601 3.375377 2.224583 1.133457 14 H 3.758658 3.267555 2.170440 1.121970 2.217997 15 C 4.039868 4.026028 3.382846 2.464835 2.479401 16 C 3.544324 3.161674 2.924114 3.102375 3.507687 17 C 2.689873 2.881635 3.014927 3.029256 2.823429 18 H 4.947924 5.051282 4.472395 3.548408 3.380821 19 H 4.127925 3.509839 3.363345 3.883373 4.478350 20 H 2.428005 2.962953 3.529364 3.765080 3.320303 21 H 4.307033 4.236721 3.373547 2.084046 2.225553 22 O 4.211820 3.748918 3.011875 2.653022 3.305309 23 O 2.921465 3.339317 3.165976 2.502334 1.847956 6 7 8 9 10 6 C 0.000000 7 H 2.113372 0.000000 8 H 3.409054 2.498732 0.000000 9 H 3.954491 4.308238 2.440128 0.000000 10 H 3.348481 4.771526 4.112845 2.517605 0.000000 11 H 2.123144 4.112891 4.762014 4.244065 2.323765 12 H 1.088761 2.444543 4.309456 5.043029 4.257214 13 H 2.179898 4.176906 4.818904 4.280030 2.921050 14 H 3.380582 4.823213 4.170302 2.561634 1.746415 15 C 3.411221 4.961639 4.942301 3.974413 3.303959 16 C 3.678709 4.239463 3.688583 3.317209 4.135253 17 C 2.642763 3.308959 3.572805 3.771032 4.128307 18 H 4.237138 5.784765 5.934662 5.024046 4.317207 19 H 4.527404 4.688821 3.735208 3.485117 4.848846 20 H 2.609749 2.697679 3.490225 4.346541 4.841409 21 H 3.540059 5.322362 5.225325 3.923001 2.612339 22 O 4.029350 5.104200 4.447690 3.278942 3.514994 23 O 2.213375 3.730646 4.285627 4.042974 3.498476 11 12 13 14 15 11 H 0.000000 12 H 2.521911 0.000000 13 H 1.758953 2.571796 0.000000 14 H 2.905733 4.285395 2.330720 0.000000 15 C 3.317684 4.014293 1.795221 1.772777 0.000000 16 C 4.590215 4.446069 3.353786 2.700023 2.225980 17 C 3.907612 3.242519 2.650836 2.969502 2.223019 18 H 4.111397 4.648563 2.450164 2.788705 1.104338 19 H 5.557438 5.320773 4.417546 3.486152 3.232520 20 H 4.335427 2.994021 3.273543 3.922169 3.231906 21 H 2.774785 4.170090 1.676553 1.387181 1.102683 22 O 4.253899 4.831464 3.002256 1.809921 1.433221 23 O 2.832438 2.705002 1.303489 2.434728 1.431179 16 17 18 19 20 16 C 0.000000 17 C 1.332434 0.000000 18 H 2.812230 2.818778 0.000000 19 H 1.077942 2.210183 3.727185 0.000000 20 H 2.206712 1.078941 3.740612 2.787548 0.000000 21 H 3.111130 3.102514 1.805480 4.073327 4.064457 22 O 1.388805 2.234377 2.066392 2.108346 3.296561 23 O 2.248312 1.400000 2.086671 3.310723 2.121106 21 22 23 21 H 0.000000 22 O 2.102448 0.000000 23 O 2.079983 2.311036 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.047668 0.122965 -0.749602 2 6 0 1.712897 1.255691 0.123385 3 6 0 0.872334 1.114530 1.160795 4 6 0 0.205092 -0.194133 1.525003 5 6 0 0.559860 -1.402930 0.585779 6 6 0 1.522151 -1.095642 -0.543937 7 1 0 2.736836 0.293613 -1.573913 8 1 0 2.167341 2.220712 -0.088778 9 1 0 0.643111 1.965903 1.799613 10 1 0 0.475561 -0.426487 2.565598 11 1 0 0.998927 -2.217711 1.180864 12 1 0 1.783642 -1.925826 -1.198013 13 1 0 -0.393272 -1.853404 0.169441 14 1 0 -0.908009 -0.059201 1.565198 15 6 0 -1.790815 -0.726649 0.180313 16 6 0 -1.319394 1.229602 -0.771439 17 6 0 -0.565322 0.303383 -1.362094 18 1 0 -2.704871 -1.163470 -0.259289 19 1 0 -1.464880 2.281310 -0.957729 20 1 0 0.113308 0.348108 -2.199695 21 1 0 -1.582245 -1.199734 1.154272 22 8 0 -1.987404 0.686311 0.318229 23 8 0 -0.679130 -0.924401 -0.699077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8623763 1.2230077 1.1489373 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2938110741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992656 -0.012616 -0.119686 -0.012261 Ang= -13.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.130359837614 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002821970 -0.005320150 -0.007708256 2 6 0.000142460 0.004828751 -0.003704816 3 6 -0.007193544 0.005637821 -0.002733172 4 6 0.021979230 0.000122649 -0.044287651 5 6 0.008678867 -0.004409696 -0.103529624 6 6 -0.000038382 0.001622864 -0.021471914 7 1 0.001156573 -0.003136151 -0.000826888 8 1 0.001285068 0.003066558 -0.000162491 9 1 -0.003791068 0.000413458 0.000924707 10 1 -0.001547157 0.001807786 -0.005220359 11 1 -0.003059530 0.000129960 -0.005492312 12 1 -0.003684879 -0.000657031 0.000485967 13 1 -0.068225388 0.056547120 -0.068628587 14 1 0.002769696 -0.024866691 -0.035348504 15 6 -0.053056597 0.000408175 0.089724343 16 6 0.024611526 -0.018481587 0.011685395 17 6 0.035683379 0.020560348 0.028782203 18 1 0.001438467 -0.000126955 0.004669901 19 1 -0.007253663 -0.000747750 -0.002772589 20 1 -0.004916029 -0.000241905 0.001475475 21 1 -0.017808860 -0.003134609 0.011430307 22 8 -0.005836083 -0.022743176 0.025174191 23 8 0.075843944 -0.011279786 0.127534674 ------------------------------------------------------------------- Cartesian Forces: Max 0.127534674 RMS 0.031133237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.208860975 RMS 0.035217348 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.67D-01 DEPred=-4.97D-01 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0154D+00 Trust test= 5.37D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.543 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.80262. Iteration 1 RMS(Cart)= 0.27677137 RMS(Int)= 0.02270549 Iteration 2 RMS(Cart)= 0.14226135 RMS(Int)= 0.00421113 Iteration 3 RMS(Cart)= 0.00691022 RMS(Int)= 0.00275144 Iteration 4 RMS(Cart)= 0.00003809 RMS(Int)= 0.00275143 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00275143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77555 -0.00743 0.00517 0.00000 0.00394 2.77949 R2 2.53778 0.00342 0.01149 0.00000 0.01098 2.54876 R3 2.05586 -0.00040 0.00123 0.00000 0.00123 2.05709 R4 2.53723 0.00295 0.01050 0.00000 0.00973 2.54696 R5 2.05520 -0.00033 0.00003 0.00000 0.00003 2.05523 R6 2.85996 -0.00946 0.00837 0.00000 0.00873 2.86869 R7 2.05752 -0.00050 0.00036 0.00000 0.00036 2.05788 R8 2.96945 0.01535 0.03705 0.00000 0.03298 3.00243 R9 2.07868 0.00435 0.00206 0.00000 0.00206 2.08074 R10 2.12022 0.06641 0.07694 0.00000 0.07504 2.19526 R11 2.86385 0.00045 0.01537 0.00000 0.01605 2.87989 R12 2.07936 0.00580 0.00330 0.00000 0.00330 2.08267 R13 2.14192 0.11555 0.11606 0.00000 0.11447 2.25639 R14 2.05746 -0.00073 0.00025 0.00000 0.00025 2.05771 R15 2.46324 0.19395 0.15088 0.00000 0.15003 2.61327 R16 2.62139 0.05652 0.05354 0.00000 0.05668 2.67807 R17 2.08690 0.00325 0.00131 0.00000 0.00131 2.08821 R18 2.08377 0.05698 0.03173 0.00000 0.03430 2.11807 R19 2.70840 0.02757 0.01784 0.00000 0.01762 2.72601 R20 2.70454 0.05548 0.01101 0.00000 0.01394 2.71847 R21 2.51794 0.02004 0.00803 0.00000 0.00910 2.52703 R22 2.03701 -0.00492 -0.00157 0.00000 -0.00157 2.03544 R23 2.62446 0.01268 -0.00195 0.00000 -0.00059 2.62387 R24 2.03890 -0.00426 0.00183 0.00000 0.00183 2.04073 R25 2.64562 0.04220 0.03614 0.00000 0.03554 2.68116 A1 2.11718 -0.00109 -0.00108 0.00000 -0.00171 2.11546 A2 2.06436 -0.00292 -0.00099 0.00000 -0.00067 2.06369 A3 2.10165 0.00401 0.00207 0.00000 0.00239 2.10403 A4 2.11865 0.00188 0.00158 0.00000 0.00067 2.11933 A5 2.06363 -0.00435 -0.00231 0.00000 -0.00186 2.06177 A6 2.10090 0.00245 0.00072 0.00000 0.00116 2.10206 A7 2.15660 0.00468 0.01218 0.00000 0.01288 2.16948 A8 2.09778 0.00155 -0.00430 0.00000 -0.00471 2.09307 A9 2.02877 -0.00626 -0.00794 0.00000 -0.00839 2.02038 A10 2.00623 -0.00525 -0.01682 0.00000 -0.01614 1.99009 A11 1.87749 -0.00282 -0.02286 0.00000 -0.02344 1.85404 A12 1.91987 0.00646 0.05351 0.00000 0.05209 1.97196 A13 1.92563 -0.00086 0.01689 0.00000 0.01752 1.94314 A14 1.91549 0.01051 -0.00134 0.00000 -0.00295 1.91255 A15 1.80848 -0.00869 -0.03090 0.00000 -0.02830 1.78018 A16 2.01855 -0.00014 0.00538 0.00000 0.00416 2.02271 A17 1.91395 -0.00136 -0.00414 0.00000 -0.00193 1.91202 A18 1.91286 -0.00712 -0.00612 0.00000 -0.00933 1.90353 A19 1.87541 -0.00704 -0.02664 0.00000 -0.02746 1.84794 A20 1.91848 0.02053 0.05104 0.00000 0.05263 1.97112 A21 1.81306 -0.00553 -0.02263 0.00000 -0.02252 1.79054 A22 2.14914 -0.00010 -0.00127 0.00000 0.00000 2.14914 A23 2.10125 0.00384 0.00196 0.00000 0.00128 2.10253 A24 2.03278 -0.00375 -0.00072 0.00000 -0.00141 2.03137 A25 1.71722 0.20886 0.37613 0.00000 0.37901 2.09623 A26 1.95273 0.01110 -0.02993 0.00000 -0.01915 1.93358 A27 1.91607 -0.01249 -0.03556 0.00000 -0.03541 1.88066 A28 1.89097 -0.01591 -0.03510 0.00000 -0.03343 1.85754 A29 1.92162 0.01785 0.02016 0.00000 0.01598 1.93760 A30 1.94327 0.02698 0.04987 0.00000 0.04845 1.99172 A31 1.91401 -0.01085 -0.00310 0.00000 -0.00038 1.91363 A32 1.87748 -0.00508 0.00481 0.00000 0.00515 1.88263 A33 2.31582 0.00632 0.00418 0.00000 0.00367 2.31949 A34 1.92633 -0.00095 -0.00327 0.00000 -0.00219 1.92414 A35 2.04020 -0.00535 -0.00077 0.00000 -0.00129 2.03890 A36 2.30673 -0.00248 -0.01233 0.00000 -0.01194 2.29479 A37 1.93230 0.00879 0.00766 0.00000 0.00697 1.93927 A38 2.04332 -0.00643 0.00485 0.00000 0.00514 2.04846 A39 1.57163 0.17756 0.28804 0.00000 0.29401 1.86564 A40 1.81748 0.01011 0.00260 0.00000 0.00186 1.81934 A41 1.42974 0.01427 -0.00078 0.00000 0.00058 1.43032 A42 2.74597 0.00548 0.06234 0.00000 0.06373 2.80970 A43 1.80592 -0.01528 -0.01832 0.00000 -0.01797 1.78795 D1 0.00298 0.00282 0.00521 0.00000 0.00518 0.00816 D2 3.14147 -0.00107 -0.00034 0.00000 0.00025 -3.14146 D3 -3.13849 0.00302 0.00545 0.00000 0.00495 -3.13353 D4 0.00001 -0.00087 -0.00010 0.00000 0.00002 0.00003 D5 -0.00247 0.00047 -0.00451 0.00000 -0.00522 -0.00769 D6 -3.13741 0.00102 0.00758 0.00000 0.00697 -3.13044 D7 3.13899 0.00027 -0.00476 0.00000 -0.00499 3.13400 D8 0.00406 0.00082 0.00733 0.00000 0.00720 0.01126 D9 0.00164 -0.00247 0.00294 0.00000 0.00386 0.00550 D10 3.13417 -0.00705 -0.01331 0.00000 -0.01229 3.12188 D11 -3.13678 0.00152 0.00861 0.00000 0.00891 -3.12787 D12 -0.00425 -0.00306 -0.00764 0.00000 -0.00724 -0.01149 D13 -0.00606 -0.00084 -0.01054 0.00000 -0.01128 -0.01734 D14 2.14622 -0.00770 -0.01799 0.00000 -0.01688 2.12934 D15 -2.17843 -0.01619 -0.03930 0.00000 -0.03783 -2.21626 D16 -3.13892 0.00354 0.00512 0.00000 0.00425 -3.13467 D17 -0.98663 -0.00332 -0.00234 0.00000 -0.00135 -0.98799 D18 0.97190 -0.01181 -0.02364 0.00000 -0.02230 0.94960 D19 0.00607 0.00368 0.01039 0.00000 0.01031 0.01638 D20 2.12949 -0.00679 -0.02428 0.00000 -0.02432 2.10517 D21 -2.17396 -0.01799 -0.05703 0.00000 -0.05698 -2.23094 D22 -2.12034 0.01186 0.03964 0.00000 0.03935 -2.08099 D23 0.00308 0.00140 0.00497 0.00000 0.00472 0.00780 D24 1.98282 -0.00981 -0.02778 0.00000 -0.02794 1.95487 D25 2.18074 0.01689 0.06811 0.00000 0.06543 2.24617 D26 -1.97903 0.00642 0.03344 0.00000 0.03080 -1.94823 D27 0.00071 -0.00479 0.00070 0.00000 -0.00187 -0.00116 D28 2.55554 0.00727 0.05555 0.00000 0.05915 2.61469 D29 0.33170 0.00162 0.03976 0.00000 0.04314 0.37484 D30 -1.72477 0.00238 0.03739 0.00000 0.03913 -1.68564 D31 -0.00220 -0.00364 -0.00355 0.00000 -0.00290 -0.00510 D32 3.13298 -0.00415 -0.01520 0.00000 -0.01462 3.11836 D33 -2.14613 0.00368 0.01897 0.00000 0.01772 -2.12841 D34 0.98905 0.00317 0.00732 0.00000 0.00600 0.99505 D35 2.17492 0.00378 0.03378 0.00000 0.03385 2.20877 D36 -0.97308 0.00327 0.02213 0.00000 0.02213 -0.95096 D37 1.30095 0.00305 0.01598 0.00000 0.00875 1.30970 D38 -0.93586 -0.00664 -0.02317 0.00000 -0.03011 -0.96597 D39 -2.93808 -0.00471 -0.00383 0.00000 -0.00905 -2.94713 D40 -1.98375 0.02071 0.03755 0.00000 0.02759 -1.95616 D41 -0.13899 0.01806 0.02065 0.00000 0.01405 -0.12494 D42 -1.79609 -0.07716 -0.15477 0.00000 -0.14492 -1.94100 D43 -2.68637 -0.03992 -0.05352 0.00000 -0.04592 -2.73229 D44 -0.59241 -0.05075 -0.08819 0.00000 -0.08126 -0.67367 D45 1.48340 -0.04720 -0.05378 0.00000 -0.04328 1.44012 D46 -1.74957 -0.00361 0.01021 0.00000 0.01223 -1.73733 D47 2.42487 0.00555 0.04564 0.00000 0.04916 2.47404 D48 0.32736 0.00607 0.01768 0.00000 0.01578 0.34314 D49 -1.80211 -0.00964 0.01766 0.00000 0.02020 -1.78191 D50 1.73091 -0.01625 -0.04377 0.00000 -0.04294 1.68796 D51 0.30795 -0.02072 -0.01553 0.00000 -0.01388 0.29407 D52 -2.44221 -0.02734 -0.07696 0.00000 -0.07702 -2.51924 D53 2.42389 0.00254 0.04578 0.00000 0.04857 2.47245 D54 -0.32628 -0.00407 -0.01565 0.00000 -0.01458 -0.34086 D55 -0.00310 -0.00074 -0.00593 0.00000 -0.00590 -0.00900 D56 3.09227 -0.00410 -0.00099 0.00000 -0.00059 3.09169 D57 -3.09804 -0.00112 -0.00963 0.00000 -0.01141 -3.10944 D58 -0.00266 -0.00447 -0.00468 0.00000 -0.00610 -0.00876 D59 -0.20205 -0.00239 -0.00634 0.00000 -0.00438 -0.20643 D60 2.97799 -0.00303 -0.00956 0.00000 -0.00905 2.96894 D61 -1.56471 0.00147 0.01420 0.00000 0.01132 -1.55339 D62 0.20587 0.00586 0.01304 0.00000 0.01302 0.21890 D63 1.53842 -0.00128 0.01776 0.00000 0.01529 1.55370 D64 -2.97419 0.00311 0.01659 0.00000 0.01699 -2.95720 Item Value Threshold Converged? Maximum Force 0.208861 0.000450 NO RMS Force 0.035217 0.000300 NO Maximum Displacement 1.905634 0.001800 NO RMS Displacement 0.410796 0.001200 NO Predicted change in Energy=-3.939977D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810116 1.303354 -0.559151 2 6 0 0.758654 -0.155160 -0.742073 3 6 0 -0.379406 -0.848857 -0.541712 4 6 0 -1.699138 -0.225405 -0.124475 5 6 0 -1.632715 1.347679 0.088450 6 6 0 -0.279944 1.998318 -0.174564 7 1 0 1.754673 1.812452 -0.742462 8 1 0 1.667370 -0.665313 -1.053219 9 1 0 -0.394512 -1.925864 -0.702066 10 1 0 -2.426854 -0.493464 -0.906111 11 1 0 -2.343031 1.842491 -0.593632 12 1 0 -0.230954 3.079274 -0.052817 13 1 0 -2.076138 1.614661 1.164462 14 1 0 -2.160116 -0.726553 0.816720 15 6 0 -2.368556 0.388884 2.519708 16 6 0 -0.544953 -0.340096 3.586164 17 6 0 -0.294626 0.899695 3.152013 18 1 0 -3.098678 0.746550 3.268103 19 1 0 0.011720 -1.028439 4.199733 20 1 0 0.547537 1.556785 3.310752 21 1 0 -2.921786 0.207771 1.561894 22 8 0 -1.756098 -0.791433 3.078885 23 8 0 -1.332588 1.363176 2.302993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470840 0.000000 3 C 2.459122 1.347792 0.000000 4 C 2.970253 2.535173 1.518048 0.000000 5 C 2.527602 2.943966 2.606272 1.588818 0.000000 6 C 1.348745 2.457279 2.872472 2.638478 1.523974 7 H 1.088564 2.205346 3.417186 4.057534 3.518639 8 H 2.203324 1.087581 2.117692 3.519866 4.030645 9 H 3.449551 2.113477 1.088984 2.219734 3.588055 10 H 3.718456 3.207620 2.109771 1.101082 2.238217 11 H 3.199093 3.692302 3.331947 2.216056 1.102100 12 H 2.119928 3.451950 3.961221 3.616850 2.232333 13 H 3.376124 3.847491 3.443668 2.278010 1.194029 14 H 3.851730 3.357908 2.243039 1.161679 2.260745 15 C 4.518803 4.551334 3.854998 2.795921 2.715099 16 C 4.660555 4.524072 4.162403 3.887690 4.033090 17 C 3.893088 4.169655 4.087570 3.738165 3.372920 18 H 5.498779 5.636808 4.945144 3.796445 3.552548 19 H 5.359260 5.073655 4.760938 4.719181 5.025212 20 H 3.887071 4.404624 4.635495 4.474878 3.896210 21 H 4.430149 4.357249 3.464868 2.127522 2.265421 22 O 4.920254 4.618284 3.873926 3.253482 3.678822 23 O 3.575839 3.993878 3.727464 2.924132 2.234842 6 7 8 9 10 6 C 0.000000 7 H 2.120547 0.000000 8 H 3.414527 2.498702 0.000000 9 H 3.961134 4.312266 2.442059 0.000000 10 H 3.369475 4.777991 4.100468 2.494758 0.000000 11 H 2.110978 4.100516 4.752222 4.243699 2.358253 12 H 1.088893 2.454213 4.315828 5.049721 4.279550 13 H 2.272993 4.283759 4.912254 4.341325 2.975646 14 H 3.455809 4.919672 4.260290 2.619621 1.758871 15 C 3.769837 5.446954 5.492342 4.431109 3.538103 16 C 4.436382 5.353387 5.150147 4.574517 4.872947 17 C 3.503328 4.494406 4.897209 4.779926 4.791207 18 H 4.622136 6.385592 6.586531 5.496958 4.406024 19 H 5.327363 5.961026 5.519650 4.999803 5.683528 20 H 3.609308 4.236872 5.023543 5.396203 5.552698 21 H 3.633273 5.454752 5.353638 4.008119 2.612994 22 O 4.532844 5.805896 5.367524 4.175696 4.052024 23 O 2.765819 4.359796 4.937476 4.552817 3.865602 11 12 13 14 15 11 H 0.000000 12 H 2.506588 0.000000 13 H 1.792773 2.651709 0.000000 14 H 2.936416 4.354547 2.368387 0.000000 15 C 3.436060 4.292484 1.850602 2.046415 0.000000 16 C 5.046530 5.003286 3.468464 3.229229 2.234786 17 C 4.372035 3.876281 2.763208 3.402694 2.227537 18 H 4.084738 4.969301 2.494897 3.010017 1.105033 19 H 6.063287 5.917464 4.534093 4.031474 3.239908 20 H 4.866336 3.773276 3.390218 4.331883 3.239342 21 H 2.766507 4.253633 1.688908 1.417175 1.120836 22 O 4.557349 5.207302 3.091396 2.298876 1.442544 23 O 3.105024 3.115835 1.382882 2.694582 1.438554 16 17 18 19 20 16 C 0.000000 17 C 1.337249 0.000000 18 H 2.793470 2.810629 0.000000 19 H 1.077111 2.215687 3.700419 0.000000 20 H 2.206251 1.079909 3.735396 2.785816 0.000000 21 H 3.169726 3.147889 1.797978 4.134232 4.112729 22 O 1.388492 2.236328 2.050297 2.106574 3.297670 23 O 2.273331 1.418808 2.104932 3.335358 2.141946 21 22 23 21 H 0.000000 22 O 2.158356 0.000000 23 O 2.099937 2.328886 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.307579 -0.898034 -0.624063 2 6 0 2.273579 0.487118 -1.117589 3 6 0 1.596690 1.450482 -0.461622 4 6 0 0.821802 1.227169 0.824516 5 6 0 0.847856 -0.274460 1.342949 6 6 0 1.653383 -1.255700 0.499866 7 1 0 2.876678 -1.632900 -1.190694 8 1 0 2.818965 0.720197 -2.029214 9 1 0 1.603115 2.471972 -0.838984 10 1 0 1.254144 1.915073 1.567652 11 1 0 1.291017 -0.308814 2.351440 12 1 0 1.695232 -2.282455 0.860019 13 1 0 -0.272227 -0.639100 1.538289 14 1 0 -0.277153 1.598554 0.762311 15 6 0 -1.787118 0.226507 0.921396 16 6 0 -2.221764 -0.001948 -1.258778 17 6 0 -1.573387 -1.099758 -0.855472 18 1 0 -2.693712 -0.039946 1.494274 19 1 0 -2.680456 0.277198 -2.192506 20 1 0 -1.338668 -2.020793 -1.368118 21 1 0 -1.118696 0.821212 1.596535 22 8 0 -2.238141 0.946233 -0.244582 23 8 0 -1.095605 -0.952291 0.472305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8514920 0.8391473 0.8129533 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.2769343777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.852180 0.510100 -0.104303 0.052036 Ang= 63.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.302001491706E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0008 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 -0.008503996 -0.003486407 0.002631743 2 6 -0.008796331 0.005241151 0.002925611 3 6 -0.005615722 0.009198326 0.007358520 4 6 0.015377542 0.010700150 -0.005657296 5 6 0.007303026 -0.007211360 -0.032170690 6 6 -0.008707988 -0.016563225 0.003600909 7 1 0.000016524 -0.003160090 -0.000735567 8 1 0.000933912 0.002750841 0.000114800 9 1 -0.003010572 0.000475836 0.001915382 10 1 -0.002681962 0.004969180 -0.003328051 11 1 -0.003020633 -0.001805436 -0.002049929 12 1 -0.003667674 -0.001832222 0.001631623 13 1 -0.009057767 0.027095790 -0.082415143 14 1 0.018186866 0.000211608 -0.025820775 15 6 -0.046217087 -0.008022790 0.036213406 16 6 0.014901660 -0.007264603 0.006940920 17 6 0.019633708 0.019714687 0.003938397 18 1 0.001773118 0.003703742 0.004036045 19 1 -0.005623761 -0.001355949 -0.003525853 20 1 -0.007134960 0.000525289 -0.005685150 21 1 -0.000088777 -0.009743309 0.013001587 22 8 -0.009277231 -0.013182945 0.000774583 23 8 0.043278106 -0.010958266 0.076304928 ------------------------------------------------------------------- Cartesian Forces: Max 0.082415143 RMS 0.018691014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.095234375 RMS 0.012002216 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.659 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.20553. Iteration 1 RMS(Cart)= 0.29046434 RMS(Int)= 0.03125778 Iteration 2 RMS(Cart)= 0.16556711 RMS(Int)= 0.00713589 Iteration 3 RMS(Cart)= 0.01689375 RMS(Int)= 0.00316383 Iteration 4 RMS(Cart)= 0.00025974 RMS(Int)= 0.00316269 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00316269 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00316269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77949 -0.01235 0.00474 0.00000 0.00330 2.78278 R2 2.54876 -0.01012 0.01324 0.00000 0.01243 2.56119 R3 2.05709 -0.00134 0.00148 0.00000 0.00148 2.05857 R4 2.54696 -0.00968 0.01173 0.00000 0.01104 2.55799 R5 2.05523 -0.00054 0.00004 0.00000 0.00004 2.05527 R6 2.86869 -0.02018 0.01053 0.00000 0.01118 2.87987 R7 2.05788 -0.00071 0.00043 0.00000 0.00043 2.05832 R8 3.00243 -0.01933 0.03976 0.00000 0.03639 3.03882 R9 2.08074 0.00293 0.00249 0.00000 0.00249 2.08323 R10 2.19526 0.00535 0.09046 0.00000 0.08877 2.28403 R11 2.87989 -0.02482 0.01934 0.00000 0.01991 2.89980 R12 2.08267 0.00240 0.00398 0.00000 0.00398 2.08665 R13 2.25639 0.00971 0.13799 0.00000 0.13659 2.39298 R14 2.05771 -0.00180 0.00030 0.00000 0.00030 2.05801 R15 2.61327 0.09523 0.18087 0.00000 0.18143 2.79470 R16 2.67807 0.02122 0.06833 0.00000 0.07239 2.75046 R17 2.08821 0.00276 0.00158 0.00000 0.00158 2.08980 R18 2.11807 0.01516 0.04136 0.00000 0.04254 2.16062 R19 2.72601 0.00761 0.02124 0.00000 0.02114 2.74716 R20 2.71847 0.03788 0.01680 0.00000 0.01891 2.73738 R21 2.52703 0.01520 0.01097 0.00000 0.01120 2.53823 R22 2.03544 -0.00405 -0.00189 0.00000 -0.00189 2.03355 R23 2.62387 0.01235 -0.00071 0.00000 -0.00048 2.62339 R24 2.04073 -0.00608 0.00221 0.00000 0.00221 2.04294 R25 2.68116 0.00642 0.04285 0.00000 0.04278 2.72394 A1 2.11546 -0.00090 -0.00206 0.00000 -0.00297 2.11249 A2 2.06369 -0.00258 -0.00081 0.00000 -0.00036 2.06333 A3 2.10403 0.00347 0.00288 0.00000 0.00333 2.10736 A4 2.11933 -0.00140 0.00081 0.00000 0.00006 2.11938 A5 2.06177 -0.00224 -0.00224 0.00000 -0.00187 2.05991 A6 2.10206 0.00364 0.00140 0.00000 0.00176 2.10382 A7 2.16948 -0.00250 0.01553 0.00000 0.01689 2.18637 A8 2.09307 0.00469 -0.00568 0.00000 -0.00644 2.08663 A9 2.02038 -0.00219 -0.01012 0.00000 -0.01097 2.00941 A10 1.99009 0.00365 -0.01946 0.00000 -0.02011 1.96998 A11 1.85404 0.00331 -0.02826 0.00000 -0.02861 1.82543 A12 1.97196 -0.01222 0.06280 0.00000 0.06304 2.03501 A13 1.94314 -0.00701 0.02112 0.00000 0.02296 1.96610 A14 1.91255 0.00829 -0.00355 0.00000 -0.00593 1.90661 A15 1.78018 0.00337 -0.03411 0.00000 -0.03200 1.74818 A16 2.02271 0.00047 0.00502 0.00000 0.00467 2.02738 A17 1.91202 -0.00092 -0.00232 0.00000 -0.00109 1.91093 A18 1.90353 -0.00111 -0.01125 0.00000 -0.01547 1.88806 A19 1.84794 0.00292 -0.03311 0.00000 -0.03372 1.81422 A20 1.97112 -0.00172 0.06345 0.00000 0.06354 2.03465 A21 1.79054 0.00052 -0.02715 0.00000 -0.02526 1.76528 A22 2.14914 0.00070 0.00000 0.00000 0.00110 2.15024 A23 2.10253 0.00371 0.00155 0.00000 0.00093 2.10346 A24 2.03137 -0.00440 -0.00170 0.00000 -0.00234 2.02903 A25 2.09623 0.03171 0.45691 0.00000 0.45876 2.55499 A26 1.93358 0.01749 -0.02309 0.00000 -0.01222 1.92135 A27 1.88066 0.00351 -0.04268 0.00000 -0.04137 1.83929 A28 1.85754 0.00056 -0.04031 0.00000 -0.03843 1.81910 A29 1.93760 0.00521 0.01926 0.00000 0.01420 1.95180 A30 1.99172 0.00428 0.05841 0.00000 0.05402 2.04573 A31 1.91363 -0.01028 -0.00046 0.00000 0.00286 1.91649 A32 1.88263 -0.00263 0.00621 0.00000 0.00715 1.88978 A33 2.31949 0.00430 0.00443 0.00000 0.00418 2.32367 A34 1.92414 0.00222 -0.00264 0.00000 -0.00209 1.92205 A35 2.03890 -0.00652 -0.00156 0.00000 -0.00183 2.03707 A36 2.29479 0.00581 -0.01439 0.00000 -0.01450 2.28030 A37 1.93927 0.00212 0.00840 0.00000 0.00870 1.94797 A38 2.04846 -0.00799 0.00620 0.00000 0.00599 2.05445 A39 1.86564 0.03683 0.35443 0.00000 0.35868 2.22431 A40 1.81934 0.00109 0.00225 0.00000 0.00158 1.82092 A41 1.43032 0.00785 0.00070 0.00000 0.00311 1.43343 A42 2.80970 -0.01065 0.07683 0.00000 0.07923 2.88893 A43 1.78795 -0.00407 -0.02166 0.00000 -0.02242 1.76553 D1 0.00816 -0.00006 0.00625 0.00000 0.00636 0.01452 D2 -3.14146 -0.00056 0.00030 0.00000 0.00113 -3.14033 D3 -3.13353 0.00012 0.00597 0.00000 0.00548 -3.12805 D4 0.00003 -0.00039 0.00003 0.00000 0.00026 0.00029 D5 -0.00769 0.00013 -0.00630 0.00000 -0.00708 -0.01477 D6 -3.13044 -0.00056 0.00840 0.00000 0.00770 -3.12273 D7 3.13400 -0.00004 -0.00602 0.00000 -0.00618 3.12782 D8 0.01126 -0.00074 0.00868 0.00000 0.00860 0.01986 D9 0.00550 -0.00097 0.00466 0.00000 0.00587 0.01137 D10 3.12188 -0.00101 -0.01481 0.00000 -0.01355 3.10834 D11 -3.12787 -0.00042 0.01074 0.00000 0.01124 -3.11664 D12 -0.01149 -0.00047 -0.00873 0.00000 -0.00818 -0.01967 D13 -0.01734 0.00166 -0.01359 0.00000 -0.01482 -0.03216 D14 2.12934 -0.00250 -0.02035 0.00000 -0.01828 2.11106 D15 -2.21626 -0.00243 -0.04561 0.00000 -0.04427 -2.26053 D16 -3.13467 0.00161 0.00513 0.00000 0.00379 -3.13087 D17 -0.98799 -0.00255 -0.00163 0.00000 0.00033 -0.98765 D18 0.94960 -0.00248 -0.02688 0.00000 -0.02565 0.92394 D19 0.01638 -0.00141 0.01243 0.00000 0.01273 0.02911 D20 2.10517 0.00202 -0.02932 0.00000 -0.02874 2.07642 D21 -2.23094 0.00158 -0.06870 0.00000 -0.06662 -2.29757 D22 -2.08099 -0.00313 0.04744 0.00000 0.04747 -2.03352 D23 0.00780 0.00031 0.00569 0.00000 0.00599 0.01379 D24 1.95487 -0.00013 -0.03369 0.00000 -0.03189 1.92298 D25 2.24617 -0.00807 0.07888 0.00000 0.07710 2.32326 D26 -1.94823 -0.00464 0.03713 0.00000 0.03562 -1.91261 D27 -0.00116 -0.00508 -0.00225 0.00000 -0.00226 -0.00342 D28 2.61469 -0.00350 0.07131 0.00000 0.07884 2.69354 D29 0.37484 -0.00558 0.05200 0.00000 0.05971 0.43455 D30 -1.68564 -0.00287 0.04717 0.00000 0.05222 -1.63343 D31 -0.00510 0.00068 -0.00349 0.00000 -0.00310 -0.00820 D32 3.11836 0.00143 -0.01763 0.00000 -0.01727 3.10109 D33 -2.12841 -0.00061 0.02136 0.00000 0.02007 -2.10834 D34 0.99505 0.00013 0.00723 0.00000 0.00590 1.00095 D35 2.20877 -0.00207 0.04081 0.00000 0.04101 2.24978 D36 -0.95096 -0.00132 0.02667 0.00000 0.02684 -0.92411 D37 1.30970 -0.00327 0.01055 0.00000 0.00513 1.31482 D38 -0.96597 -0.00156 -0.03630 0.00000 -0.04205 -1.00802 D39 -2.94713 -0.00452 -0.01091 0.00000 -0.01417 -2.96130 D40 -1.95616 0.00433 0.03326 0.00000 0.02295 -1.93321 D41 -0.12494 0.00817 0.01694 0.00000 0.01107 -0.11387 D42 -1.94100 -0.00940 -0.17470 0.00000 -0.16058 -2.10158 D43 -2.73229 -0.01697 -0.05536 0.00000 -0.04570 -2.77800 D44 -0.67367 -0.01133 -0.09796 0.00000 -0.09115 -0.76482 D45 1.44012 -0.01938 -0.05217 0.00000 -0.03977 1.40035 D46 -1.73733 -0.00313 0.01475 0.00000 0.01713 -1.72020 D47 2.47404 -0.01034 0.05927 0.00000 0.06466 2.53870 D48 0.34314 0.00191 0.01902 0.00000 0.01694 0.36008 D49 -1.78191 -0.01092 0.02435 0.00000 0.02819 -1.75372 D50 1.68796 -0.00104 -0.05177 0.00000 -0.05053 1.63743 D51 0.29407 -0.00989 -0.01673 0.00000 -0.01245 0.28162 D52 -2.51924 -0.00002 -0.09285 0.00000 -0.09118 -2.61042 D53 2.47245 -0.01291 0.05855 0.00000 0.06255 2.53501 D54 -0.34086 -0.00303 -0.01757 0.00000 -0.01618 -0.35704 D55 -0.00900 -0.00018 -0.00711 0.00000 -0.00698 -0.01598 D56 3.09169 -0.00245 -0.00071 0.00000 -0.00026 3.09143 D57 -3.10944 -0.00003 -0.01375 0.00000 -0.01599 -3.12544 D58 -0.00876 -0.00229 -0.00735 0.00000 -0.00928 -0.01804 D59 -0.20643 -0.00165 -0.00528 0.00000 -0.00269 -0.20912 D60 2.96894 -0.00177 -0.01091 0.00000 -0.01022 2.95872 D61 -1.55339 -0.00150 0.01365 0.00000 0.01023 -1.54316 D62 0.21890 0.00247 0.01570 0.00000 0.01581 0.23471 D63 1.55370 -0.00309 0.01843 0.00000 0.01543 1.56913 D64 -2.95720 0.00088 0.02048 0.00000 0.02102 -2.93618 Item Value Threshold Converged? Maximum Force 0.095234 0.000450 NO RMS Force 0.012002 0.000300 NO Maximum Displacement 1.907710 0.001800 NO RMS Displacement 0.460781 0.001200 NO Predicted change in Energy=-8.363354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838557 1.332028 -1.128442 2 6 0 0.727456 -0.106556 -1.422784 3 6 0 -0.351260 -0.825534 -1.033218 4 6 0 -1.554878 -0.269360 -0.281932 5 6 0 -1.408839 1.294711 0.061947 6 6 0 -0.132004 1.981568 -0.440680 7 1 0 1.723647 1.862416 -1.477696 8 1 0 1.535450 -0.578636 -1.977002 9 1 0 -0.416231 -1.881008 -1.294253 10 1 0 -2.414411 -0.481123 -0.938927 11 1 0 -2.223678 1.857042 -0.427029 12 1 0 -0.049523 3.049318 -0.242827 13 1 0 -1.697090 1.459108 1.284004 14 1 0 -1.894744 -0.865843 0.712830 15 6 0 -2.298559 0.298992 2.695072 16 6 0 -0.902086 -0.228680 4.371684 17 6 0 -0.542753 0.975240 3.896737 18 1 0 -3.225585 0.675237 3.166256 19 1 0 -0.571374 -0.817853 5.209250 20 1 0 0.187558 1.685629 4.258287 21 1 0 -2.589995 0.033451 1.621854 22 8 0 -1.876189 -0.791670 3.558438 23 8 0 -1.253494 1.302029 2.686027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472584 0.000000 3 C 2.465726 1.353632 0.000000 4 C 3.001592 2.556775 1.523962 0.000000 5 C 2.543463 2.954950 2.610230 1.608073 0.000000 6 C 1.355325 2.462410 2.877325 2.667668 1.534508 7 H 1.089346 2.207320 3.424598 4.089382 3.536277 8 H 2.203713 1.087599 2.123997 3.538227 4.041730 9 H 3.453344 2.114999 1.089214 2.217819 3.593013 10 H 3.728972 3.200898 2.093825 1.102399 2.272996 11 H 3.185105 3.681906 3.327105 2.233815 1.104208 12 H 2.126519 3.457677 3.966137 3.644344 2.240373 13 H 3.502221 3.956821 3.521416 2.336660 1.266309 14 H 3.961293 3.466020 2.330805 1.208657 2.308191 15 C 5.052515 5.126204 4.353927 3.120679 2.952356 16 C 5.976372 6.020479 5.465584 4.699354 4.599060 17 C 5.223766 5.575034 5.252039 4.476013 3.944335 18 H 5.949206 6.107129 5.305624 3.946330 3.649801 19 H 6.839314 6.795349 6.246352 5.605462 5.626633 20 H 5.437433 5.981470 5.881861 5.241341 4.506725 21 H 4.583164 4.504987 3.577597 2.188050 2.327922 22 O 5.817798 5.662236 4.838374 3.889022 4.098397 23 O 4.350602 4.773950 4.378736 3.371776 2.628684 6 7 8 9 10 6 C 0.000000 7 H 2.129093 0.000000 8 H 3.419844 2.498692 0.000000 9 H 3.965964 4.315780 2.443641 0.000000 10 H 3.394478 4.786018 4.085158 2.465493 0.000000 11 H 2.095422 4.084764 4.739830 4.241693 2.401132 12 H 1.089054 2.465313 4.322216 5.054511 4.305957 13 H 2.386839 4.414871 5.023533 4.409579 3.036523 14 H 3.541975 5.033344 4.368514 2.691643 1.773800 15 C 4.166290 6.002868 6.107220 4.920393 3.718596 16 C 5.351362 6.744064 6.809542 5.921915 5.527517 17 C 4.471532 5.899845 6.421392 5.926258 5.385883 18 H 4.928158 6.889890 7.119885 5.858583 4.341394 19 H 6.320721 7.560834 7.492540 6.591655 6.427305 20 H 4.719109 5.940734 6.769235 6.626927 6.202910 21 H 3.753789 5.617814 5.508695 4.110241 2.617865 22 O 5.169718 6.735402 6.505825 5.183314 4.540090 23 O 3.390547 5.149173 5.749691 5.164819 4.203290 11 12 13 14 15 11 H 0.000000 12 H 2.486443 0.000000 13 H 1.833925 2.752174 0.000000 14 H 2.970114 4.432449 2.402229 0.000000 15 C 3.490078 4.610175 1.923213 2.334350 0.000000 16 C 5.396710 5.724146 3.607551 3.844289 2.244905 17 C 4.722079 4.656293 2.897066 3.918510 2.232523 18 H 3.913078 5.229290 2.548258 3.188317 1.105872 19 H 6.453898 6.704661 4.675397 4.687366 3.248322 20 H 5.272156 4.709128 3.528395 4.839034 3.247642 21 H 2.767236 4.361937 1.715786 1.455482 1.143348 22 O 4.797955 5.704342 3.204860 2.846635 1.453733 23 O 3.307629 3.616732 1.478891 3.000728 1.448560 16 17 18 19 20 16 C 0.000000 17 C 1.343174 0.000000 18 H 2.769255 2.796639 0.000000 19 H 1.076109 2.222316 3.667148 0.000000 20 H 2.205620 1.081076 3.723301 2.783474 0.000000 21 H 3.237177 3.202071 1.789146 4.203446 4.170764 22 O 1.388237 2.239300 2.031377 2.104377 3.299371 23 O 2.303909 1.441444 2.124296 3.365388 2.166975 21 22 23 21 H 0.000000 22 O 2.222769 0.000000 23 O 2.127907 2.352111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.802001 -1.034670 -0.511384 2 6 0 2.945167 0.342604 -1.012508 3 6 0 2.205259 1.357754 -0.508201 4 6 0 1.176877 1.226677 0.608808 5 6 0 1.005875 -0.286135 1.126550 6 6 0 1.909283 -1.334354 0.463371 7 1 0 3.432990 -1.809105 -0.945871 8 1 0 3.675875 0.527748 -1.796510 9 1 0 2.358119 2.370158 -0.879762 10 1 0 1.535879 1.907467 1.398064 11 1 0 1.274232 -0.341970 2.196195 12 1 0 1.822680 -2.352531 0.840006 13 1 0 -0.231617 -0.551123 1.170547 14 1 0 0.085474 1.701273 0.397977 15 6 0 -1.837643 0.450258 0.828990 16 6 0 -3.065219 -0.005411 -0.994475 17 6 0 -2.419374 -1.128132 -0.638810 18 1 0 -2.531062 0.416632 1.689799 19 1 0 -3.809722 0.210080 -1.740994 20 1 0 -2.498240 -2.136760 -1.019828 21 1 0 -0.919292 1.020523 1.201378 22 8 0 -2.616441 1.065316 -0.233327 23 8 0 -1.449642 -0.877058 0.397696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0692115 0.5918091 0.5522328 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.0619804159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998830 0.030379 -0.016272 0.033925 Ang= 5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.129414716046E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0004 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 -0.014439267 -0.002308235 0.008788628 2 6 -0.014942177 0.004116012 0.008668746 3 6 -0.001941402 0.009734191 0.012513681 4 6 0.012748205 0.015163682 0.013176197 5 6 -0.000426088 -0.011735167 0.003742226 6 6 -0.008532619 -0.025729143 0.008635942 7 1 -0.001179268 -0.003043368 -0.000632799 8 1 0.000419302 0.002437362 0.000336242 9 1 -0.001890783 0.000199120 0.002854818 10 1 -0.003538015 0.008065332 -0.000654368 11 1 -0.003331154 -0.003869617 0.000398923 12 1 -0.003117170 -0.002852589 0.002492354 13 1 0.022050627 0.010829387 -0.094711885 14 1 0.023273260 0.017469547 -0.035457959 15 6 -0.038728060 -0.007117864 0.003539546 16 6 0.008754088 0.003280683 0.002260578 17 6 0.012325775 0.015300778 -0.001616267 18 1 0.001501297 0.006952532 0.003132689 19 1 -0.003677355 -0.001760076 -0.004257176 20 1 -0.006169351 0.000120499 -0.009622237 21 1 0.012422152 -0.011749428 0.020843930 22 8 -0.006370665 -0.008357911 -0.008390987 23 8 0.014788668 -0.015145725 0.063959177 ------------------------------------------------------------------- Cartesian Forces: Max 0.094711885 RMS 0.017832039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053990503 RMS 0.010049274 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00697 0.00786 0.01196 0.01351 Eigenvalues --- 0.01574 0.01715 0.01974 0.01988 0.02103 Eigenvalues --- 0.02359 0.02387 0.02589 0.02757 0.02929 Eigenvalues --- 0.03510 0.04013 0.04897 0.05254 0.05590 Eigenvalues --- 0.06705 0.07387 0.07633 0.07949 0.08795 Eigenvalues --- 0.09061 0.09363 0.11103 0.15986 0.15991 Eigenvalues --- 0.15993 0.15994 0.15999 0.16001 0.18031 Eigenvalues --- 0.18530 0.20649 0.21338 0.21999 0.22040 Eigenvalues --- 0.24647 0.30128 0.30400 0.31029 0.32447 Eigenvalues --- 0.33249 0.33750 0.33750 0.34961 0.34965 Eigenvalues --- 0.34974 0.35096 0.35097 0.35119 0.36187 Eigenvalues --- 0.36188 0.38819 0.41001 0.43707 0.48152 Eigenvalues --- 0.54480 0.56217 0.57150 RFO step: Lambda=-4.93876949D-02 EMin= 3.67930711D-03 Quartic linear search produced a step of -0.11575. Iteration 1 RMS(Cart)= 0.12410453 RMS(Int)= 0.00394368 Iteration 2 RMS(Cart)= 0.00526430 RMS(Int)= 0.00081470 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00081466 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78278 -0.01469 -0.00038 -0.03641 -0.03724 2.74554 R2 2.56119 -0.01979 -0.00144 -0.03078 -0.03236 2.52883 R3 2.05857 -0.00224 -0.00017 -0.00536 -0.00553 2.05304 R4 2.55799 -0.01889 -0.00128 -0.02898 -0.03057 2.52742 R5 2.05527 -0.00092 0.00000 -0.00219 -0.00219 2.05307 R6 2.87987 -0.02732 -0.00129 -0.07244 -0.07364 2.80623 R7 2.05832 -0.00076 -0.00005 -0.00190 -0.00195 2.05636 R8 3.03882 -0.03799 -0.00421 -0.12434 -0.12753 2.91129 R9 2.08323 0.00160 -0.00029 0.00447 0.00418 2.08742 R10 2.28403 -0.02823 -0.01028 -0.06943 -0.07889 2.20514 R11 2.89980 -0.03723 -0.00230 -0.09907 -0.10109 2.79871 R12 2.08665 0.00031 -0.00046 0.00135 0.00089 2.08753 R13 2.39298 -0.04214 -0.01581 -0.09713 -0.11337 2.27961 R14 2.05801 -0.00258 -0.00004 -0.00625 -0.00629 2.05173 R15 2.79470 0.05399 -0.02100 0.22817 0.20611 3.00081 R16 2.75046 0.00607 -0.00838 0.08320 0.07451 2.82498 R17 2.08980 0.00244 -0.00018 0.00646 0.00628 2.09607 R18 2.16062 -0.00977 -0.00492 -0.01738 -0.02156 2.13906 R19 2.74716 -0.00355 -0.00245 -0.00352 -0.00537 2.74179 R20 2.73738 0.01616 -0.00219 0.04743 0.04485 2.78223 R21 2.53823 0.00611 -0.00130 0.00864 0.00723 2.54546 R22 2.03355 -0.00348 0.00022 -0.00858 -0.00837 2.02519 R23 2.62339 0.00961 0.00006 0.01762 0.01858 2.64196 R24 2.04294 -0.00731 -0.00026 -0.01745 -0.01771 2.02523 R25 2.72394 -0.01209 -0.00495 -0.02034 -0.02629 2.69765 A1 2.11249 -0.00082 0.00034 -0.00613 -0.00606 2.10643 A2 2.06333 -0.00208 0.00004 -0.00906 -0.00889 2.05444 A3 2.10736 0.00290 -0.00039 0.01519 0.01493 2.12229 A4 2.11938 -0.00194 -0.00001 -0.00886 -0.00933 2.11005 A5 2.05991 -0.00142 0.00022 -0.00712 -0.00670 2.05321 A6 2.10382 0.00336 -0.00020 0.01611 0.01611 2.11993 A7 2.18637 -0.00607 -0.00195 -0.01977 -0.02163 2.16474 A8 2.08663 0.00605 0.00075 0.02488 0.02555 2.11218 A9 2.00941 0.00003 0.00127 -0.00473 -0.00354 2.00587 A10 1.96998 0.00692 0.00233 0.02676 0.02980 1.99977 A11 1.82543 0.00466 0.00331 0.03810 0.04233 1.86776 A12 2.03501 -0.01523 -0.00730 -0.08756 -0.09549 1.93951 A13 1.96610 -0.00847 -0.00266 -0.03806 -0.04218 1.92392 A14 1.90661 0.00617 0.00069 0.02175 0.02274 1.92935 A15 1.74818 0.00475 0.00370 0.03742 0.04277 1.79095 A16 2.02738 0.00227 -0.00054 0.00979 0.00852 2.03590 A17 1.91093 -0.00289 0.00013 -0.00423 -0.00464 1.90629 A18 1.88806 0.00245 0.00179 -0.00686 -0.00675 1.88131 A19 1.81422 0.00555 0.00390 0.04530 0.04931 1.86353 A20 2.03465 -0.00894 -0.00735 -0.05938 -0.06639 1.96826 A21 1.76528 0.00176 0.00292 0.02325 0.02688 1.79216 A22 2.15024 -0.00032 -0.00013 -0.00155 -0.00122 2.14902 A23 2.10346 0.00427 -0.00011 0.02046 0.02011 2.12357 A24 2.02903 -0.00393 0.00027 -0.01869 -0.01866 2.01037 A25 2.55499 0.00357 -0.05310 0.02198 -0.03081 2.52418 A26 1.92135 0.01031 0.00141 0.07136 0.07376 1.99512 A27 1.83929 0.00711 0.00479 0.05839 0.06341 1.90270 A28 1.81910 0.00469 0.00445 0.04003 0.04477 1.86387 A29 1.95180 -0.00035 -0.00164 -0.00314 -0.00399 1.94781 A30 2.04573 -0.00029 -0.00625 -0.04011 -0.04691 1.99882 A31 1.91649 -0.00951 -0.00033 -0.04137 -0.04353 1.87296 A32 1.88978 -0.00064 -0.00083 -0.00728 -0.01078 1.87899 A33 2.32367 0.00296 -0.00048 0.01734 0.01687 2.34054 A34 1.92205 0.00361 0.00024 0.01193 0.01207 1.93412 A35 2.03707 -0.00658 0.00021 -0.02889 -0.02867 2.00840 A36 2.28030 0.00981 0.00168 0.04423 0.04672 2.32701 A37 1.94797 -0.00176 -0.00101 -0.00523 -0.00811 1.93986 A38 2.05445 -0.00808 -0.00069 -0.03956 -0.03935 2.01511 A39 2.22431 0.01313 -0.04152 0.06005 0.01880 2.24312 A40 1.82092 -0.00462 -0.00018 -0.00831 -0.00726 1.81366 A41 1.43343 0.00059 -0.00036 0.03322 0.03566 1.46909 A42 2.88893 -0.00933 -0.00917 -0.06875 -0.07942 2.80950 A43 1.76553 0.00240 0.00259 0.00086 0.00635 1.77188 D1 0.01452 -0.00029 -0.00074 -0.00579 -0.00653 0.00799 D2 -3.14033 -0.00028 -0.00013 0.00573 0.00552 -3.13481 D3 -3.12805 -0.00020 -0.00063 -0.01131 -0.01189 -3.13994 D4 0.00029 -0.00020 -0.00003 0.00022 0.00015 0.00044 D5 -0.01477 -0.00019 0.00082 -0.01088 -0.01002 -0.02479 D6 -3.12273 -0.00082 -0.00089 -0.01852 -0.01948 3.14097 D7 3.12782 -0.00028 0.00072 -0.00520 -0.00443 3.12340 D8 0.01986 -0.00090 -0.00100 -0.01285 -0.01389 0.00597 D9 0.01137 -0.00038 -0.00068 0.00911 0.00839 0.01976 D10 3.10834 -0.00006 0.00157 0.01973 0.02139 3.12973 D11 -3.11664 -0.00035 -0.00130 -0.00252 -0.00394 -3.12057 D12 -0.01967 -0.00003 0.00095 0.00810 0.00906 -0.01061 D13 -0.03216 0.00111 0.00172 0.00230 0.00403 -0.02812 D14 2.11106 -0.00218 0.00212 -0.00350 -0.00073 2.11033 D15 -2.26053 -0.00046 0.00512 0.02568 0.03003 -2.23050 D16 -3.13087 0.00066 -0.00044 -0.00860 -0.00895 -3.13982 D17 -0.98765 -0.00263 -0.00004 -0.01440 -0.01372 -1.00137 D18 0.92394 -0.00091 0.00297 0.01478 0.01705 0.94099 D19 0.02911 -0.00125 -0.00147 -0.01616 -0.01795 0.01116 D20 2.07642 0.00527 0.00333 0.04558 0.04876 2.12518 D21 -2.29757 0.00715 0.00771 0.06722 0.07444 -2.22313 D22 -2.03352 -0.00615 -0.00549 -0.05734 -0.06306 -2.09658 D23 0.01379 0.00037 -0.00069 0.00441 0.00366 0.01745 D24 1.92298 0.00224 0.00369 0.02604 0.02934 1.95232 D25 2.32326 -0.01095 -0.00892 -0.09486 -0.10447 2.21879 D26 -1.91261 -0.00443 -0.00412 -0.03311 -0.03776 -1.95037 D27 -0.00342 -0.00256 0.00026 -0.01147 -0.01208 -0.01549 D28 2.69354 -0.00152 -0.00913 -0.01703 -0.02616 2.66738 D29 0.43455 -0.00392 -0.00691 0.00043 -0.00798 0.42657 D30 -1.63343 0.00088 -0.00604 0.01639 0.00859 -1.62483 D31 -0.00820 0.00106 0.00036 0.02187 0.02236 0.01416 D32 3.10109 0.00180 0.00200 0.02991 0.03194 3.13302 D33 -2.10834 -0.00059 -0.00232 -0.01081 -0.01396 -2.12230 D34 1.00095 0.00016 -0.00068 -0.00278 -0.00438 0.99657 D35 2.24978 -0.00216 -0.00475 -0.04045 -0.04434 2.20545 D36 -0.92411 -0.00141 -0.00311 -0.03242 -0.03476 -0.95887 D37 1.31482 -0.00132 -0.00059 -0.02762 -0.02779 1.28703 D38 -1.00802 0.00117 0.00487 0.01951 0.02248 -0.98554 D39 -2.96130 -0.00284 0.00164 -0.02432 -0.02328 -2.98458 D40 -1.93321 0.00036 -0.00266 -0.00780 -0.00982 -1.94303 D41 -0.11387 0.00469 -0.00128 0.06953 0.06722 -0.04665 D42 -2.10158 0.00039 0.01859 0.02847 0.04585 -2.05573 D43 -2.77800 -0.01134 0.00529 -0.09828 -0.09399 -2.87199 D44 -0.76482 -0.00067 0.01055 -0.02936 -0.02070 -0.78552 D45 1.40035 -0.00999 0.00460 -0.10645 -0.10132 1.29903 D46 -1.72020 -0.00100 -0.00198 -0.00843 -0.01082 -1.73102 D47 2.53870 -0.01295 -0.00748 -0.08756 -0.09458 2.44411 D48 0.36008 0.00073 -0.00196 0.00530 0.00286 0.36294 D49 -1.75372 -0.00745 -0.00326 -0.04699 -0.05017 -1.80389 D50 1.63743 0.00160 0.00585 0.01592 0.02099 1.65841 D51 0.28162 -0.00486 0.00144 -0.00278 -0.00204 0.27958 D52 -2.61042 0.00419 0.01055 0.06012 0.06912 -2.54130 D53 2.53501 -0.01253 -0.00724 -0.08929 -0.09567 2.43934 D54 -0.35704 -0.00348 0.00187 -0.02639 -0.02451 -0.38154 D55 -0.01598 -0.00016 0.00081 0.00434 0.00555 -0.01043 D56 3.09143 -0.00153 0.00003 -0.01684 -0.01699 3.07444 D57 -3.12544 0.00047 0.00185 -0.01054 -0.00784 -3.13328 D58 -0.01804 -0.00090 0.00107 -0.03173 -0.03038 -0.04842 D59 -0.20912 -0.00138 0.00031 0.01143 0.01132 -0.19780 D60 2.95872 -0.00103 0.00118 -0.00154 -0.00007 2.95865 D61 -1.54316 -0.00114 -0.00118 -0.03754 -0.03840 -1.58156 D62 0.23471 0.00144 -0.00183 0.03320 0.03128 0.26599 D63 1.56913 -0.00195 -0.00179 -0.05397 -0.05479 1.51434 D64 -2.93618 0.00063 -0.00243 0.01678 0.01488 -2.92130 Item Value Threshold Converged? Maximum Force 0.053991 0.000450 NO RMS Force 0.010049 0.000300 NO Maximum Displacement 0.522020 0.001800 NO RMS Displacement 0.124943 0.001200 NO Predicted change in Energy=-3.074403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820138 1.304069 -0.972632 2 6 0 0.728634 -0.121633 -1.236939 3 6 0 -0.373452 -0.809637 -0.919391 4 6 0 -1.583936 -0.204142 -0.308399 5 6 0 -1.470025 1.305099 -0.020958 6 6 0 -0.195022 1.958415 -0.396383 7 1 0 1.738722 1.811916 -1.252995 8 1 0 1.584408 -0.604196 -1.700761 9 1 0 -0.448367 -1.875307 -1.126444 10 1 0 -2.425563 -0.399483 -0.996640 11 1 0 -2.272792 1.839546 -0.559699 12 1 0 -0.143539 3.023308 -0.191068 13 1 0 -1.763134 1.483202 1.135573 14 1 0 -1.902732 -0.781428 0.654298 15 6 0 -2.343775 0.306807 2.714646 16 6 0 -0.777019 -0.268028 4.214685 17 6 0 -0.467799 0.962229 3.761636 18 1 0 -3.231014 0.695307 3.255190 19 1 0 -0.380556 -0.901384 4.982917 20 1 0 0.270908 1.685606 4.043755 21 1 0 -2.641985 0.049106 1.653539 22 8 0 -1.839346 -0.812895 3.487242 23 8 0 -1.272778 1.314028 2.636424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452878 0.000000 3 C 2.428013 1.337453 0.000000 4 C 2.914700 2.493386 1.484993 0.000000 5 C 2.480026 2.889338 2.545931 1.540587 0.000000 6 C 1.338201 2.426164 2.822674 2.571668 1.481012 7 H 1.086420 2.181547 3.383063 3.999601 3.474310 8 H 2.180769 1.086438 2.118009 3.483837 3.974507 9 H 3.426542 2.114926 1.088179 2.179795 3.518645 10 H 3.665684 3.175516 2.094123 1.104613 2.184173 11 H 3.165985 3.648757 3.279488 2.171252 1.104676 12 H 2.120212 3.427124 3.908297 3.536233 2.177325 13 H 3.339149 3.796475 3.378048 2.228071 1.206317 14 H 3.796079 3.306991 2.194536 1.166909 2.235353 15 C 4.959929 5.023772 4.281921 3.158675 3.040322 16 C 5.650721 5.657616 5.178315 4.594941 4.571177 17 C 4.918223 5.252804 5.006039 4.378512 3.928108 18 H 5.887011 6.043626 5.278033 4.027535 3.769095 19 H 6.463300 6.365918 5.903025 5.471042 5.576224 20 H 5.060766 5.600121 5.592339 5.094393 4.438189 21 H 4.523052 4.443544 3.536050 2.243391 2.398948 22 O 5.607572 5.421277 4.644057 3.852623 4.114580 23 O 4.172012 4.590175 4.238226 3.327709 2.664708 6 7 8 9 10 6 C 0.000000 7 H 2.120050 0.000000 8 H 3.381531 2.462094 0.000000 9 H 3.910830 4.288937 2.465306 0.000000 10 H 3.300804 4.721999 4.076464 2.470670 0.000000 11 H 2.087565 4.071076 4.706579 4.177302 2.286375 12 H 1.085727 2.477511 4.292290 4.996426 4.191907 13 H 2.243143 4.251624 4.858813 4.257337 2.920557 14 H 3.395135 4.860390 4.211634 2.546132 1.773367 15 C 4.125948 5.888490 5.979663 4.807095 3.778780 16 C 5.153418 6.367939 6.378232 5.587398 5.467438 17 C 4.284380 5.544116 6.041773 5.652018 5.322433 18 H 4.913926 6.802119 7.031247 5.792226 4.463785 19 H 6.095058 7.123197 6.972873 6.186874 6.339484 20 H 4.472845 5.497817 6.322020 6.318893 6.084746 21 H 3.719579 5.544911 5.435120 4.030338 2.696576 22 O 5.046434 6.493231 6.219407 4.934535 4.540898 23 O 3.282486 4.944149 5.536630 5.001068 4.179018 11 12 13 14 15 11 H 0.000000 12 H 2.463919 0.000000 13 H 1.805735 2.599037 0.000000 14 H 2.912085 4.276146 2.319410 0.000000 15 C 3.616028 4.545723 2.052929 2.371457 0.000000 16 C 5.428991 5.535779 3.676976 3.769239 2.243942 17 C 4.764621 4.469570 2.974140 3.841213 2.246120 18 H 4.096443 5.179651 2.695964 3.272570 1.109194 19 H 6.466362 6.498423 4.732845 4.590027 3.234039 20 H 5.261738 4.460375 3.554689 4.722222 3.241016 21 H 2.870610 4.300080 1.759915 1.494913 1.131939 22 O 4.858091 5.578726 3.287585 2.833827 1.450892 23 O 3.389896 3.491638 1.587962 2.952389 1.472293 16 17 18 19 20 16 C 0.000000 17 C 1.346998 0.000000 18 H 2.805482 2.821895 0.000000 19 H 1.071683 2.229841 3.695886 0.000000 20 H 2.223522 1.071705 3.723705 2.828240 0.000000 21 H 3.184045 3.163061 1.824778 4.135487 4.108066 22 O 1.398067 2.259978 2.065250 2.091158 3.317436 23 O 2.289013 1.427535 2.144848 3.348154 2.121701 21 22 23 21 H 0.000000 22 O 2.179390 0.000000 23 O 2.107325 2.359807 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.647024 -1.030977 -0.535912 2 6 0 2.753160 0.305486 -1.095785 3 6 0 2.073871 1.328233 -0.565374 4 6 0 1.191753 1.212497 0.623608 5 6 0 1.077039 -0.211502 1.200215 6 6 0 1.858639 -1.268988 0.518879 7 1 0 3.222673 -1.823069 -1.006578 8 1 0 3.402615 0.441442 -1.956059 9 1 0 2.160369 2.332118 -0.976310 10 1 0 1.588168 1.903643 1.388686 11 1 0 1.403269 -0.203913 2.255594 12 1 0 1.766954 -2.261375 0.949652 13 1 0 -0.095668 -0.480491 1.287415 14 1 0 0.133173 1.652836 0.406384 15 6 0 -1.867940 0.467090 0.868293 16 6 0 -2.893171 -0.049857 -1.059644 17 6 0 -2.268646 -1.161614 -0.625632 18 1 0 -2.607536 0.410715 1.692994 19 1 0 -3.564073 0.161257 -1.868239 20 1 0 -2.263346 -2.179963 -0.959534 21 1 0 -0.963976 1.048938 1.222678 22 8 0 -2.552505 1.051986 -0.269403 23 8 0 -1.399119 -0.870028 0.468331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106348 0.6302022 0.5965695 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5901023873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015691 -0.002906 -0.003271 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.218582667973E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9994 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 0.006216235 0.003484842 -0.000805023 2 6 0.004682614 -0.002312339 -0.002324298 3 6 0.000369799 -0.010021717 0.000741710 4 6 -0.007519979 -0.004315614 0.010162479 5 6 -0.019493893 0.000104585 0.017118767 6 6 0.000878742 0.003500304 0.005393438 7 1 0.001160257 -0.000491335 -0.000736458 8 1 0.001544716 0.000384795 -0.000460269 9 1 -0.000134376 -0.001740685 0.000746134 10 1 -0.004099921 0.001756618 -0.002251241 11 1 -0.004202332 0.000760490 -0.000935276 12 1 0.000141475 0.002150894 0.001278184 13 1 0.013147471 0.008118088 -0.059283953 14 1 0.010918259 0.010064072 -0.018873074 15 6 -0.022676804 0.002462853 -0.003159855 16 6 0.006498399 0.003926767 0.001548790 17 6 0.006696060 0.004835562 -0.004606012 18 1 0.005883649 0.003508218 0.001222413 19 1 -0.002188732 -0.001326665 -0.001956376 20 1 -0.002365516 0.000509864 -0.004330487 21 1 0.007838799 -0.008851997 0.016114146 22 8 -0.002718313 0.001546026 -0.003953967 23 8 -0.000576610 -0.018053626 0.049350231 ------------------------------------------------------------------- Cartesian Forces: Max 0.059283953 RMS 0.011682709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036969850 RMS 0.005059117 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.48D-02 DEPred=-3.07D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 8.4853D-01 1.5253D+00 Trust test= 1.13D+00 RLast= 5.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00686 0.00824 0.01190 0.01363 Eigenvalues --- 0.01592 0.01766 0.01970 0.01998 0.02124 Eigenvalues --- 0.02367 0.02418 0.02656 0.02775 0.03106 Eigenvalues --- 0.03571 0.04079 0.04953 0.05132 0.05551 Eigenvalues --- 0.06803 0.07507 0.07576 0.07964 0.08131 Eigenvalues --- 0.08817 0.09107 0.11265 0.14820 0.15992 Eigenvalues --- 0.15994 0.16000 0.16000 0.16026 0.16759 Eigenvalues --- 0.17623 0.18714 0.20752 0.21673 0.21998 Eigenvalues --- 0.25691 0.29975 0.30285 0.31945 0.32874 Eigenvalues --- 0.33358 0.33750 0.33801 0.34853 0.34965 Eigenvalues --- 0.34968 0.35096 0.35097 0.36149 0.36187 Eigenvalues --- 0.38824 0.38913 0.41701 0.43449 0.48019 Eigenvalues --- 0.54349 0.56843 0.62592 RFO step: Lambda=-1.76435442D-02 EMin= 3.65289912D-03 Quartic linear search produced a step of 0.54945. Iteration 1 RMS(Cart)= 0.09567533 RMS(Int)= 0.00749312 Iteration 2 RMS(Cart)= 0.00948427 RMS(Int)= 0.00170702 Iteration 3 RMS(Cart)= 0.00007457 RMS(Int)= 0.00170567 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00170567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74554 0.00753 -0.02046 0.03996 0.01879 2.76433 R2 2.52883 0.00876 -0.01778 0.02954 0.01135 2.54019 R3 2.05304 0.00094 -0.00304 0.00525 0.00221 2.05525 R4 2.52742 0.00854 -0.01680 0.02859 0.01147 2.53889 R5 2.05307 0.00124 -0.00121 0.00555 0.00434 2.05741 R6 2.80623 0.00807 -0.04046 0.05736 0.01727 2.82350 R7 2.05636 0.00157 -0.00107 0.00693 0.00586 2.06222 R8 2.91129 0.00021 -0.07007 0.03692 -0.03161 2.87968 R9 2.08742 0.00422 0.00230 0.01602 0.01832 2.10573 R10 2.20514 -0.01199 -0.04335 -0.03255 -0.07415 2.13099 R11 2.79871 0.00655 -0.05555 0.05760 0.00231 2.80102 R12 2.08753 0.00388 0.00049 0.01545 0.01593 2.10347 R13 2.27961 -0.02334 -0.06229 -0.07221 -0.13575 2.14386 R14 2.05173 0.00236 -0.00345 0.01120 0.00774 2.05947 R15 3.00081 0.03697 0.11325 0.15981 0.27197 3.27278 R16 2.82498 0.00832 0.04094 0.08078 0.12252 2.94749 R17 2.09607 -0.00288 0.00345 -0.01414 -0.01069 2.08538 R18 2.13906 -0.00514 -0.01185 -0.02137 -0.03247 2.10659 R19 2.74179 -0.00341 -0.00295 -0.00860 -0.01086 2.73093 R20 2.78223 0.00215 0.02464 -0.01007 0.01155 2.79378 R21 2.54546 -0.00167 0.00397 -0.00913 -0.00448 2.54098 R22 2.02519 -0.00143 -0.00460 -0.00299 -0.00759 2.01760 R23 2.64196 0.00354 0.01021 0.00598 0.01888 2.66084 R24 2.02523 -0.00243 -0.00973 -0.00442 -0.01415 2.01108 R25 2.69765 -0.00654 -0.01444 -0.01731 -0.03406 2.66359 A1 2.10643 -0.00003 -0.00333 0.00423 0.00054 2.10697 A2 2.05444 -0.00113 -0.00488 -0.00677 -0.01149 2.04295 A3 2.12229 0.00115 0.00820 0.00251 0.01087 2.13316 A4 2.11005 -0.00027 -0.00513 0.00401 -0.00143 2.10862 A5 2.05321 -0.00099 -0.00368 -0.00665 -0.01028 2.04293 A6 2.11993 0.00126 0.00885 0.00265 0.01156 2.13148 A7 2.16474 -0.00292 -0.01188 -0.00856 -0.01971 2.14503 A8 2.11218 0.00192 0.01404 0.00248 0.01600 2.12819 A9 2.00587 0.00102 -0.00194 0.00656 0.00409 2.00996 A10 1.99977 0.00377 0.01637 0.00849 0.02458 2.02435 A11 1.86776 0.00159 0.02326 0.01722 0.04117 1.90893 A12 1.93951 -0.00490 -0.05247 -0.02330 -0.07610 1.86342 A13 1.92392 -0.00291 -0.02318 0.00068 -0.02368 1.90024 A14 1.92935 -0.00057 0.01249 -0.01491 -0.00257 1.92678 A15 1.79095 0.00295 0.02350 0.01371 0.03917 1.83013 A16 2.03590 -0.00014 0.00468 -0.00813 -0.00427 2.03163 A17 1.90629 -0.00008 -0.00255 0.01237 0.00917 1.91546 A18 1.88131 -0.00038 -0.00371 0.00062 -0.00731 1.87400 A19 1.86353 0.00252 0.02709 0.02438 0.05119 1.91472 A20 1.96826 -0.00225 -0.03648 -0.02994 -0.06613 1.90213 A21 1.79216 0.00052 0.01477 0.00389 0.02054 1.81270 A22 2.14902 -0.00042 -0.00067 -0.00002 -0.00008 2.14893 A23 2.12357 0.00053 0.01105 -0.00469 0.00599 2.12956 A24 2.01037 -0.00010 -0.01025 0.00492 -0.00571 2.00466 A25 2.52418 0.00538 -0.01693 0.04457 0.02751 2.55168 A26 1.99512 0.00703 0.04053 0.04610 0.08864 2.08376 A27 1.90270 0.00506 0.03484 0.05360 0.08972 1.99242 A28 1.86387 0.00299 0.02460 0.01763 0.04179 1.90567 A29 1.94781 -0.00223 -0.00219 -0.02838 -0.02880 1.91901 A30 1.99882 -0.00238 -0.02578 -0.02659 -0.05136 1.94746 A31 1.87296 -0.00079 -0.02392 0.00136 -0.02866 1.84430 A32 1.87899 -0.00288 -0.00592 -0.02032 -0.03030 1.84869 A33 2.34054 0.00341 0.00927 0.01942 0.02857 2.36911 A34 1.93412 -0.00103 0.00663 -0.00866 -0.00189 1.93223 A35 2.00840 -0.00238 -0.01575 -0.01071 -0.02659 1.98181 A36 2.32701 0.00437 0.02567 0.02319 0.05093 2.37794 A37 1.93986 -0.00012 -0.00446 -0.00527 -0.01421 1.92565 A38 2.01511 -0.00425 -0.02162 -0.01748 -0.03679 1.97832 A39 2.24312 0.00946 0.01033 0.06759 0.07842 2.32154 A40 1.81366 0.00114 -0.00399 0.02036 0.01744 1.83110 A41 1.46909 0.00012 0.01959 0.01306 0.03895 1.50804 A42 2.80950 -0.00773 -0.04364 -0.07736 -0.12323 2.68627 A43 1.77188 0.00325 0.00349 0.02800 0.03825 1.81013 D1 0.00799 -0.00030 -0.00359 -0.00578 -0.00932 -0.00132 D2 -3.13481 0.00036 0.00303 0.00722 0.01035 -3.12445 D3 -3.13994 -0.00062 -0.00653 -0.01080 -0.01742 3.12583 D4 0.00044 0.00004 0.00009 0.00220 0.00225 0.00270 D5 -0.02479 -0.00052 -0.00551 -0.00278 -0.00857 -0.03336 D6 3.14097 -0.00095 -0.01070 -0.01346 -0.02456 3.11641 D7 3.12340 -0.00017 -0.00243 0.00247 0.00004 3.12343 D8 0.00597 -0.00060 -0.00763 -0.00821 -0.01595 -0.00998 D9 0.01976 0.00046 0.00461 0.00397 0.00891 0.02868 D10 3.12973 0.00114 0.01175 0.02328 0.03555 -3.11791 D11 -3.12057 -0.00023 -0.00216 -0.00953 -0.01176 -3.13233 D12 -0.01061 0.00045 0.00498 0.00979 0.01488 0.00427 D13 -0.02812 0.00003 0.00222 0.00527 0.00717 -0.02095 D14 2.11033 -0.00006 -0.00040 0.02440 0.02537 2.13570 D15 -2.23050 0.00190 0.01650 0.03854 0.05426 -2.17624 D16 -3.13982 -0.00063 -0.00492 -0.01294 -0.01804 3.12532 D17 -1.00137 -0.00072 -0.00754 0.00619 0.00016 -1.00121 D18 0.94099 0.00124 0.00937 0.02033 0.02904 0.97003 D19 0.01116 -0.00072 -0.00987 -0.01248 -0.02253 -0.01137 D20 2.12518 0.00245 0.02679 0.02392 0.05078 2.17596 D21 -2.22313 0.00282 0.04090 0.03464 0.07541 -2.14771 D22 -2.09658 -0.00324 -0.03465 -0.04141 -0.07597 -2.17254 D23 0.01745 -0.00008 0.00201 -0.00501 -0.00265 0.01479 D24 1.95232 0.00030 0.01612 0.00571 0.02197 1.97430 D25 2.21879 -0.00484 -0.05740 -0.05000 -0.10827 2.11052 D26 -1.95037 -0.00167 -0.02075 -0.01360 -0.03496 -1.98533 D27 -0.01549 -0.00130 -0.00664 -0.00288 -0.01033 -0.02583 D28 2.66738 -0.00177 -0.01437 -0.02965 -0.04140 2.62598 D29 0.42657 -0.00249 -0.00438 -0.01088 -0.01520 0.41137 D30 -1.62483 -0.00045 0.00472 -0.01239 -0.00780 -1.63263 D31 0.01416 0.00103 0.01229 0.01186 0.02436 0.03851 D32 3.13302 0.00144 0.01755 0.02178 0.03944 -3.11072 D33 -2.12230 -0.00075 -0.00767 -0.01798 -0.02689 -2.14919 D34 0.99657 -0.00033 -0.00241 -0.00805 -0.01181 0.98476 D35 2.20545 -0.00170 -0.02436 -0.02182 -0.04538 2.16007 D36 -0.95887 -0.00128 -0.01910 -0.01189 -0.03029 -0.98917 D37 1.28703 -0.00143 -0.01527 -0.01698 -0.03163 1.25540 D38 -0.98554 0.00081 0.01235 0.01655 0.02618 -0.95936 D39 -2.98458 -0.00144 -0.01279 -0.00104 -0.01476 -2.99934 D40 -1.94303 0.00023 -0.00540 0.00218 -0.00024 -1.94328 D41 -0.04665 0.00422 0.03693 0.06359 0.09859 0.05194 D42 -2.05573 0.00034 0.02519 0.01890 0.04825 -2.00748 D43 -2.87199 -0.00603 -0.05164 -0.05793 -0.11028 -2.98227 D44 -0.78552 -0.00012 -0.01138 -0.01421 -0.02581 -0.81133 D45 1.29903 -0.00577 -0.05567 -0.05522 -0.10903 1.19001 D46 -1.73102 0.00097 -0.00594 0.00167 -0.00357 -1.73460 D47 2.44411 -0.00606 -0.05197 -0.06202 -0.11435 2.32976 D48 0.36294 -0.00157 0.00157 -0.03299 -0.03181 0.33113 D49 -1.80389 -0.00601 -0.02757 -0.04545 -0.07025 -1.87414 D50 1.65841 0.00121 0.01153 0.02408 0.03422 1.69264 D51 0.27958 -0.00162 -0.00112 0.00444 0.00426 0.28384 D52 -2.54130 0.00560 0.03798 0.07397 0.10873 -2.43257 D53 2.43934 -0.00665 -0.05256 -0.03868 -0.08714 2.35220 D54 -0.38154 0.00058 -0.01346 0.03085 0.01734 -0.36421 D55 -0.01043 -0.00011 0.00305 -0.00482 -0.00113 -0.01156 D56 3.07444 -0.00030 -0.00933 0.00462 -0.00456 3.06988 D57 -3.13328 -0.00022 -0.00431 -0.00848 -0.01068 3.13922 D58 -0.04842 -0.00041 -0.01669 0.00096 -0.01411 -0.06253 D59 -0.19780 0.00039 0.00622 0.01676 0.02237 -0.17543 D60 2.95865 0.00024 -0.00004 0.01350 0.01451 2.97315 D61 -1.58156 -0.00241 -0.02110 -0.06463 -0.08238 -1.66394 D62 0.26599 -0.00004 0.01718 -0.01642 0.00010 0.26609 D63 1.51434 -0.00229 -0.03011 -0.05565 -0.08198 1.43235 D64 -2.92130 0.00008 0.00818 -0.00744 0.00050 -2.92081 Item Value Threshold Converged? Maximum Force 0.036970 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.360280 0.001800 NO RMS Displacement 0.094475 0.001200 NO Predicted change in Energy=-1.669716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829147 1.292244 -0.858854 2 6 0 0.745356 -0.143968 -1.123659 3 6 0 -0.385937 -0.824775 -0.875188 4 6 0 -1.626951 -0.174690 -0.355862 5 6 0 -1.535238 1.323096 -0.090580 6 6 0 -0.225500 1.961648 -0.362351 7 1 0 1.778792 1.779260 -1.068253 8 1 0 1.640074 -0.629232 -1.510109 9 1 0 -0.461770 -1.900037 -1.045337 10 1 0 -2.467303 -0.364847 -1.062493 11 1 0 -2.335660 1.854331 -0.652828 12 1 0 -0.179174 3.026606 -0.135563 13 1 0 -1.809443 1.491847 0.997255 14 1 0 -1.911879 -0.724058 0.586824 15 6 0 -2.396378 0.310408 2.764645 16 6 0 -0.677667 -0.285803 4.109659 17 6 0 -0.416145 0.957771 3.670164 18 1 0 -3.232814 0.720769 3.356060 19 1 0 -0.231643 -0.959840 4.807261 20 1 0 0.315900 1.704644 3.867259 21 1 0 -2.667862 0.038278 1.718256 22 8 0 -1.818813 -0.809443 3.472314 23 8 0 -1.319115 1.316296 2.648974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462821 0.000000 3 C 2.440996 1.343525 0.000000 4 C 2.904706 2.493652 1.494130 0.000000 5 C 2.486265 2.901833 2.559267 1.523860 0.000000 6 C 1.344209 2.440445 2.837762 2.555005 1.482236 7 H 1.087592 2.184002 3.391802 3.990553 3.485215 8 H 2.184904 1.088735 2.132154 3.494617 3.988640 9 H 3.448464 2.132386 1.091280 2.193136 3.528807 10 H 3.695133 3.220824 2.139790 1.114306 2.159285 11 H 3.220931 3.702369 3.320914 2.169650 1.113108 12 H 2.132575 3.447264 3.927204 3.520353 2.177815 13 H 3.232204 3.701508 3.301386 2.154432 1.134482 14 H 3.697118 3.212966 2.115684 1.127672 2.188966 15 C 4.949522 5.019548 4.310325 3.250370 3.149509 16 C 5.426495 5.425194 5.022380 4.566659 4.578864 17 C 4.708995 5.054072 4.882479 4.354011 3.940688 18 H 5.881464 6.053221 5.328871 4.142344 3.888944 19 H 6.188862 6.065969 5.686147 5.405662 5.558777 20 H 4.771755 5.339574 5.420455 5.014113 4.385975 21 H 4.521394 4.445195 3.560617 2.330412 2.491081 22 O 5.494342 5.304789 4.577569 3.885184 4.162013 23 O 4.113450 4.541715 4.227851 3.368508 2.748074 6 7 8 9 10 6 C 0.000000 7 H 2.132779 0.000000 8 H 3.392694 2.452614 0.000000 9 H 3.928729 4.307885 2.499741 0.000000 10 H 3.305823 4.756737 4.140145 2.525720 0.000000 11 H 2.132761 4.136052 4.765446 4.214357 2.260510 12 H 1.089823 2.501882 4.308619 5.017904 4.194841 13 H 2.139653 4.150224 4.762879 4.182497 2.850027 14 H 3.310260 4.756777 4.125831 2.479857 1.777013 15 C 4.149387 5.854971 5.953940 4.810898 3.886900 16 C 5.025372 6.091753 6.088650 5.406140 5.473592 17 C 4.159962 5.286321 5.794984 5.514082 5.324905 18 H 4.940678 6.768393 7.017630 5.824054 4.613912 19 H 5.938014 6.787207 6.597105 5.932102 6.309216 20 H 4.271857 5.148291 6.009701 6.142646 6.027559 21 H 3.740777 5.528868 5.424594 4.032537 2.816967 22 O 4.992218 6.345147 6.068023 4.841500 4.602465 23 O 3.268111 4.860982 5.462587 4.972703 4.233151 11 12 13 14 15 11 H 0.000000 12 H 2.508430 0.000000 13 H 1.769483 2.509290 0.000000 14 H 2.892129 4.194232 2.255921 0.000000 15 C 3.750534 4.550267 2.205439 2.459221 0.000000 16 C 5.478174 5.407630 3.758726 3.758419 2.262410 17 C 4.814209 4.338178 3.061202 3.817428 2.271644 18 H 4.261576 5.180061 2.860858 3.391322 1.103536 19 H 6.492997 6.350276 4.797538 4.548722 3.236030 20 H 5.242553 4.244439 3.577610 4.650037 3.242854 21 H 3.005070 4.308169 1.835645 1.559746 1.114759 22 O 4.937572 5.515475 3.379637 2.888253 1.445145 23 O 3.496390 3.460964 1.731882 2.960891 1.478407 16 17 18 19 20 16 C 0.000000 17 C 1.344629 0.000000 18 H 2.847784 2.844021 0.000000 19 H 1.067666 2.237021 3.733290 0.000000 20 H 2.237814 1.064216 3.717890 2.878000 0.000000 21 H 3.128052 3.118596 1.862086 4.058737 4.037057 22 O 1.408056 2.264877 2.086735 2.079377 3.321689 23 O 2.260924 1.409512 2.125292 3.319878 2.075646 21 22 23 21 H 0.000000 22 O 2.125143 0.000000 23 O 2.078145 2.333743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.543404 -1.080669 -0.518071 2 6 0 2.648204 0.224615 -1.170064 3 6 0 2.027066 1.300907 -0.659334 4 6 0 1.230608 1.254901 0.603981 5 6 0 1.132934 -0.106043 1.282539 6 6 0 1.824003 -1.230240 0.607535 7 1 0 3.058320 -1.913141 -0.992107 8 1 0 3.232471 0.274399 -2.087396 9 1 0 2.074951 2.278315 -1.142316 10 1 0 1.646439 1.990754 1.330122 11 1 0 1.484655 -0.027312 2.335678 12 1 0 1.712716 -2.197129 1.097897 13 1 0 0.030956 -0.356621 1.382061 14 1 0 0.202156 1.644375 0.354498 15 6 0 -1.925449 0.526734 0.875977 16 6 0 -2.765165 -0.129820 -1.119597 17 6 0 -2.163629 -1.203072 -0.577091 18 1 0 -2.694898 0.464609 1.664571 19 1 0 -3.360260 0.056571 -1.986217 20 1 0 -2.076676 -2.237003 -0.813695 21 1 0 -1.028921 1.125513 1.159505 22 8 0 -2.530685 1.019293 -0.340379 23 8 0 -1.418535 -0.825193 0.558147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9270161 0.6461428 0.6194287 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.0361156706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 0.031153 -0.000523 -0.000489 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.406556897494E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 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 -0.000729797 0.000627087 0.000924109 2 6 -0.000888774 -0.000916509 0.000947636 3 6 0.004508355 -0.000667269 -0.004304073 4 6 -0.004171751 -0.013026143 -0.004491954 5 6 -0.011402548 0.006014279 0.003758368 6 6 0.008579916 0.003053613 -0.004243131 7 1 -0.000394469 -0.000287537 0.000213774 8 1 -0.000624730 0.000460441 0.000243674 9 1 0.000111727 0.001597511 0.000041935 10 1 0.002091577 -0.001133540 -0.000222232 11 1 0.002109992 0.000066978 -0.000941512 12 1 0.000702106 -0.000099552 -0.000251450 13 1 0.002777656 0.008073118 -0.018986511 14 1 0.000182168 0.002753869 -0.003290025 15 6 -0.004796101 0.006702205 -0.004273180 16 6 0.001609578 -0.000796072 0.002220920 17 6 0.003385333 0.000185331 -0.004819663 18 1 0.003437801 0.000255201 0.000080636 19 1 -0.000657958 -0.001193135 -0.000289063 20 1 0.002030001 0.001052719 -0.000576066 21 1 0.001477525 -0.006261289 0.008318662 22 8 -0.000277558 0.000291301 0.002815908 23 8 -0.009060049 -0.006752606 0.027123238 ------------------------------------------------------------------- Cartesian Forces: Max 0.027123238 RMS 0.005555462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020946136 RMS 0.002822095 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.88D-02 DEPred=-1.67D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.4270D+00 1.7203D+00 Trust test= 1.13D+00 RLast= 5.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00624 0.00816 0.01186 0.01361 Eigenvalues --- 0.01601 0.01711 0.01955 0.02011 0.02112 Eigenvalues --- 0.02381 0.02416 0.02640 0.02797 0.03308 Eigenvalues --- 0.03746 0.04296 0.04679 0.05070 0.05688 Eigenvalues --- 0.06040 0.06972 0.07441 0.07769 0.08204 Eigenvalues --- 0.08837 0.09263 0.11553 0.14077 0.15994 Eigenvalues --- 0.15997 0.16000 0.16003 0.16041 0.16383 Eigenvalues --- 0.17296 0.18577 0.20860 0.21647 0.21996 Eigenvalues --- 0.26572 0.29913 0.30306 0.32365 0.33045 Eigenvalues --- 0.33530 0.33752 0.33868 0.34958 0.34970 Eigenvalues --- 0.35079 0.35097 0.35203 0.36185 0.36244 Eigenvalues --- 0.38783 0.39253 0.42719 0.44131 0.48646 Eigenvalues --- 0.54356 0.56984 0.62340 RFO step: Lambda=-7.10688330D-03 EMin= 3.62272363D-03 Quartic linear search produced a step of 0.49636. Iteration 1 RMS(Cart)= 0.04384561 RMS(Int)= 0.00432460 Iteration 2 RMS(Cart)= 0.00545275 RMS(Int)= 0.00187569 Iteration 3 RMS(Cart)= 0.00007194 RMS(Int)= 0.00187543 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00187543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76433 0.00033 0.00933 -0.01372 -0.00449 2.75984 R2 2.54019 -0.00161 0.00564 -0.01516 -0.00969 2.53049 R3 2.05525 -0.00051 0.00110 -0.00390 -0.00280 2.05245 R4 2.53889 -0.00125 0.00570 -0.01432 -0.00855 2.53034 R5 2.05741 -0.00081 0.00215 -0.00485 -0.00269 2.05472 R6 2.82350 0.00362 0.00857 -0.00176 0.00698 2.83048 R7 2.06222 -0.00159 0.00291 -0.00805 -0.00515 2.05707 R8 2.87968 0.01087 -0.01569 0.04439 0.02977 2.90945 R9 2.10573 -0.00124 0.00909 -0.00898 0.00011 2.10584 R10 2.13099 0.00392 -0.03680 0.01046 -0.02423 2.10676 R11 2.80102 0.00877 0.00115 0.01835 0.01942 2.82044 R12 2.10347 -0.00101 0.00791 -0.00836 -0.00045 2.10302 R13 2.14386 0.00227 -0.06738 0.00727 -0.06166 2.08220 R14 2.05947 -0.00012 0.00384 -0.00370 0.00015 2.05961 R15 3.27278 0.02095 0.13500 0.10090 0.23487 3.50765 R16 2.94749 0.00744 0.06081 0.05445 0.11664 3.06413 R17 2.08538 -0.00247 -0.00531 -0.00730 -0.01261 2.07277 R18 2.10659 0.00137 -0.01611 -0.00503 -0.02052 2.08606 R19 2.73093 0.00196 -0.00539 0.00620 0.00097 2.73190 R20 2.79378 -0.00157 0.00573 -0.01300 -0.01191 2.78187 R21 2.54098 0.00131 -0.00222 0.00305 0.00235 2.54333 R22 2.01760 0.00029 -0.00377 0.00137 -0.00240 2.01520 R23 2.66084 -0.00043 0.00937 -0.00254 0.00985 2.67069 R24 2.01108 0.00203 -0.00702 0.00753 0.00051 2.01158 R25 2.66359 0.00158 -0.01691 0.00352 -0.01541 2.64818 A1 2.10697 0.00146 0.00027 0.00470 0.00483 2.11181 A2 2.04295 -0.00077 -0.00570 -0.00140 -0.00705 2.03590 A3 2.13316 -0.00069 0.00540 -0.00316 0.00229 2.13545 A4 2.10862 0.00207 -0.00071 0.00744 0.00683 2.11545 A5 2.04293 -0.00115 -0.00510 -0.00331 -0.00852 2.03442 A6 2.13148 -0.00093 0.00574 -0.00390 0.00174 2.13322 A7 2.14503 0.00073 -0.00978 0.00814 -0.00134 2.14369 A8 2.12819 -0.00043 0.00794 -0.00400 0.00364 2.13183 A9 2.00996 -0.00030 0.00203 -0.00411 -0.00238 2.00758 A10 2.02435 -0.00177 0.01220 -0.01167 -0.00036 2.02400 A11 1.90893 -0.00095 0.02044 -0.02318 -0.00283 1.90610 A12 1.86342 0.00262 -0.03777 0.02407 -0.01313 1.85028 A13 1.90024 0.00167 -0.01175 0.01370 0.00241 1.90265 A14 1.92678 -0.00221 -0.00128 -0.00877 -0.01116 1.91562 A15 1.83013 0.00088 0.01944 0.00746 0.02773 1.85786 A16 2.03163 -0.00211 -0.00212 -0.00973 -0.01155 2.02008 A17 1.91546 0.00155 0.00455 -0.00067 0.00403 1.91949 A18 1.87400 -0.00203 -0.00363 0.01105 0.00287 1.87687 A19 1.91472 -0.00077 0.02541 -0.02489 0.00004 1.91476 A20 1.90213 0.00336 -0.03282 0.01425 -0.01710 1.88503 A21 1.81270 0.00028 0.01019 0.01394 0.02542 1.83812 A22 2.14893 -0.00039 -0.00004 0.00211 0.00193 2.15087 A23 2.12956 -0.00057 0.00297 -0.00567 -0.00270 2.12687 A24 2.00466 0.00096 -0.00283 0.00361 0.00077 2.00543 A25 2.55168 0.00456 0.01365 0.05675 0.06897 2.62065 A26 2.08376 0.00529 0.04400 0.03078 0.07389 2.15765 A27 1.99242 0.00208 0.04453 0.01173 0.05779 2.05021 A28 1.90567 -0.00024 0.02074 -0.01426 0.00540 1.91107 A29 1.91901 -0.00141 -0.01430 -0.01875 -0.03071 1.88830 A30 1.94746 -0.00148 -0.02549 -0.00302 -0.02444 1.92301 A31 1.84430 0.00123 -0.01423 0.01664 -0.00468 1.83962 A32 1.84869 -0.00036 -0.01504 0.00800 -0.01029 1.83840 A33 2.36911 0.00222 0.01418 0.01035 0.02451 2.39362 A34 1.93223 -0.00174 -0.00094 -0.00360 -0.00456 1.92767 A35 1.98181 -0.00048 -0.01320 -0.00686 -0.02008 1.96173 A36 2.37794 -0.00025 0.02528 -0.00285 0.02462 2.40256 A37 1.92565 0.00096 -0.00705 0.00641 -0.00534 1.92031 A38 1.97832 -0.00068 -0.01826 -0.00265 -0.01857 1.95975 A39 2.32154 0.00545 0.03892 0.07513 0.11302 2.43456 A40 1.83110 0.00176 0.00866 0.00874 0.01630 1.84740 A41 1.50804 0.00167 0.01933 0.01667 0.03827 1.54632 A42 2.68627 -0.00511 -0.06117 -0.07093 -0.13212 2.55416 A43 1.81013 0.00043 0.01899 0.01016 0.03408 1.84421 D1 -0.00132 -0.00011 -0.00462 -0.00187 -0.00648 -0.00780 D2 -3.12445 0.00013 0.00514 -0.01575 -0.01030 -3.13476 D3 3.12583 -0.00025 -0.00865 0.00934 0.00032 3.12615 D4 0.00270 -0.00001 0.00112 -0.00454 -0.00350 -0.00081 D5 -0.03336 -0.00008 -0.00426 0.02073 0.01586 -0.01751 D6 3.11641 -0.00026 -0.01219 0.01317 0.00032 3.11673 D7 3.12343 0.00008 0.00002 0.00891 0.00874 3.13217 D8 -0.00998 -0.00011 -0.00792 0.00135 -0.00680 -0.01678 D9 0.02868 0.00019 0.00442 -0.01945 -0.01453 0.01415 D10 -3.11791 0.00053 0.01765 -0.01291 0.00529 -3.11261 D11 -3.13233 -0.00007 -0.00583 -0.00484 -0.01059 3.14027 D12 0.00427 0.00028 0.00739 0.00170 0.00923 0.01351 D13 -0.02095 0.00001 0.00356 0.02135 0.02445 0.00350 D14 2.13570 0.00014 0.01259 0.01202 0.02511 2.16081 D15 -2.17624 0.00205 0.02693 0.02191 0.04925 -2.12699 D16 3.12532 -0.00032 -0.00895 0.01522 0.00591 3.13124 D17 -1.00121 -0.00018 0.00008 0.00589 0.00657 -0.99464 D18 0.97003 0.00173 0.01442 0.01578 0.03071 1.00074 D19 -0.01137 -0.00012 -0.01118 -0.00293 -0.01425 -0.02562 D20 2.17596 -0.00150 0.02521 -0.04528 -0.01984 2.15612 D21 -2.14771 -0.00147 0.03743 -0.02362 0.01352 -2.13420 D22 -2.17254 0.00110 -0.03771 0.02545 -0.01218 -2.18472 D23 0.01479 -0.00028 -0.00132 -0.01689 -0.01777 -0.00298 D24 1.97430 -0.00025 0.01091 0.00477 0.01559 1.98989 D25 2.11052 0.00030 -0.05374 0.01356 -0.04065 2.06987 D26 -1.98533 -0.00108 -0.01735 -0.02879 -0.04624 -2.03158 D27 -0.02583 -0.00105 -0.00513 -0.00713 -0.01288 -0.03871 D28 2.62598 -0.00200 -0.02055 -0.00954 -0.02814 2.59783 D29 0.41137 -0.00014 -0.00755 -0.00581 -0.01180 0.39957 D30 -1.63263 -0.00151 -0.00387 -0.02172 -0.02446 -1.65709 D31 0.03851 0.00013 0.01209 -0.01765 -0.00492 0.03359 D32 -3.11072 0.00030 0.01958 -0.01062 0.00961 -3.10111 D33 -2.14919 0.00034 -0.01335 0.01244 -0.00139 -2.15057 D34 0.98476 0.00051 -0.00586 0.01946 0.01314 0.99790 D35 2.16007 -0.00138 -0.02252 0.00138 -0.02230 2.13777 D36 -0.98917 -0.00121 -0.01504 0.00841 -0.00777 -0.99694 D37 1.25540 -0.00143 -0.01570 -0.02439 -0.04008 1.21533 D38 -0.95936 0.00036 0.01299 -0.02891 -0.01685 -0.97621 D39 -2.99934 -0.00042 -0.00733 -0.01385 -0.02190 -3.02124 D40 -1.94328 0.00249 -0.00012 0.05992 0.06542 -1.87786 D41 0.05194 0.00286 0.04893 0.06091 0.10839 0.16033 D42 -2.00748 0.00069 0.02395 0.03719 0.06849 -1.93899 D43 -2.98227 -0.00174 -0.05474 -0.02798 -0.08404 -3.06631 D44 -0.81133 -0.00163 -0.01281 -0.04044 -0.05086 -0.86219 D45 1.19001 -0.00208 -0.05412 -0.02308 -0.07701 1.11300 D46 -1.73460 0.00009 -0.00177 -0.02999 -0.03100 -1.76560 D47 2.32976 -0.00136 -0.05676 -0.03222 -0.09245 2.23731 D48 0.33113 -0.00189 -0.01579 -0.05494 -0.06980 0.26134 D49 -1.87414 -0.00319 -0.03487 -0.01641 -0.04843 -1.92257 D50 1.69264 0.00151 0.01699 0.05011 0.06607 1.75871 D51 0.28384 -0.00071 0.00211 -0.00268 0.00059 0.28443 D52 -2.43257 0.00398 0.05397 0.06383 0.11509 -2.31748 D53 2.35220 -0.00198 -0.04325 0.00559 -0.03405 2.31815 D54 -0.36421 0.00271 0.00860 0.07210 0.08046 -0.28375 D55 -0.01156 -0.00016 -0.00056 -0.00719 -0.00761 -0.01917 D56 3.06988 0.00057 -0.00226 0.01417 0.01190 3.08178 D57 3.13922 0.00001 -0.00530 0.00846 0.00540 -3.13857 D58 -0.06253 0.00075 -0.00700 0.02982 0.02491 -0.03762 D59 -0.17543 0.00094 0.01110 0.01860 0.02847 -0.14697 D60 2.97315 0.00106 0.00720 0.03042 0.03780 3.01095 D61 -1.66394 -0.00168 -0.04089 -0.05371 -0.08890 -1.75284 D62 0.26609 -0.00180 0.00005 -0.06190 -0.06342 0.20267 D63 1.43235 -0.00113 -0.04069 -0.03771 -0.07319 1.35917 D64 -2.92081 -0.00124 0.00025 -0.04591 -0.04770 -2.96851 Item Value Threshold Converged? Maximum Force 0.020946 0.000450 NO RMS Force 0.002822 0.000300 NO Maximum Displacement 0.161876 0.001800 NO RMS Displacement 0.046352 0.001200 NO Predicted change in Energy=-6.384214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842060 1.278841 -0.844229 2 6 0 0.745141 -0.150295 -1.128975 3 6 0 -0.393232 -0.823664 -0.920168 4 6 0 -1.639235 -0.171792 -0.404398 5 6 0 -1.543794 1.339473 -0.126226 6 6 0 -0.209565 1.961069 -0.373290 7 1 0 1.804552 1.747767 -1.026863 8 1 0 1.644539 -0.633724 -1.502638 9 1 0 -0.474806 -1.893828 -1.101961 10 1 0 -2.473233 -0.357304 -1.119829 11 1 0 -2.323827 1.882638 -0.705018 12 1 0 -0.146517 3.022612 -0.134470 13 1 0 -1.803080 1.499173 0.932713 14 1 0 -1.902820 -0.711901 0.534586 15 6 0 -2.435850 0.288520 2.833395 16 6 0 -0.650421 -0.272060 4.137668 17 6 0 -0.421533 0.973169 3.681175 18 1 0 -3.266951 0.694549 3.422903 19 1 0 -0.178971 -0.960019 4.802234 20 1 0 0.302411 1.741205 3.819563 21 1 0 -2.649064 -0.013063 1.793117 22 8 0 -1.822126 -0.804397 3.553672 23 8 0 -1.393702 1.323536 2.734635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460446 0.000000 3 C 2.439722 1.338999 0.000000 4 C 2.907683 2.492132 1.497825 0.000000 5 C 2.492289 2.909319 2.575519 1.539614 0.000000 6 C 1.339080 2.437290 2.843861 2.567883 1.492511 7 H 1.086111 2.176102 3.384361 3.991471 3.491314 8 H 2.176094 1.087311 2.127877 3.493235 3.994181 9 H 3.444764 2.128123 1.088556 2.192691 3.542461 10 H 3.707304 3.225038 2.140972 1.114365 2.174893 11 H 3.225957 3.705553 3.331300 2.186258 1.112871 12 H 2.126447 3.442591 3.933450 3.536281 2.187557 13 H 3.194187 3.669432 3.288831 2.146354 1.101855 14 H 3.660404 3.177190 2.099442 1.114848 2.184881 15 C 5.024972 5.100160 4.415707 3.365975 3.264908 16 C 5.426978 5.449766 5.094322 4.649534 4.644991 17 C 4.708437 5.075514 4.939814 4.414254 3.986220 18 H 5.952628 6.126193 5.424527 4.248322 3.997688 19 H 6.159346 6.057134 5.728034 5.464676 5.607149 20 H 4.717622 5.316184 5.433923 5.027067 4.374827 21 H 4.562078 4.480857 3.620465 2.423638 2.595159 22 O 5.547910 5.380139 4.696525 4.012475 4.267938 23 O 4.220059 4.655568 4.355341 3.485660 2.864840 6 7 8 9 10 6 C 0.000000 7 H 2.128221 0.000000 8 H 3.383206 2.433818 0.000000 9 H 3.932117 4.296781 2.498005 0.000000 10 H 3.325112 4.768587 4.144756 2.520900 0.000000 11 H 2.141565 4.143102 4.766153 4.223523 2.282922 12 H 1.089900 2.495650 4.295179 5.021473 4.219997 13 H 2.111463 4.112997 4.729298 4.173327 2.847550 14 H 3.291826 4.715157 4.091473 2.472744 1.785553 15 C 4.246951 5.917094 6.025055 4.908702 4.005804 16 C 5.052718 6.064567 6.100057 5.487684 5.565176 17 C 4.178464 5.265081 5.807123 5.576818 5.387882 18 H 5.036145 6.828604 7.081525 5.913557 4.729989 19 H 5.943041 6.726429 6.571383 5.984900 6.379477 20 H 4.229714 5.073886 5.980587 6.167571 6.041981 21 H 3.813354 5.557653 5.448142 4.079969 2.938481 22 O 5.066477 6.375550 6.132958 4.967599 4.739773 23 O 3.386418 4.955570 5.569225 5.090704 4.341372 11 12 13 14 15 11 H 0.000000 12 H 2.523043 0.000000 13 H 1.760791 2.490772 0.000000 14 H 2.906114 4.180768 2.248844 0.000000 15 C 3.882542 4.639453 2.340656 2.563100 0.000000 16 C 5.558293 5.418482 3.838961 3.839812 2.281037 17 C 4.866677 4.339930 3.120800 3.864543 2.290185 18 H 4.397814 5.273697 2.998564 3.490176 1.096863 19 H 6.558272 6.342984 4.864005 4.609342 3.244792 20 H 5.233447 4.180660 3.581281 4.655303 3.252828 21 H 3.152799 4.381056 1.934643 1.621466 1.103898 22 O 5.060465 5.572796 3.489445 3.021580 1.445657 23 O 3.606791 3.560069 1.856169 3.040135 1.472102 16 17 18 19 20 16 C 0.000000 17 C 1.345872 0.000000 18 H 2.879488 2.870669 0.000000 19 H 1.066396 2.247849 3.765072 0.000000 20 H 2.249959 1.064483 3.740745 2.914443 0.000000 21 H 3.091694 3.082095 1.881144 4.006603 3.986871 22 O 1.413267 2.266641 2.086016 2.069561 3.326326 23 O 2.250976 1.401359 2.092462 3.311368 2.056287 21 22 23 21 H 0.000000 22 O 2.099903 0.000000 23 O 2.061283 2.320015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.540584 -1.113342 -0.498876 2 6 0 2.669646 0.171498 -1.181103 3 6 0 2.090723 1.276542 -0.694640 4 6 0 1.294707 1.284797 0.574127 5 6 0 1.178119 -0.064943 1.305577 6 6 0 1.845364 -1.222474 0.640375 7 1 0 3.027786 -1.964146 -0.966214 8 1 0 3.244498 0.176394 -2.104015 9 1 0 2.154781 2.236271 -1.204318 10 1 0 1.724634 2.039894 1.271838 11 1 0 1.551701 0.034587 2.349135 12 1 0 1.720862 -2.178314 1.149052 13 1 0 0.105704 -0.299082 1.401431 14 1 0 0.279221 1.652571 0.297691 15 6 0 -1.987641 0.593809 0.854325 16 6 0 -2.768124 -0.187719 -1.141468 17 6 0 -2.166475 -1.223499 -0.527831 18 1 0 -2.755329 0.567085 1.637301 19 1 0 -3.323453 -0.025196 -2.037234 20 1 0 -2.029883 -2.265791 -0.695447 21 1 0 -1.079487 1.189510 1.051774 22 8 0 -2.588147 0.999698 -0.396503 23 8 0 -1.512160 -0.781172 0.629763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000740 0.6265825 0.6028153 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0737421647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.019870 0.000616 0.002389 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.487067774293E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9987 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 0.002476668 -0.000547391 -0.001092336 2 6 0.003165212 -0.000389338 -0.000641446 3 6 -0.000875076 -0.000418739 -0.001921935 4 6 -0.001021982 -0.003671667 -0.005942646 5 6 -0.002291577 -0.001455219 -0.007824400 6 6 0.000290173 0.003793990 -0.001424638 7 1 0.000668404 0.000650098 0.000161607 8 1 0.000272725 -0.000566191 -0.000269180 9 1 -0.000184221 0.000251312 -0.000647938 10 1 0.002183976 -0.000471438 0.001321451 11 1 0.002439920 -0.000943831 -0.000547065 12 1 -0.000214251 -0.000085091 -0.000372724 13 1 -0.001464495 0.006983087 0.000600895 14 1 -0.003198253 0.000920954 0.001392568 15 6 0.004294103 0.005948155 -0.001341426 16 6 -0.001124662 -0.000650173 -0.000785213 17 6 0.000747862 -0.003833694 -0.001750115 18 1 -0.001151876 -0.000880573 -0.000091884 19 1 0.000370569 -0.000293913 0.000336752 20 1 0.002728285 0.000219552 0.000541168 21 1 -0.001802578 -0.005214087 0.002703876 22 8 0.001575407 -0.000900322 0.005215664 23 8 -0.007884333 0.001554518 0.012378966 ------------------------------------------------------------------- Cartesian Forces: Max 0.012378966 RMS 0.002974669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012764005 RMS 0.002195254 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.05D-03 DEPred=-6.38D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 2.4000D+00 1.4858D+00 Trust test= 1.26D+00 RLast= 4.95D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00549 0.00742 0.01186 0.01341 Eigenvalues --- 0.01555 0.01608 0.01820 0.02006 0.02021 Eigenvalues --- 0.02274 0.02391 0.02541 0.02811 0.03105 Eigenvalues --- 0.03930 0.04193 0.04540 0.05258 0.05371 Eigenvalues --- 0.05995 0.07044 0.07465 0.07723 0.08192 Eigenvalues --- 0.08887 0.09267 0.11588 0.14023 0.15997 Eigenvalues --- 0.15999 0.16001 0.16006 0.16045 0.16277 Eigenvalues --- 0.17335 0.18600 0.20822 0.21730 0.22002 Eigenvalues --- 0.26572 0.30036 0.30437 0.32770 0.32940 Eigenvalues --- 0.33549 0.33751 0.34095 0.34969 0.34989 Eigenvalues --- 0.35097 0.35127 0.35244 0.36186 0.36203 Eigenvalues --- 0.38812 0.39879 0.41926 0.43928 0.48382 Eigenvalues --- 0.54393 0.56928 0.62796 RFO step: Lambda=-4.19895256D-03 EMin= 3.60361870D-03 Quartic linear search produced a step of 0.77749. Iteration 1 RMS(Cart)= 0.06625233 RMS(Int)= 0.00530792 Iteration 2 RMS(Cart)= 0.00615614 RMS(Int)= 0.00258686 Iteration 3 RMS(Cart)= 0.00015855 RMS(Int)= 0.00258635 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00258635 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00258635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75984 0.00191 -0.00349 0.00876 0.00575 2.76560 R2 2.53049 0.00376 -0.00754 0.01149 0.00412 2.53461 R3 2.05245 0.00085 -0.00218 0.00462 0.00244 2.05489 R4 2.53034 0.00354 -0.00665 0.01039 0.00407 2.53441 R5 2.05472 0.00057 -0.00209 0.00403 0.00194 2.05666 R6 2.83048 0.00280 0.00543 0.00455 0.00986 2.84034 R7 2.05707 -0.00013 -0.00400 0.00215 -0.00185 2.05522 R8 2.90945 0.00367 0.02315 -0.01293 0.01109 2.92054 R9 2.10584 -0.00240 0.00009 -0.00946 -0.00937 2.09647 R10 2.10676 0.00715 -0.01884 0.01423 -0.00221 2.10455 R11 2.82044 0.00412 0.01510 -0.00047 0.01433 2.83477 R12 2.10302 -0.00189 -0.00035 -0.00767 -0.00802 2.09500 R13 2.08220 0.01276 -0.04794 0.04020 -0.00935 2.07286 R14 2.05961 -0.00018 0.00011 -0.00077 -0.00066 2.05895 R15 3.50765 0.01118 0.18261 0.05146 0.23267 3.74032 R16 3.06413 0.00455 0.09068 0.02340 0.11547 3.17960 R17 2.07277 0.00050 -0.00980 0.00609 -0.00372 2.06905 R18 2.08606 0.00410 -0.01596 0.00612 -0.00908 2.07698 R19 2.73190 0.00353 0.00075 0.00869 0.00915 2.74104 R20 2.78187 -0.00084 -0.00926 -0.00390 -0.01883 2.76304 R21 2.54333 -0.00022 0.00183 -0.00426 -0.00015 2.54318 R22 2.01520 0.00056 -0.00187 0.00160 -0.00027 2.01493 R23 2.67069 -0.00257 0.00766 -0.01051 0.00042 2.67111 R24 2.01158 0.00208 0.00039 0.00517 0.00556 2.01715 R25 2.64818 0.00377 -0.01198 0.00849 -0.00518 2.64301 A1 2.11181 -0.00033 0.00376 -0.00432 -0.00051 2.11130 A2 2.03590 0.00055 -0.00548 0.00555 -0.00001 2.03589 A3 2.13545 -0.00022 0.00178 -0.00117 0.00053 2.13598 A4 2.11545 -0.00040 0.00531 -0.00716 -0.00167 2.11378 A5 2.03442 0.00058 -0.00662 0.00734 0.00056 2.03498 A6 2.13322 -0.00018 0.00135 0.00001 0.00120 2.13443 A7 2.14369 0.00146 -0.00104 0.00618 0.00471 2.14840 A8 2.13183 -0.00074 0.00283 -0.00218 0.00080 2.13263 A9 2.00758 -0.00071 -0.00185 -0.00385 -0.00553 2.00205 A10 2.02400 -0.00108 -0.00028 -0.00169 -0.00249 2.02150 A11 1.90610 -0.00089 -0.00220 -0.00657 -0.00937 1.89674 A12 1.85028 0.00242 -0.01021 0.02652 0.01817 1.86845 A13 1.90265 0.00101 0.00188 -0.00688 -0.00381 1.89884 A14 1.91562 -0.00133 -0.00868 -0.00140 -0.01331 1.90231 A15 1.85786 -0.00006 0.02156 -0.01017 0.01256 1.87042 A16 2.02008 0.00006 -0.00898 0.00409 -0.00422 2.01586 A17 1.91949 0.00034 0.00314 -0.01588 -0.01190 1.90760 A18 1.87687 -0.00189 0.00223 0.01063 0.00652 1.88339 A19 1.91476 -0.00139 0.00003 -0.01628 -0.01729 1.89746 A20 1.88503 0.00267 -0.01330 0.01433 0.00494 1.88997 A21 1.83812 0.00028 0.01976 0.00467 0.02559 1.86371 A22 2.15087 0.00029 0.00150 0.00297 0.00375 2.15462 A23 2.12687 -0.00004 -0.00210 0.00361 0.00183 2.12869 A24 2.00543 -0.00025 0.00060 -0.00652 -0.00559 1.99984 A25 2.62065 0.00222 0.05362 0.03802 0.08823 2.70888 A26 2.15765 0.00470 0.05745 0.02654 0.07739 2.23504 A27 2.05021 -0.00048 0.04493 -0.02161 0.02493 2.07514 A28 1.91107 -0.00111 0.00420 -0.01677 -0.01314 1.89793 A29 1.88830 0.00065 -0.02388 0.00844 -0.01214 1.87616 A30 1.92301 0.00040 -0.01901 0.00075 -0.01130 1.91171 A31 1.83962 0.00023 -0.00364 0.01786 0.00514 1.84476 A32 1.83840 0.00049 -0.00800 0.01755 0.00558 1.84398 A33 2.39362 -0.00003 0.01905 -0.00516 0.01422 2.40784 A34 1.92767 -0.00019 -0.00355 0.00353 -0.00087 1.92680 A35 1.96173 0.00022 -0.01561 0.00157 -0.01369 1.94803 A36 2.40256 -0.00221 0.01914 -0.01742 0.00424 2.40680 A37 1.92031 0.00133 -0.00415 0.01210 0.00259 1.92290 A38 1.95975 0.00089 -0.01444 0.00543 -0.00642 1.95333 A39 2.43456 0.00296 0.08787 0.04969 0.13313 2.56768 A40 1.84740 0.00062 0.01267 -0.00154 0.00713 1.85452 A41 1.54632 0.00170 0.02976 0.00874 0.03328 1.57960 A42 2.55416 -0.00259 -0.10272 -0.04919 -0.14863 2.40553 A43 1.84421 -0.00165 0.02650 -0.00881 0.01848 1.86269 D1 -0.00780 -0.00002 -0.00504 -0.00243 -0.00750 -0.01530 D2 -3.13476 -0.00011 -0.00801 -0.01611 -0.02344 3.12499 D3 3.12615 0.00001 0.00025 0.00646 0.00590 3.13205 D4 -0.00081 -0.00009 -0.00272 -0.00722 -0.01005 -0.01085 D5 -0.01751 0.00011 0.01233 0.00979 0.02090 0.00339 D6 3.11673 0.00022 0.00025 0.02036 0.01938 3.13611 D7 3.13217 0.00009 0.00679 0.00036 0.00672 3.13889 D8 -0.01678 0.00019 -0.00528 0.01093 0.00520 -0.01157 D9 0.01415 -0.00009 -0.01129 -0.01081 -0.02109 -0.00694 D10 -3.11261 -0.00020 0.00412 -0.02423 -0.01911 -3.13172 D11 3.14027 0.00001 -0.00823 0.00372 -0.00423 3.13603 D12 0.01351 -0.00009 0.00718 -0.00970 -0.00225 0.01125 D13 0.00350 0.00011 0.01901 0.01572 0.03387 0.03737 D14 2.16081 -0.00006 0.01952 -0.00009 0.01946 2.18026 D15 -2.12699 0.00069 0.03829 -0.00140 0.03890 -2.08810 D16 3.13124 0.00021 0.00460 0.02827 0.03206 -3.11988 D17 -0.99464 0.00003 0.00511 0.01246 0.01765 -0.97699 D18 1.00074 0.00078 0.02388 0.01114 0.03709 1.03783 D19 -0.02562 -0.00002 -0.01108 -0.00833 -0.01963 -0.04524 D20 2.15612 -0.00156 -0.01543 -0.04063 -0.05573 2.10039 D21 -2.13420 -0.00208 0.01051 -0.03746 -0.02812 -2.16232 D22 -2.18472 0.00114 -0.00947 0.00730 -0.00231 -2.18702 D23 -0.00298 -0.00040 -0.01382 -0.02500 -0.03841 -0.04139 D24 1.98989 -0.00092 0.01212 -0.02184 -0.01080 1.97908 D25 2.06987 0.00139 -0.03160 0.02422 -0.00779 2.06208 D26 -2.03158 -0.00016 -0.03595 -0.00807 -0.04390 -2.07548 D27 -0.03871 -0.00068 -0.01002 -0.00491 -0.01629 -0.05500 D28 2.59783 -0.00052 -0.02188 0.01837 -0.00327 2.59456 D29 0.39957 0.00005 -0.00917 0.00402 -0.00374 0.39584 D30 -1.65709 -0.00042 -0.01902 0.01862 0.00079 -1.65631 D31 0.03359 -0.00008 -0.00383 -0.00369 -0.00615 0.02744 D32 -3.10111 -0.00018 0.00747 -0.01362 -0.00476 -3.10587 D33 -2.15057 0.00058 -0.00108 0.02835 0.02703 -2.12354 D34 0.99790 0.00048 0.01022 0.01842 0.02843 1.02633 D35 2.13777 -0.00047 -0.01734 0.02354 0.00320 2.14097 D36 -0.99694 -0.00058 -0.00604 0.01360 0.00459 -0.99234 D37 1.21533 -0.00040 -0.03116 -0.02600 -0.05780 1.15752 D38 -0.97621 -0.00096 -0.01310 -0.04654 -0.05986 -1.03607 D39 -3.02124 -0.00077 -0.01703 -0.03692 -0.05538 -3.07662 D40 -1.87786 0.00282 0.05086 0.06158 0.11962 -1.75824 D41 0.16033 0.00057 0.08427 0.02308 0.10599 0.26632 D42 -1.93899 0.00169 0.05325 0.05444 0.11713 -1.82186 D43 -3.06631 -0.00015 -0.06534 -0.03023 -0.09833 3.11855 D44 -0.86219 -0.00175 -0.03954 -0.07119 -0.10645 -0.96864 D45 1.11300 -0.00087 -0.05987 -0.04125 -0.10254 1.01046 D46 -1.76560 -0.00164 -0.02410 -0.07071 -0.09482 -1.86042 D47 2.23731 -0.00044 -0.07188 -0.02952 -0.10860 2.12871 D48 0.26134 -0.00115 -0.05427 -0.05964 -0.11224 0.14910 D49 -1.92257 -0.00121 -0.03765 0.00955 -0.02721 -1.94978 D50 1.75871 0.00153 0.05137 0.06396 0.11477 1.87348 D51 0.28443 -0.00126 0.00046 -0.00060 -0.00118 0.28325 D52 -2.31748 0.00147 0.08948 0.05381 0.14080 -2.17667 D53 2.31815 -0.00048 -0.02647 0.01598 -0.00916 2.30899 D54 -0.28375 0.00225 0.06255 0.07039 0.13282 -0.15093 D55 -0.01917 0.00002 -0.00592 0.00660 0.00046 -0.01871 D56 3.08178 0.00048 0.00925 0.01082 0.01968 3.10146 D57 -3.13857 0.00047 0.00420 0.01045 0.01722 -3.12135 D58 -0.03762 0.00092 0.01937 0.01467 0.03644 -0.00118 D59 -0.14697 0.00045 0.02213 0.03145 0.05120 -0.09577 D60 3.01095 0.00077 0.02939 0.03438 0.06293 3.07388 D61 -1.75284 0.00004 -0.06912 -0.01128 -0.07350 -1.82634 D62 0.20267 -0.00173 -0.04931 -0.05369 -0.10558 0.09709 D63 1.35917 0.00029 -0.05690 -0.00884 -0.05940 1.29977 D64 -2.96851 -0.00149 -0.03709 -0.05126 -0.09148 -3.05999 Item Value Threshold Converged? Maximum Force 0.012764 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.283380 0.001800 NO RMS Displacement 0.071150 0.001200 NO Predicted change in Energy=-3.767438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873827 1.268384 -0.892399 2 6 0 0.754650 -0.155126 -1.210554 3 6 0 -0.394570 -0.816418 -1.008872 4 6 0 -1.626617 -0.167269 -0.443359 5 6 0 -1.514782 1.345352 -0.146742 6 6 0 -0.169563 1.956539 -0.405822 7 1 0 1.841198 1.729833 -1.075981 8 1 0 1.640768 -0.639559 -1.616264 9 1 0 -0.499951 -1.875936 -1.230539 10 1 0 -2.469378 -0.332448 -1.145676 11 1 0 -2.274401 1.892322 -0.740760 12 1 0 -0.097552 3.015256 -0.158732 13 1 0 -1.766105 1.501468 0.909512 14 1 0 -1.874939 -0.704279 0.500167 15 6 0 -2.476462 0.255036 2.921523 16 6 0 -0.664414 -0.241596 4.232864 17 6 0 -0.464514 0.995722 3.742716 18 1 0 -3.349050 0.628820 3.467116 19 1 0 -0.167193 -0.926189 4.881709 20 1 0 0.262737 1.772628 3.825930 21 1 0 -2.604456 -0.085786 1.884478 22 8 0 -1.852460 -0.795142 3.703630 23 8 0 -1.496796 1.338893 2.863649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463491 0.000000 3 C 2.443112 1.341153 0.000000 4 C 2.918040 2.501834 1.503043 0.000000 5 C 2.503474 2.921207 2.582904 1.545481 0.000000 6 C 1.341259 2.441494 2.846680 2.575845 1.500096 7 H 1.087403 2.179854 3.389182 4.003118 3.503414 8 H 2.180006 1.088339 2.131386 3.503508 4.007101 9 H 3.447949 2.129698 1.087575 2.192846 3.546998 10 H 3.715350 3.229552 2.134893 1.109404 2.173507 11 H 3.213040 3.686177 3.308008 2.179446 1.108627 12 H 2.129179 3.447303 3.936075 3.542248 2.190266 13 H 3.204754 3.686894 3.306644 2.152766 1.096908 14 H 3.658736 3.184788 2.116900 1.113681 2.179263 15 C 5.176612 5.261404 4.574963 3.496142 3.395271 16 C 5.560085 5.626013 5.280060 4.774770 4.735238 17 C 4.832163 5.229312 5.085895 4.497362 4.043908 18 H 6.103041 6.271804 5.554470 4.346533 4.115572 19 H 6.264200 6.209670 5.895990 5.573350 5.679896 20 H 4.784383 5.415200 5.523633 5.055660 4.373130 21 H 4.652233 4.568109 3.713339 2.526189 2.713189 22 O 5.728374 5.599630 4.932907 4.200327 4.418270 23 O 4.442152 4.888786 4.566911 3.636163 3.010451 6 7 8 9 10 6 C 0.000000 7 H 2.131588 0.000000 8 H 3.388538 2.438462 0.000000 9 H 3.934105 4.301911 2.502017 0.000000 10 H 3.328061 4.779008 4.148381 2.503637 0.000000 11 H 2.132287 4.132424 4.743994 4.193844 2.269708 12 H 1.089551 2.500482 4.301608 5.023391 4.219803 13 H 2.118051 4.123950 4.750823 4.194022 2.842822 14 H 3.287716 4.713684 4.104103 2.501743 1.788971 15 C 4.391824 6.066074 6.192204 5.068259 4.109415 16 C 5.156946 6.192613 6.299566 5.704988 5.674050 17 C 4.268552 5.392131 5.985401 5.742904 5.447926 18 H 5.183785 6.985029 7.235180 6.038140 4.793299 19 H 6.022301 6.825112 6.750891 6.194540 6.479349 20 H 4.257750 5.149962 6.110245 6.281846 6.050840 21 H 3.917303 5.641331 5.530260 4.163761 3.043176 22 O 5.224126 6.547006 6.366170 5.229094 4.910239 23 O 3.582244 5.178390 5.816201 5.300113 4.451290 11 12 13 14 15 11 H 0.000000 12 H 2.517620 0.000000 13 H 1.770460 2.493345 0.000000 14 H 2.905478 4.174709 2.246047 0.000000 15 C 4.016696 4.771373 2.471111 2.673028 0.000000 16 C 5.646468 5.496775 3.911095 3.951262 2.291239 17 C 4.917432 4.408455 3.158633 3.923445 2.295846 18 H 4.523000 5.423476 3.131864 3.571126 1.094896 19 H 6.632984 6.398897 4.922234 4.707818 3.251207 20 H 5.225519 4.189447 3.563035 4.665343 3.259486 21 H 3.303592 4.480595 2.042734 1.682571 1.099092 22 O 5.210864 5.702340 3.617868 3.204830 1.450498 23 O 3.728634 3.728654 1.979295 3.146996 1.462136 16 17 18 19 20 16 C 0.000000 17 C 1.345793 0.000000 18 H 2.924255 2.920808 0.000000 19 H 1.066253 2.253762 3.813573 0.000000 20 H 2.254396 1.067428 3.805529 2.929697 0.000000 21 H 3.050075 3.033489 1.889399 3.953470 3.929851 22 O 1.413491 2.266079 2.079276 2.060381 3.329033 23 O 2.250679 1.398618 2.073456 3.312251 2.051845 21 22 23 21 H 0.000000 22 O 2.092367 0.000000 23 O 2.053142 2.320813 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.614710 -1.128213 -0.492637 2 6 0 2.781620 0.162590 -1.161798 3 6 0 2.209050 1.273973 -0.676327 4 6 0 1.359395 1.285038 0.563471 5 6 0 1.217321 -0.069268 1.294350 6 6 0 1.897793 -1.232864 0.636103 7 1 0 3.103022 -1.983384 -0.953806 8 1 0 3.390478 0.168642 -2.063872 9 1 0 2.314009 2.240316 -1.164165 10 1 0 1.774036 2.031609 1.271625 11 1 0 1.603820 0.030282 2.328643 12 1 0 1.758855 -2.186263 1.144875 13 1 0 0.147602 -0.297626 1.376574 14 1 0 0.348338 1.642778 0.263353 15 6 0 -2.068015 0.644999 0.820798 16 6 0 -2.831061 -0.224454 -1.156976 17 6 0 -2.216453 -1.226145 -0.501207 18 1 0 -2.814431 0.689997 1.620572 19 1 0 -3.355711 -0.083064 -2.074389 20 1 0 -2.029616 -2.267643 -0.641835 21 1 0 -1.139664 1.223590 0.927562 22 8 0 -2.709451 0.984667 -0.435040 23 8 0 -1.651412 -0.750063 0.686315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025956 0.5873116 0.5652641 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.6801540714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007103 0.002752 0.001888 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.537662031314E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9985 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 -0.000610783 -0.001004283 -0.000748839 2 6 0.000067513 0.000678738 -0.000106461 3 6 -0.000782038 0.002054332 0.000587391 4 6 0.003409041 -0.000299437 -0.003807571 5 6 0.004123343 -0.003850884 -0.010233143 6 6 -0.000168467 0.000114298 -0.000123920 7 1 -0.000140548 0.000274332 0.000362324 8 1 -0.000403563 -0.000248599 0.000163890 9 1 0.000057539 -0.000108887 -0.000514393 10 1 -0.000073338 -0.001051297 0.000707914 11 1 -0.000049179 0.000526412 -0.000027603 12 1 0.000024575 -0.000241458 -0.000290327 13 1 -0.001561439 0.005599728 0.005192826 14 1 -0.002324700 0.000065688 0.000716832 15 6 0.004680962 0.002926988 0.002033816 16 6 -0.002337247 -0.001778319 -0.003056098 17 6 0.000571586 -0.003301814 0.000788487 18 1 -0.003027346 -0.001100479 -0.000833649 19 1 0.001089707 0.000522282 0.000841563 20 1 0.001590516 -0.000576811 0.000938572 21 1 -0.002895610 -0.004777894 -0.000390724 22 8 0.002295744 0.000187655 0.003990855 23 8 -0.003536267 0.005389712 0.003808258 ------------------------------------------------------------------- Cartesian Forces: Max 0.010233143 RMS 0.002496240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011180726 RMS 0.001540540 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.06D-03 DEPred=-3.77D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 2.4989D+00 1.7703D+00 Trust test= 1.34D+00 RLast= 5.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00464 0.00618 0.01131 0.01184 Eigenvalues --- 0.01408 0.01451 0.01612 0.01984 0.02018 Eigenvalues --- 0.02249 0.02394 0.02516 0.02819 0.02937 Eigenvalues --- 0.04025 0.04227 0.04760 0.05314 0.05725 Eigenvalues --- 0.06098 0.07111 0.07535 0.07705 0.08177 Eigenvalues --- 0.08804 0.09250 0.11623 0.13907 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16046 0.16133 Eigenvalues --- 0.17373 0.18581 0.20807 0.21850 0.22001 Eigenvalues --- 0.26504 0.30050 0.30452 0.32714 0.32953 Eigenvalues --- 0.33730 0.33763 0.34107 0.34886 0.34974 Eigenvalues --- 0.35015 0.35097 0.35193 0.36175 0.36201 Eigenvalues --- 0.38934 0.39912 0.40319 0.43918 0.47948 Eigenvalues --- 0.54402 0.56855 0.63487 RFO step: Lambda=-2.09074986D-03 EMin= 3.56727095D-03 Quartic linear search produced a step of 0.91841. Iteration 1 RMS(Cart)= 0.07230045 RMS(Int)= 0.00750229 Iteration 2 RMS(Cart)= 0.00646427 RMS(Int)= 0.00371412 Iteration 3 RMS(Cart)= 0.00031893 RMS(Int)= 0.00371250 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00371250 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00371250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76560 -0.00102 0.00528 -0.00710 -0.00083 2.76477 R2 2.53461 -0.00061 0.00378 -0.00610 -0.00177 2.53284 R3 2.05489 -0.00007 0.00224 -0.00210 0.00014 2.05504 R4 2.53441 -0.00059 0.00374 -0.00586 -0.00165 2.53276 R5 2.05666 -0.00028 0.00178 -0.00266 -0.00088 2.05578 R6 2.84034 -0.00148 0.00906 -0.01185 -0.00325 2.83709 R7 2.05522 0.00021 -0.00170 0.00144 -0.00026 2.05496 R8 2.92054 0.00124 0.01018 0.00100 0.01243 2.93296 R9 2.09647 -0.00024 -0.00861 0.00432 -0.00429 2.09218 R10 2.10455 0.00442 -0.00203 0.00127 0.00152 2.10607 R11 2.83477 -0.00059 0.01316 -0.00870 0.00408 2.83885 R12 2.09500 0.00031 -0.00737 0.00615 -0.00122 2.09379 R13 2.07286 0.01118 -0.00858 0.02608 0.01667 2.08953 R14 2.05895 -0.00030 -0.00061 -0.00071 -0.00131 2.05764 R15 3.74032 0.00508 0.21369 0.01003 0.22234 3.96266 R16 3.17960 0.00221 0.10605 0.00124 0.10760 3.28720 R17 2.06905 0.00162 -0.00341 0.00662 0.00320 2.07226 R18 2.07698 0.00445 -0.00834 0.00914 0.00105 2.07803 R19 2.74104 0.00247 0.00840 0.00293 0.01045 2.75150 R20 2.76304 0.00243 -0.01730 0.01129 -0.01189 2.75115 R21 2.54318 -0.00071 -0.00014 -0.00421 -0.00141 2.54177 R22 2.01493 0.00068 -0.00025 0.00257 0.00232 2.01725 R23 2.67111 -0.00296 0.00039 -0.01055 -0.00684 2.66427 R24 2.01715 0.00074 0.00511 -0.00017 0.00494 2.02209 R25 2.64301 0.00373 -0.00476 0.00806 0.00202 2.64503 A1 2.11130 0.00000 -0.00047 0.00097 0.00092 2.11222 A2 2.03589 0.00042 -0.00001 0.00282 0.00258 2.03847 A3 2.13598 -0.00042 0.00049 -0.00375 -0.00351 2.13247 A4 2.11378 0.00004 -0.00153 0.00125 -0.00007 2.11371 A5 2.03498 0.00040 0.00052 0.00261 0.00297 2.03795 A6 2.13443 -0.00044 0.00111 -0.00385 -0.00291 2.13151 A7 2.14840 0.00079 0.00433 0.00006 0.00314 2.15154 A8 2.13263 -0.00062 0.00073 -0.00312 -0.00178 2.13084 A9 2.00205 -0.00017 -0.00508 0.00317 -0.00129 2.00076 A10 2.02150 -0.00093 -0.00229 -0.00173 -0.00362 2.01789 A11 1.89674 -0.00028 -0.00860 0.00207 -0.00731 1.88943 A12 1.86845 0.00087 0.01669 -0.00288 0.01667 1.88512 A13 1.89884 0.00089 -0.00350 0.00877 0.00624 1.90508 A14 1.90231 0.00010 -0.01222 0.01048 -0.00741 1.89490 A15 1.87042 -0.00067 0.01154 -0.01862 -0.00472 1.86569 A16 2.01586 0.00018 -0.00387 0.00109 -0.00280 2.01306 A17 1.90760 0.00052 -0.01092 0.00719 -0.00193 1.90566 A18 1.88339 -0.00111 0.00599 0.01115 0.00895 1.89234 A19 1.89746 -0.00063 -0.01588 0.00168 -0.01556 1.88190 A20 1.88997 0.00139 0.00454 -0.00659 0.00423 1.89420 A21 1.86371 -0.00040 0.02350 -0.01624 0.00819 1.87190 A22 2.15462 -0.00009 0.00345 -0.00240 0.00007 2.15469 A23 2.12869 -0.00007 0.00168 -0.00147 0.00067 2.12937 A24 1.99984 0.00015 -0.00513 0.00395 -0.00072 1.99913 A25 2.70888 0.00021 0.08103 -0.00044 0.07344 2.78232 A26 2.23504 0.00264 0.07107 0.01123 0.06825 2.30328 A27 2.07514 -0.00180 0.02289 -0.03385 -0.01006 2.06508 A28 1.89793 -0.00038 -0.01206 -0.00230 -0.01417 1.88376 A29 1.87616 0.00154 -0.01115 0.01607 0.00968 1.88584 A30 1.91171 0.00070 -0.01038 -0.01036 -0.01124 1.90046 A31 1.84476 0.00019 0.00472 0.02885 0.02167 1.86643 A32 1.84398 -0.00003 0.00512 0.00781 0.00733 1.85131 A33 2.40784 -0.00163 0.01306 -0.01447 -0.00064 2.40720 A34 1.92680 0.00072 -0.00080 0.00324 0.00059 1.92739 A35 1.94803 0.00090 -0.01258 0.01218 0.00040 1.94844 A36 2.40680 -0.00229 0.00389 -0.01668 -0.00992 2.39688 A37 1.92290 0.00102 0.00238 0.00860 0.00506 1.92796 A38 1.95333 0.00127 -0.00590 0.00796 0.00497 1.95830 A39 2.56768 0.00055 0.12226 0.00570 0.11755 2.68523 A40 1.85452 0.00072 0.00654 0.00162 0.00052 1.85504 A41 1.57960 0.00086 0.03057 0.00689 0.02376 1.60335 A42 2.40553 -0.00080 -0.13650 -0.02638 -0.15809 2.24744 A43 1.86269 -0.00229 0.01697 -0.01295 0.00030 1.86299 D1 -0.01530 -0.00001 -0.00689 -0.00626 -0.01325 -0.02855 D2 3.12499 0.00008 -0.02153 0.00267 -0.01788 3.10710 D3 3.13205 -0.00018 0.00542 -0.01511 -0.01089 3.12116 D4 -0.01085 -0.00009 -0.00923 -0.00618 -0.01552 -0.02637 D5 0.00339 -0.00019 0.01919 -0.01119 0.00621 0.00960 D6 3.13611 -0.00003 0.01780 0.00080 0.01683 -3.13024 D7 3.13889 -0.00001 0.00617 -0.00179 0.00374 -3.14055 D8 -0.01157 0.00015 0.00478 0.01019 0.01436 0.00279 D9 -0.00694 0.00011 -0.01937 0.00793 -0.00987 -0.01681 D10 -3.13172 -0.00009 -0.01755 -0.00054 -0.01653 3.13494 D11 3.13603 0.00002 -0.00389 -0.00152 -0.00500 3.13104 D12 0.01125 -0.00019 -0.00207 -0.00999 -0.01165 -0.00039 D13 0.03737 -0.00005 0.03110 0.00644 0.03622 0.07359 D14 2.18026 0.00024 0.01787 0.01843 0.03612 2.21638 D15 -2.08810 -0.00023 0.03572 -0.00378 0.03554 -2.05256 D16 -3.11988 0.00013 0.02945 0.01428 0.04241 -3.07748 D17 -0.97699 0.00043 0.01621 0.02627 0.04231 -0.93469 D18 1.03783 -0.00004 0.03406 0.00406 0.04173 1.07956 D19 -0.04524 -0.00012 -0.01802 -0.02133 -0.03961 -0.08485 D20 2.10039 -0.00040 -0.05118 -0.01258 -0.06361 2.03678 D21 -2.16232 -0.00120 -0.02583 -0.02194 -0.05000 -2.21232 D22 -2.18702 0.00021 -0.00212 -0.02979 -0.03231 -2.21933 D23 -0.04139 -0.00008 -0.03528 -0.02105 -0.05631 -0.09770 D24 1.97908 -0.00088 -0.00992 -0.03041 -0.04270 1.93638 D25 2.06208 0.00046 -0.00716 -0.01824 -0.02602 2.03606 D26 -2.07548 0.00018 -0.04032 -0.00950 -0.05001 -2.12549 D27 -0.05500 -0.00062 -0.01496 -0.01885 -0.03641 -0.09141 D28 2.59456 -0.00002 -0.00300 0.02263 0.01770 2.61226 D29 0.39584 0.00050 -0.00343 0.02003 0.01605 0.41189 D30 -1.65631 -0.00024 0.00072 0.01436 0.01514 -1.64116 D31 0.02744 0.00026 -0.00565 0.02461 0.02087 0.04831 D32 -3.10587 0.00011 -0.00437 0.01346 0.01095 -3.09491 D33 -2.12354 -0.00006 0.02483 0.01300 0.03746 -2.08608 D34 1.02633 -0.00021 0.02611 0.00185 0.02755 1.05388 D35 2.14097 0.00000 0.00294 0.03482 0.03381 2.17478 D36 -0.99234 -0.00015 0.00422 0.02367 0.02390 -0.96845 D37 1.15752 -0.00027 -0.05309 -0.03409 -0.08910 1.06842 D38 -1.03607 -0.00067 -0.05498 -0.03837 -0.09416 -1.13024 D39 -3.07662 -0.00043 -0.05086 -0.02849 -0.08240 3.12416 D40 -1.75824 0.00269 0.10986 0.06902 0.18442 -1.57382 D41 0.26632 -0.00031 0.09734 0.04249 0.13760 0.40392 D42 -1.82186 0.00195 0.10758 0.07156 0.18786 -1.63400 D43 3.11855 0.00038 -0.09030 -0.03848 -0.13407 2.98448 D44 -0.96864 -0.00101 -0.09776 -0.07973 -0.17206 -1.14071 D45 1.01046 -0.00062 -0.09417 -0.06081 -0.15783 0.85263 D46 -1.86042 -0.00215 -0.08708 -0.07232 -0.16035 -2.02076 D47 2.12871 -0.00004 -0.09974 -0.01832 -0.12862 2.00010 D48 0.14910 -0.00057 -0.10308 -0.05088 -0.15218 -0.00308 D49 -1.94978 -0.00002 -0.02499 0.01672 -0.01046 -1.96024 D50 1.87348 0.00132 0.10540 0.04769 0.15246 2.02594 D51 0.28325 -0.00115 -0.00108 0.00332 -0.00288 0.28037 D52 -2.17667 0.00020 0.12931 0.03429 0.16004 -2.01663 D53 2.30899 -0.00028 -0.00841 0.00807 -0.00232 2.30668 D54 -0.15093 0.00106 0.12198 0.03904 0.16060 0.00967 D55 -0.01871 0.00033 0.00042 0.02039 0.02042 0.00171 D56 3.10146 0.00030 0.01807 0.01271 0.03018 3.13164 D57 -3.12135 0.00036 0.01582 -0.01607 0.00303 -3.11832 D58 -0.00118 0.00033 0.03347 -0.02375 0.01279 0.01161 D59 -0.09577 0.00019 0.04702 0.04748 0.09076 -0.00501 D60 3.07388 0.00027 0.05779 0.02181 0.07824 -3.13106 D61 -1.82634 0.00130 -0.06750 0.01378 -0.04687 -1.87321 D62 0.09709 -0.00079 -0.09697 -0.01064 -0.11031 -0.01322 D63 1.29977 0.00123 -0.05455 0.00789 -0.03992 1.25984 D64 -3.05999 -0.00086 -0.08402 -0.01653 -0.10336 3.11983 Item Value Threshold Converged? Maximum Force 0.011181 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.285351 0.001800 NO RMS Displacement 0.077540 0.001200 NO Predicted change in Energy=-1.786588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906799 1.247339 -0.937791 2 6 0 0.752010 -0.161533 -1.300610 3 6 0 -0.405149 -0.806130 -1.096090 4 6 0 -1.608471 -0.160661 -0.472106 5 6 0 -1.471772 1.353617 -0.160407 6 6 0 -0.114786 1.943524 -0.419956 7 1 0 1.881502 1.695325 -1.116321 8 1 0 1.615802 -0.650543 -1.745808 9 1 0 -0.539693 -1.851117 -1.365192 10 1 0 -2.473677 -0.316334 -1.145103 11 1 0 -2.208378 1.917952 -0.765854 12 1 0 -0.020411 2.995172 -0.153989 13 1 0 -1.728026 1.516045 0.902887 14 1 0 -1.835214 -0.699298 0.476858 15 6 0 -2.513459 0.214503 3.001583 16 6 0 -0.670824 -0.200757 4.302114 17 6 0 -0.525945 1.036035 3.793682 18 1 0 -3.454401 0.514996 3.477868 19 1 0 -0.124893 -0.867306 4.932344 20 1 0 0.199359 1.821888 3.830575 21 1 0 -2.549557 -0.170813 1.972288 22 8 0 -1.876416 -0.778727 3.854631 23 8 0 -1.624426 1.367332 2.991991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463051 0.000000 3 C 2.441925 1.340280 0.000000 4 C 2.919916 2.501657 1.501322 0.000000 5 C 2.504640 2.922490 2.584123 1.552057 0.000000 6 C 1.340322 2.440933 2.846412 2.580970 1.502254 7 H 1.087478 2.181200 3.389167 4.004947 3.503567 8 H 2.181177 1.087873 2.128517 3.501176 4.007901 9 H 3.446076 2.127760 1.087436 2.190327 3.548323 10 H 3.730372 3.233142 2.126291 1.107132 2.182241 11 H 3.191178 3.657064 3.283490 2.183302 1.107983 12 H 2.128141 3.446181 3.935158 3.547170 2.191163 13 H 3.225306 3.717559 3.337425 2.171691 1.105732 14 H 3.648187 3.184700 2.128535 1.114485 2.180059 15 C 5.318232 5.414200 4.719914 3.609193 3.518647 16 C 5.660607 5.780702 5.438535 4.865590 4.792879 17 C 4.948155 5.386943 5.226665 4.560800 4.078023 18 H 6.249355 6.401987 5.653707 4.412060 4.227428 19 H 6.324128 6.333782 6.035255 5.648755 5.716878 20 H 4.854677 5.528874 5.616398 5.070682 4.351999 21 H 4.735621 4.648902 3.796979 2.619314 2.834413 22 O 5.900724 5.819456 5.164786 4.378865 4.564117 23 O 4.675969 5.139193 4.787794 3.786157 3.156122 6 7 8 9 10 6 C 0.000000 7 H 2.128777 0.000000 8 H 3.388510 2.443347 0.000000 9 H 3.933614 4.301322 2.496479 0.000000 10 H 3.346217 4.797414 4.146853 2.478768 0.000000 11 H 2.122128 4.110901 4.709759 4.165285 2.281721 12 H 1.088857 2.496589 4.301432 5.022269 4.238738 13 H 2.129599 4.139810 4.784441 4.230141 2.847433 14 H 3.278514 4.699619 4.105135 2.529468 1.784672 15 C 4.522176 6.202068 6.351128 5.218358 4.180715 16 C 5.215847 6.282430 6.481383 5.904171 5.738974 17 C 4.329819 5.508048 6.173943 5.911837 5.478519 18 H 5.327922 7.139440 7.372397 6.127744 4.798416 19 H 6.045492 6.868700 6.904688 6.387402 6.538786 20 H 4.263859 5.226605 6.262210 6.405713 6.039412 21 H 4.015141 5.714565 5.603980 4.242846 3.121708 22 O 5.365267 6.704718 6.601283 5.493942 5.056469 23 O 3.775234 5.410853 6.084212 5.524500 4.546593 11 12 13 14 15 11 H 0.000000 12 H 2.514355 0.000000 13 H 1.782404 2.494144 0.000000 14 H 2.921229 4.164204 2.258481 0.000000 15 C 4.145889 4.889279 2.591417 2.769348 0.000000 16 C 5.704147 5.522124 3.952193 4.029508 2.293279 17 C 4.939405 4.435977 3.167350 3.965715 2.291844 18 H 4.640047 5.579780 3.257760 3.619716 1.096592 19 H 6.675929 6.387522 4.948426 4.775436 3.256286 20 H 5.189757 4.159524 3.518481 4.662970 3.260414 21 H 3.460746 4.576144 2.159635 1.739509 1.099646 22 O 5.360145 5.810001 3.741764 3.378959 1.456030 23 O 3.842601 3.888434 2.096951 3.262099 1.455846 16 17 18 19 20 16 C 0.000000 17 C 1.345046 0.000000 18 H 2.989981 2.991166 0.000000 19 H 1.067482 2.253908 3.887401 0.000000 20 H 2.251812 1.070043 3.896451 2.924174 0.000000 21 H 2.993096 2.978081 1.885696 3.889220 3.870481 22 O 1.409873 2.262929 2.075020 2.058433 3.327554 23 O 2.254924 1.399688 2.076382 3.317707 2.058163 21 22 23 21 H 0.000000 22 O 2.089473 0.000000 23 O 2.064353 2.326633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.686541 -1.132768 -0.496195 2 6 0 2.900958 0.171949 -1.122497 3 6 0 2.325170 1.278443 -0.632099 4 6 0 1.414410 1.273280 0.561408 5 6 0 1.249822 -0.095676 1.273974 6 6 0 1.933719 -1.254512 0.606031 7 1 0 3.171721 -1.986527 -0.963427 8 1 0 3.550578 0.195836 -1.994789 9 1 0 2.478376 2.256914 -1.081143 10 1 0 1.791303 2.018269 1.288514 11 1 0 1.644134 -0.018449 2.306535 12 1 0 1.772055 -2.215828 1.091156 13 1 0 0.170227 -0.321826 1.351273 14 1 0 0.409817 1.623820 0.229760 15 6 0 -2.142023 0.697246 0.776441 16 6 0 -2.863621 -0.255533 -1.180761 17 6 0 -2.260697 -1.223734 -0.467868 18 1 0 -2.855541 0.861117 1.592867 19 1 0 -3.344064 -0.151709 -2.128344 20 1 0 -2.033938 -2.262745 -0.586302 21 1 0 -1.194707 1.255441 0.791626 22 8 0 -2.827947 0.966916 -0.479270 23 8 0 -1.800258 -0.717726 0.753229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123684 0.5542488 0.5329615 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7736640380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003107 0.003855 0.001888 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.564454087113E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9985 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 0.000362806 -0.001060964 -0.000799711 2 6 0.000780239 0.001021509 -0.000118985 3 6 -0.001324700 0.000802968 0.001257686 4 6 0.002958394 0.004089780 -0.000200133 5 6 0.004255362 -0.005589274 -0.007251116 6 6 -0.002195157 -0.000542425 0.001235611 7 1 0.000052144 0.000054623 0.000049879 8 1 0.000012712 -0.000067923 -0.000045715 9 1 0.000171502 -0.000534629 -0.000180867 10 1 -0.001377049 -0.000103601 0.000432085 11 1 -0.001293954 0.000289357 0.000654101 12 1 0.000114628 -0.000015707 0.000149061 13 1 -0.000556130 0.003246921 0.001952732 14 1 -0.001065280 -0.000001508 -0.000088286 15 6 0.000550892 -0.000420749 0.004021718 16 6 -0.002510244 -0.002339751 -0.002125236 17 6 0.002010815 -0.000816595 0.001514447 18 1 -0.001438936 -0.000375835 -0.001323535 19 1 0.000997513 0.000930945 0.000593831 20 1 -0.000022158 -0.000810419 0.000842040 21 1 -0.001844041 -0.003118899 -0.001228923 22 8 0.002336669 0.000818391 0.000941097 23 8 -0.000976028 0.004543784 -0.000281782 ------------------------------------------------------------------- Cartesian Forces: Max 0.007251116 RMS 0.001914635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004722825 RMS 0.000908289 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.68D-03 DEPred=-1.79D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-01 DXNew= 2.9772D+00 2.1538D+00 Trust test= 1.50D+00 RLast= 7.18D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00372 0.00485 0.00933 0.01164 Eigenvalues --- 0.01285 0.01396 0.01613 0.01981 0.02015 Eigenvalues --- 0.02243 0.02390 0.02503 0.02812 0.02891 Eigenvalues --- 0.04054 0.04229 0.04925 0.05306 0.05983 Eigenvalues --- 0.06346 0.07121 0.07539 0.08009 0.08413 Eigenvalues --- 0.08768 0.09143 0.11755 0.13681 0.15894 Eigenvalues --- 0.16000 0.16000 0.16007 0.16040 0.16049 Eigenvalues --- 0.17408 0.18574 0.20825 0.21913 0.21999 Eigenvalues --- 0.27181 0.30149 0.30528 0.32690 0.33040 Eigenvalues --- 0.33755 0.33783 0.34111 0.34730 0.34973 Eigenvalues --- 0.35025 0.35097 0.35191 0.36181 0.36236 Eigenvalues --- 0.38781 0.39019 0.40547 0.44033 0.47717 Eigenvalues --- 0.54405 0.56814 0.63487 RFO step: Lambda=-6.45222621D-04 EMin= 3.35404403D-03 Quartic linear search produced a step of 0.47366. Iteration 1 RMS(Cart)= 0.05434511 RMS(Int)= 0.00289318 Iteration 2 RMS(Cart)= 0.00280950 RMS(Int)= 0.00172328 Iteration 3 RMS(Cart)= 0.00003718 RMS(Int)= 0.00172323 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00172323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76477 -0.00116 -0.00039 -0.00124 -0.00111 2.76366 R2 2.53284 0.00056 -0.00084 0.00268 0.00216 2.53501 R3 2.05504 0.00006 0.00007 0.00044 0.00051 2.05554 R4 2.53276 0.00055 -0.00078 0.00276 0.00221 2.53498 R5 2.05578 0.00006 -0.00042 0.00059 0.00017 2.05596 R6 2.83709 -0.00072 -0.00154 0.00116 -0.00066 2.83643 R7 2.05496 0.00054 -0.00012 0.00184 0.00172 2.05668 R8 2.93296 -0.00295 0.00589 -0.01654 -0.01014 2.92282 R9 2.09218 0.00083 -0.00203 0.00353 0.00149 2.09367 R10 2.10607 0.00149 0.00072 -0.00117 0.00036 2.10643 R11 2.83885 -0.00171 0.00193 -0.00352 -0.00177 2.83708 R12 2.09379 0.00065 -0.00058 0.00217 0.00160 2.09538 R13 2.08953 0.00472 0.00790 0.00434 0.01220 2.10174 R14 2.05764 0.00003 -0.00062 0.00072 0.00009 2.05773 R15 3.96266 0.00217 0.10531 0.01218 0.11704 4.07970 R16 3.28720 0.00032 0.05096 -0.00149 0.04925 3.33645 R17 2.07226 0.00056 0.00152 -0.00050 0.00102 2.07328 R18 2.07803 0.00252 0.00050 0.00392 0.00431 2.08234 R19 2.75150 0.00084 0.00495 0.00007 0.00456 2.75606 R20 2.75115 0.00330 -0.00563 0.00878 0.00102 2.75217 R21 2.54177 -0.00014 -0.00067 -0.00064 -0.00013 2.54164 R22 2.01725 0.00028 0.00110 0.00058 0.00168 2.01893 R23 2.66427 -0.00191 -0.00324 -0.00476 -0.00679 2.65749 R24 2.02209 -0.00058 0.00234 -0.00251 -0.00017 2.02192 R25 2.64503 0.00276 0.00096 0.00515 0.00573 2.65075 A1 2.11222 -0.00047 0.00043 -0.00200 -0.00134 2.11087 A2 2.03847 0.00028 0.00122 0.00070 0.00181 2.04028 A3 2.13247 0.00018 -0.00166 0.00132 -0.00045 2.13202 A4 2.11371 -0.00052 -0.00003 -0.00201 -0.00198 2.11173 A5 2.03795 0.00031 0.00141 0.00072 0.00209 2.04004 A6 2.13151 0.00020 -0.00138 0.00131 -0.00010 2.13141 A7 2.15154 0.00030 0.00149 -0.00038 0.00035 2.15189 A8 2.13084 -0.00040 -0.00084 -0.00195 -0.00242 2.12843 A9 2.00076 0.00009 -0.00061 0.00230 0.00207 2.00283 A10 2.01789 -0.00015 -0.00171 0.00018 -0.00124 2.01665 A11 1.88943 0.00050 -0.00346 0.00875 0.00503 1.89446 A12 1.88512 -0.00052 0.00790 -0.00396 0.00528 1.89040 A13 1.90508 -0.00020 0.00296 -0.00547 -0.00219 1.90290 A14 1.89490 0.00092 -0.00351 0.00940 0.00310 1.89800 A15 1.86569 -0.00059 -0.00224 -0.00987 -0.01092 1.85478 A16 2.01306 0.00064 -0.00133 0.00300 0.00124 2.01429 A17 1.90566 -0.00008 -0.00092 -0.00076 -0.00053 1.90513 A18 1.89234 -0.00022 0.00424 0.00436 0.00510 1.89744 A19 1.88190 0.00032 -0.00737 0.01021 0.00239 1.88429 A20 1.89420 -0.00011 0.00200 -0.00231 0.00266 1.89686 A21 1.87190 -0.00063 0.00388 -0.01618 -0.01208 1.85982 A22 2.15469 0.00018 0.00003 -0.00040 -0.00089 2.15380 A23 2.12937 -0.00016 0.00032 -0.00093 -0.00037 2.12900 A24 1.99913 -0.00002 -0.00034 0.00133 0.00122 2.00035 A25 2.78232 -0.00072 0.03479 -0.00383 0.02678 2.80911 A26 2.30328 0.00112 0.03233 0.00904 0.03413 2.33742 A27 2.06508 -0.00140 -0.00476 -0.01474 -0.01934 2.04573 A28 1.88376 0.00056 -0.00671 0.00970 0.00304 1.88680 A29 1.88584 0.00093 0.00459 0.00162 0.00836 1.89420 A30 1.90046 0.00064 -0.00533 -0.00504 -0.00608 1.89438 A31 1.86643 -0.00034 0.01027 0.00987 0.01487 1.88130 A32 1.85131 -0.00032 0.00347 -0.00017 0.00104 1.85235 A33 2.40720 -0.00183 -0.00030 -0.00999 -0.01004 2.39716 A34 1.92739 0.00081 0.00028 0.00142 0.00087 1.92825 A35 1.94844 0.00102 0.00019 0.00889 0.00931 1.95775 A36 2.39688 -0.00108 -0.00470 -0.00524 -0.00889 2.38799 A37 1.92796 0.00025 0.00240 0.00162 0.00186 1.92982 A38 1.95830 0.00083 0.00235 0.00364 0.00706 1.96536 A39 2.68523 -0.00067 0.05568 -0.00324 0.04678 2.73201 A40 1.85504 0.00080 0.00025 0.00200 -0.00117 1.85387 A41 1.60335 0.00044 0.01125 0.01204 0.01615 1.61950 A42 2.24744 -0.00022 -0.07488 -0.01406 -0.08746 2.15998 A43 1.86299 -0.00154 0.00014 -0.00469 -0.00623 1.85675 D1 -0.02855 0.00000 -0.00628 -0.00676 -0.01305 -0.04160 D2 3.10710 0.00001 -0.00847 -0.00198 -0.00999 3.09712 D3 3.12116 -0.00007 -0.00516 -0.01036 -0.01602 3.10514 D4 -0.02637 -0.00007 -0.00735 -0.00558 -0.01296 -0.03933 D5 0.00960 -0.00012 0.00294 -0.00805 -0.00587 0.00373 D6 -3.13024 -0.00010 0.00797 -0.00534 0.00187 -3.12837 D7 -3.14055 -0.00004 0.00177 -0.00426 -0.00273 3.13990 D8 0.00279 -0.00002 0.00680 -0.00155 0.00501 0.00780 D9 -0.01681 0.00003 -0.00468 0.00444 0.00049 -0.01633 D10 3.13494 -0.00005 -0.00783 0.00757 0.00045 3.13539 D11 3.13104 0.00003 -0.00237 -0.00059 -0.00274 3.12830 D12 -0.00039 -0.00006 -0.00552 0.00253 -0.00278 -0.00318 D13 0.07359 0.00009 0.01715 0.01146 0.02799 0.10157 D14 2.21638 0.00010 0.01711 0.01127 0.02818 2.24456 D15 -2.05256 -0.00061 0.01683 0.00215 0.02072 -2.03184 D16 -3.07748 0.00017 0.02009 0.00853 0.02800 -3.04947 D17 -0.93469 0.00018 0.02004 0.00833 0.02820 -0.90649 D18 1.07956 -0.00053 0.01976 -0.00078 0.02074 1.10030 D19 -0.08485 -0.00021 -0.01876 -0.02383 -0.04272 -0.12757 D20 2.03678 0.00058 -0.03013 -0.00895 -0.03913 1.99765 D21 -2.21232 -0.00034 -0.02368 -0.02622 -0.05098 -2.26330 D22 -2.21933 -0.00060 -0.01530 -0.03120 -0.04674 -2.26607 D23 -0.09770 0.00020 -0.02667 -0.01632 -0.04315 -0.14085 D24 1.93638 -0.00073 -0.02022 -0.03359 -0.05501 1.88138 D25 2.03606 -0.00029 -0.01232 -0.02165 -0.03427 2.00179 D26 -2.12549 0.00051 -0.02369 -0.00677 -0.03068 -2.15618 D27 -0.09141 -0.00042 -0.01724 -0.02404 -0.04254 -0.13395 D28 2.61226 0.00033 0.00838 0.02090 0.02797 2.64023 D29 0.41189 0.00025 0.00760 0.01719 0.02400 0.43589 D30 -1.64116 0.00034 0.00717 0.02405 0.03082 -1.61034 D31 0.04831 0.00026 0.00988 0.02335 0.03405 0.08236 D32 -3.09491 0.00024 0.00519 0.02082 0.02682 -3.06809 D33 -2.08608 -0.00031 0.01774 0.01449 0.03206 -2.05402 D34 1.05388 -0.00033 0.01305 0.01197 0.02484 1.07871 D35 2.17478 0.00032 0.01601 0.02932 0.04362 2.21840 D36 -0.96845 0.00030 0.01132 0.02680 0.03640 -0.93205 D37 1.06842 0.00015 -0.04220 -0.01242 -0.05604 1.01239 D38 -1.13024 -0.00042 -0.04460 -0.01749 -0.06272 -1.19295 D39 3.12416 -0.00041 -0.03903 -0.01976 -0.06052 3.06365 D40 -1.57382 0.00132 0.08735 0.05341 0.14184 -1.43198 D41 0.40392 -0.00043 0.06517 0.05246 0.11635 0.52027 D42 -1.63400 0.00143 0.08898 0.04494 0.13654 -1.49745 D43 2.98448 -0.00024 -0.06350 -0.02396 -0.09031 2.89417 D44 -1.14071 0.00001 -0.08150 -0.02640 -0.10586 -1.24657 D45 0.85263 -0.00023 -0.07476 -0.02400 -0.10004 0.75259 D46 -2.02076 -0.00102 -0.07595 -0.00813 -0.08477 -2.10553 D47 2.00010 -0.00009 -0.06092 0.00721 -0.05828 1.94182 D48 -0.00308 0.00016 -0.07208 -0.00174 -0.07313 -0.07621 D49 -1.96024 0.00023 -0.00495 -0.00593 -0.01237 -1.97261 D50 2.02594 0.00075 0.07222 0.00565 0.07753 2.10348 D51 0.28037 -0.00112 -0.00136 -0.01660 -0.02099 0.25938 D52 -2.01663 -0.00059 0.07580 -0.00502 0.06891 -1.94772 D53 2.30668 -0.00071 -0.00110 -0.01782 -0.02042 2.28625 D54 0.00967 -0.00018 0.07607 -0.00624 0.06948 0.07916 D55 0.00171 0.00021 0.00967 0.00628 0.01573 0.01744 D56 3.13164 0.00015 0.01429 0.00843 0.02237 -3.12918 D57 -3.11832 0.00006 0.00143 -0.01617 -0.01324 -3.13156 D58 0.01161 0.00000 0.00606 -0.01403 -0.00660 0.00501 D59 -0.00501 -0.00010 0.04299 0.00957 0.05085 0.04584 D60 -3.13106 -0.00018 0.03706 -0.00638 0.02989 -3.10117 D61 -1.87321 0.00106 -0.02220 0.00781 -0.01187 -1.88509 D62 -0.01322 0.00012 -0.05225 0.01250 -0.04058 -0.05380 D63 1.25984 0.00100 -0.01891 0.00932 -0.00706 1.25279 D64 3.11983 0.00006 -0.04896 0.01401 -0.03576 3.08407 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.206520 0.001800 NO RMS Displacement 0.056245 0.001200 NO Predicted change in Energy=-4.928806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934194 1.219966 -0.952311 2 6 0 0.743797 -0.172400 -1.357121 3 6 0 -0.424629 -0.798203 -1.150626 4 6 0 -1.601547 -0.147131 -0.484374 5 6 0 -1.439093 1.357520 -0.165173 6 6 0 -0.069523 1.923108 -0.406713 7 1 0 1.918826 1.650879 -1.119665 8 1 0 1.588936 -0.666836 -1.831403 9 1 0 -0.585190 -1.831975 -1.450683 10 1 0 -2.492225 -0.285610 -1.128588 11 1 0 -2.161234 1.938609 -0.773737 12 1 0 0.049962 2.964085 -0.110391 13 1 0 -1.712281 1.528015 0.899377 14 1 0 -1.813816 -0.693601 0.463681 15 6 0 -2.530930 0.172727 3.039709 16 6 0 -0.660158 -0.160552 4.320158 17 6 0 -0.580312 1.084435 3.817569 18 1 0 -3.509764 0.405710 3.477091 19 1 0 -0.067479 -0.796860 4.940855 20 1 0 0.118464 1.894174 3.846425 21 1 0 -2.520210 -0.228675 2.013550 22 8 0 -1.857383 -0.778209 3.916702 23 8 0 -1.718429 1.381330 3.053264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462466 0.000000 3 C 2.441053 1.341451 0.000000 4 C 2.918545 2.502592 1.500974 0.000000 5 C 2.504196 2.920001 2.578254 1.546691 0.000000 6 C 1.341467 2.440475 2.843420 2.576629 1.501317 7 H 1.087747 2.182069 3.389800 4.003681 3.503247 8 H 2.182089 1.087966 2.129592 3.501966 4.005409 9 H 3.445468 2.128180 1.088346 2.192130 3.543241 10 H 3.746756 3.246057 2.130302 1.107923 2.176495 11 H 3.182767 3.638118 3.263124 2.178828 1.108829 12 H 2.129001 3.445763 3.932192 3.542176 2.191196 13 H 3.244607 3.743730 3.357357 2.175579 1.112190 14 H 3.635703 3.182508 2.132315 1.114673 2.177837 15 C 5.388880 5.493184 4.789375 3.658583 3.587076 16 C 5.678620 5.848310 5.512853 4.895909 4.798904 17 C 5.006382 5.487287 5.315216 4.589814 4.083420 18 H 6.327036 6.465030 5.690626 4.431719 4.296476 19 H 6.308752 6.380645 6.101942 5.675265 5.709134 20 H 4.914045 5.633708 5.702137 5.087356 4.336693 21 H 4.777845 4.692370 3.837685 2.662746 2.903732 22 O 5.957592 5.911544 5.266023 4.453446 4.625798 23 O 4.806982 5.284707 4.908867 3.855482 3.230624 6 7 8 9 10 6 C 0.000000 7 H 2.129775 0.000000 8 H 3.389401 2.446876 0.000000 9 H 3.931467 4.302318 2.495861 0.000000 10 H 3.356936 4.817410 4.158744 2.476241 0.000000 11 H 2.123723 4.104795 4.687299 4.142399 2.276538 12 H 1.088906 2.497158 4.302780 5.020158 4.249701 13 H 2.135561 4.156509 4.813789 4.252369 2.830228 14 H 3.263022 4.683609 4.104491 2.543660 1.778206 15 C 4.582596 6.267827 6.434742 5.288512 4.193599 16 C 5.199404 6.286821 6.569357 6.008485 5.749865 17 C 4.336916 5.562628 6.299482 6.021624 5.476943 18 H 5.405709 7.221510 7.438226 6.151693 4.767137 19 H 5.999560 6.831306 6.973098 6.495479 6.555830 20 H 4.257389 5.287962 6.399905 6.514497 6.026434 21 H 4.061244 5.749330 5.644530 4.279694 3.142778 22 O 5.402358 6.747238 6.703001 5.615846 5.108877 23 O 3.870898 5.542167 6.244487 5.647574 4.567859 11 12 13 14 15 11 H 0.000000 12 H 2.526067 0.000000 13 H 1.780297 2.487454 0.000000 14 H 2.929238 4.145105 2.266212 0.000000 15 C 4.218695 4.937187 2.662333 2.810818 0.000000 16 C 5.710296 5.467851 3.957267 4.060479 2.291378 17 C 4.930418 4.399909 3.161323 3.991430 2.289364 18 H 4.715703 5.664535 3.336933 3.628411 1.097133 19 H 6.672568 6.298697 4.944084 4.806813 3.259302 20 H 5.152174 4.099487 3.488666 4.676884 3.260899 21 H 3.548937 4.616343 2.231611 1.765571 1.101926 22 O 5.428964 5.818952 3.800523 3.454332 1.458445 23 O 3.892631 3.954874 2.158885 3.319696 1.456388 16 17 18 19 20 16 C 0.000000 17 C 1.344977 0.000000 18 H 3.025173 3.026265 0.000000 19 H 1.068373 2.250343 3.929136 0.000000 20 H 2.247793 1.069952 3.939032 2.911016 0.000000 21 H 2.963929 2.956678 1.877130 3.861067 3.850782 22 O 1.406281 2.260571 2.079732 2.062279 3.324236 23 O 2.258840 1.402718 2.083350 3.321619 2.065500 21 22 23 21 H 0.000000 22 O 2.088855 0.000000 23 O 2.077492 2.329902 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.713210 -1.143209 -0.498160 2 6 0 2.970223 0.168044 -1.092605 3 6 0 2.392436 1.274480 -0.601225 4 6 0 1.439955 1.260889 0.558739 5 6 0 1.261998 -0.106340 1.259646 6 6 0 1.930089 -1.268569 0.583754 7 1 0 3.188777 -1.999642 -0.970974 8 1 0 3.648848 0.198493 -1.942434 9 1 0 2.577055 2.258586 -1.027778 10 1 0 1.781000 2.006915 1.303472 11 1 0 1.656554 -0.039188 2.293725 12 1 0 1.737145 -2.234828 1.047256 13 1 0 0.174732 -0.322903 1.348649 14 1 0 0.444828 1.611222 0.198897 15 6 0 -2.179434 0.754143 0.727450 16 6 0 -2.858786 -0.296098 -1.192417 17 6 0 -2.291611 -1.230335 -0.408530 18 1 0 -2.876300 1.015821 1.533429 19 1 0 -3.306388 -0.249652 -2.161394 20 1 0 -2.068751 -2.274663 -0.475689 21 1 0 -1.219008 1.293483 0.696826 22 8 0 -2.863433 0.952437 -0.545298 23 8 0 -1.887438 -0.670147 0.812310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9171338 0.5405796 0.5191669 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5089435186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007757 0.003130 0.002333 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.571856047833E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9984 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 -0.000344959 -0.000101499 -0.000059103 2 6 -0.000411874 0.000176596 0.000313704 3 6 -0.000320330 0.000483342 0.000727214 4 6 0.001785130 0.001935775 -0.000089263 5 6 0.002621364 -0.002507664 -0.003172879 6 6 -0.001146600 -0.000727095 0.000524793 7 1 -0.000137536 -0.000050446 0.000001842 8 1 -0.000118922 0.000069621 -0.000070807 9 1 0.000103071 -0.000075491 0.000051974 10 1 -0.000920718 -0.000282188 0.000055408 11 1 -0.000804910 0.000507494 0.000384589 12 1 0.000151534 -0.000136421 0.000208724 13 1 0.000385567 0.002056163 -0.000110918 14 1 -0.000289636 -0.000128586 0.000026581 15 6 -0.000684328 -0.001223411 0.003299175 16 6 -0.001811025 -0.001049849 -0.000336876 17 6 0.001633861 0.000277794 0.000889628 18 1 -0.000025535 0.000111431 -0.000506879 19 1 0.000507206 0.000586609 0.000054667 20 1 -0.000524240 -0.000484834 0.000367756 21 1 -0.000608953 -0.001659190 -0.000775912 22 8 0.001115063 0.000470989 -0.000946917 23 8 -0.000153230 0.001750861 -0.000836499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299175 RMS 0.001024958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080839 RMS 0.000461989 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -7.40D-04 DEPred=-4.93D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.6223D+00 1.3189D+00 Trust test= 1.50D+00 RLast= 4.40D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00234 0.00356 0.00456 0.00831 0.01174 Eigenvalues --- 0.01312 0.01410 0.01612 0.01980 0.02013 Eigenvalues --- 0.02255 0.02390 0.02488 0.02806 0.02860 Eigenvalues --- 0.04038 0.04156 0.04990 0.05296 0.06068 Eigenvalues --- 0.06504 0.07105 0.07565 0.08055 0.08688 Eigenvalues --- 0.08841 0.09054 0.11835 0.13393 0.15626 Eigenvalues --- 0.16000 0.16002 0.16009 0.16048 0.16055 Eigenvalues --- 0.17390 0.18581 0.20806 0.21980 0.22014 Eigenvalues --- 0.27075 0.30265 0.30679 0.32446 0.33056 Eigenvalues --- 0.33587 0.33755 0.34130 0.34751 0.34973 Eigenvalues --- 0.35022 0.35097 0.35202 0.36159 0.36203 Eigenvalues --- 0.37599 0.39212 0.40534 0.44154 0.47579 Eigenvalues --- 0.54390 0.56742 0.63798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.75264591D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45539 -0.45539 Iteration 1 RMS(Cart)= 0.05340641 RMS(Int)= 0.00135859 Iteration 2 RMS(Cart)= 0.00154848 RMS(Int)= 0.00062230 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00062230 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76366 -0.00058 -0.00050 0.00002 -0.00025 2.76341 R2 2.53501 -0.00058 0.00099 -0.00103 0.00009 2.53510 R3 2.05554 -0.00014 0.00023 -0.00048 -0.00025 2.05530 R4 2.53498 -0.00065 0.00101 -0.00118 -0.00006 2.53492 R5 2.05596 -0.00009 0.00008 -0.00030 -0.00022 2.05574 R6 2.83643 -0.00104 -0.00030 -0.00228 -0.00270 2.83373 R7 2.05668 0.00004 0.00078 -0.00024 0.00055 2.05722 R8 2.92282 -0.00102 -0.00462 -0.00063 -0.00518 2.91765 R9 2.09367 0.00074 0.00068 0.00232 0.00300 2.09667 R10 2.10643 0.00060 0.00016 -0.00023 0.00033 2.10676 R11 2.83708 -0.00162 -0.00081 -0.00368 -0.00458 2.83250 R12 2.09538 0.00058 0.00073 0.00183 0.00256 2.09795 R13 2.10174 0.00125 0.00556 -0.00030 0.00515 2.10688 R14 2.05773 -0.00006 0.00004 -0.00005 -0.00001 2.05773 R15 4.07970 0.00113 0.05330 0.00711 0.06011 4.13981 R16 3.33645 -0.00013 0.02243 -0.00433 0.01811 3.35455 R17 2.07328 -0.00016 0.00047 -0.00160 -0.00113 2.07215 R18 2.08234 0.00114 0.00196 0.00131 0.00337 2.08571 R19 2.75606 -0.00049 0.00208 -0.00258 -0.00054 2.75552 R20 2.75217 0.00208 0.00047 0.00391 0.00373 2.75590 R21 2.54164 0.00005 -0.00006 -0.00022 0.00003 2.54167 R22 2.01893 -0.00004 0.00077 -0.00027 0.00049 2.01943 R23 2.65749 -0.00078 -0.00309 -0.00146 -0.00412 2.65337 R24 2.02192 -0.00070 -0.00008 -0.00200 -0.00208 2.01984 R25 2.65075 0.00105 0.00261 0.00084 0.00323 2.65398 A1 2.11087 -0.00010 -0.00061 -0.00011 -0.00069 2.11018 A2 2.04028 0.00005 0.00082 0.00016 0.00097 2.04125 A3 2.13202 0.00005 -0.00021 -0.00005 -0.00027 2.13175 A4 2.11173 -0.00004 -0.00090 0.00050 -0.00043 2.11130 A5 2.04004 0.00003 0.00095 -0.00005 0.00091 2.04095 A6 2.13141 0.00001 -0.00005 -0.00044 -0.00047 2.13094 A7 2.15189 -0.00006 0.00016 -0.00132 -0.00155 2.15034 A8 2.12843 -0.00005 -0.00110 0.00011 -0.00080 2.12763 A9 2.00283 0.00011 0.00094 0.00118 0.00232 2.00514 A10 2.01665 -0.00007 -0.00056 -0.00059 -0.00116 2.01549 A11 1.89446 0.00022 0.00229 0.00189 0.00410 1.89856 A12 1.89040 -0.00056 0.00241 -0.00733 -0.00440 1.88600 A13 1.90290 0.00001 -0.00100 0.00251 0.00166 1.90456 A14 1.89800 0.00065 0.00141 0.00633 0.00675 1.90475 A15 1.85478 -0.00028 -0.00497 -0.00315 -0.00767 1.84711 A16 2.01429 0.00031 0.00056 0.00053 0.00069 2.01498 A17 1.90513 0.00015 -0.00024 0.00454 0.00487 1.91000 A18 1.89744 -0.00016 0.00232 0.00182 0.00280 1.90024 A19 1.88429 0.00019 0.00109 0.00272 0.00367 1.88796 A20 1.89686 -0.00014 0.00121 -0.00240 0.00007 1.89693 A21 1.85982 -0.00040 -0.00550 -0.00804 -0.01349 1.84633 A22 2.15380 -0.00006 -0.00041 -0.00131 -0.00204 2.15176 A23 2.12900 -0.00006 -0.00017 -0.00036 -0.00037 2.12863 A24 2.00035 0.00011 0.00056 0.00167 0.00237 2.00272 A25 2.80911 -0.00065 0.01220 -0.00455 0.00566 2.81477 A26 2.33742 0.00051 0.01554 0.00581 0.01890 2.35632 A27 2.04573 -0.00039 -0.00881 -0.00315 -0.01189 2.03384 A28 1.88680 0.00043 0.00138 0.00476 0.00602 1.89282 A29 1.89420 0.00019 0.00381 -0.00257 0.00195 1.89615 A30 1.89438 0.00011 -0.00277 -0.00290 -0.00409 1.89029 A31 1.88130 -0.00034 0.00677 0.00340 0.00824 1.88954 A32 1.85235 0.00003 0.00047 0.00078 0.00078 1.85313 A33 2.39716 -0.00107 -0.00457 -0.00520 -0.00981 2.38735 A34 1.92825 0.00057 0.00039 0.00190 0.00221 1.93047 A35 1.95775 0.00050 0.00424 0.00333 0.00753 1.96528 A36 2.38799 -0.00011 -0.00405 0.00058 -0.00316 2.38483 A37 1.92982 -0.00010 0.00085 -0.00077 -0.00054 1.92928 A38 1.96536 0.00021 0.00322 0.00020 0.00372 1.96908 A39 2.73201 -0.00059 0.02130 -0.00275 0.01657 2.74858 A40 1.85387 0.00032 -0.00053 0.00085 -0.00024 1.85363 A41 1.61950 0.00052 0.00735 0.01449 0.01948 1.63898 A42 2.15998 -0.00008 -0.03983 -0.00486 -0.04438 2.11560 A43 1.85675 -0.00077 -0.00284 -0.00031 -0.00288 1.85387 D1 -0.04160 -0.00001 -0.00594 -0.00695 -0.01286 -0.05446 D2 3.09712 -0.00002 -0.00455 -0.00512 -0.00947 3.08765 D3 3.10514 -0.00008 -0.00729 -0.00845 -0.01591 3.08923 D4 -0.03933 -0.00009 -0.00590 -0.00662 -0.01252 -0.05185 D5 0.00373 -0.00014 -0.00267 -0.00558 -0.00852 -0.00479 D6 -3.12837 -0.00019 0.00085 -0.00541 -0.00486 -3.13324 D7 3.13990 -0.00007 -0.00124 -0.00400 -0.00531 3.13459 D8 0.00780 -0.00012 0.00228 -0.00383 -0.00165 0.00615 D9 -0.01633 0.00007 0.00022 0.00338 0.00388 -0.01244 D10 3.13539 0.00003 0.00020 0.00648 0.00693 -3.14087 D11 3.12830 0.00008 -0.00125 0.00145 0.00032 3.12861 D12 -0.00318 0.00004 -0.00127 0.00455 0.00336 0.00018 D13 0.10157 0.00001 0.01274 0.01115 0.02363 0.12521 D14 2.24456 0.00015 0.01283 0.01552 0.02822 2.27278 D15 -2.03184 -0.00037 0.00944 0.00895 0.01903 -2.01281 D16 -3.04947 0.00004 0.01275 0.00825 0.02077 -3.02870 D17 -0.90649 0.00018 0.01284 0.01262 0.02536 -0.88113 D18 1.10030 -0.00033 0.00944 0.00605 0.01617 1.11646 D19 -0.12757 -0.00017 -0.01945 -0.02152 -0.04108 -0.16865 D20 1.99765 0.00041 -0.01782 -0.01407 -0.03197 1.96569 D21 -2.26330 -0.00007 -0.02322 -0.02016 -0.04385 -2.30715 D22 -2.26607 -0.00042 -0.02129 -0.02557 -0.04697 -2.31304 D23 -0.14085 0.00016 -0.01965 -0.01812 -0.03786 -0.17871 D24 1.88138 -0.00032 -0.02505 -0.02421 -0.04974 1.83164 D25 2.00179 -0.00044 -0.01561 -0.02662 -0.04243 1.95936 D26 -2.15618 0.00013 -0.01397 -0.01917 -0.03331 -2.18949 D27 -0.13395 -0.00035 -0.01937 -0.02527 -0.04519 -0.17914 D28 2.64023 0.00018 0.01274 0.01379 0.02587 2.66610 D29 0.43589 0.00021 0.01093 0.01521 0.02580 0.46169 D30 -1.61034 0.00002 0.01404 0.01077 0.02458 -1.58576 D31 0.08236 0.00023 0.01550 0.01971 0.03553 0.11789 D32 -3.06809 0.00028 0.01221 0.01955 0.03210 -3.03599 D33 -2.05402 -0.00032 0.01460 0.01135 0.02585 -2.02817 D34 1.07871 -0.00027 0.01131 0.01119 0.02242 1.10114 D35 2.21840 0.00012 0.01987 0.02061 0.03975 2.25815 D36 -0.93205 0.00017 0.01658 0.02044 0.03632 -0.89573 D37 1.01239 0.00005 -0.02552 -0.01118 -0.03755 0.97484 D38 -1.19295 -0.00013 -0.02856 -0.01146 -0.04034 -1.23329 D39 3.06365 -0.00007 -0.02756 -0.00924 -0.03765 3.02600 D40 -1.43198 0.00067 0.06459 0.05486 0.11959 -1.31239 D41 0.52027 0.00007 0.05299 0.06364 0.11579 0.63606 D42 -1.49745 0.00067 0.06218 0.02089 0.08374 -1.41372 D43 2.89417 -0.00029 -0.04113 0.00289 -0.03930 2.85487 D44 -1.24657 0.00009 -0.04821 0.00458 -0.04318 -1.28975 D45 0.75259 0.00001 -0.04556 0.00577 -0.04011 0.71248 D46 -2.10553 0.00001 -0.03860 0.02577 -0.01312 -2.11865 D47 1.94182 0.00013 -0.02654 0.02844 0.00046 1.94228 D48 -0.07621 0.00045 -0.03330 0.02550 -0.00751 -0.08373 D49 -1.97261 0.00003 -0.00563 -0.02028 -0.02642 -1.99903 D50 2.10348 0.00011 0.03531 -0.02078 0.01446 2.11794 D51 0.25938 -0.00056 -0.00956 -0.02364 -0.03441 0.22497 D52 -1.94772 -0.00047 0.03138 -0.02413 0.00647 -1.94125 D53 2.28625 -0.00058 -0.00930 -0.02497 -0.03477 2.25148 D54 0.07916 -0.00049 0.03164 -0.02546 0.00611 0.08526 D55 0.01744 -0.00006 0.00716 -0.00561 0.00149 0.01893 D56 -3.12918 -0.00007 0.01019 -0.00399 0.00605 -3.12313 D57 -3.13156 0.00001 -0.00603 -0.00145 -0.00686 -3.13843 D58 0.00501 -0.00001 -0.00300 0.00016 -0.00231 0.00270 D59 0.04584 -0.00026 0.02316 -0.01638 0.00622 0.05206 D60 -3.10117 -0.00022 0.01361 -0.01338 -0.00006 -3.10123 D61 -1.88509 0.00029 -0.00541 0.00010 -0.00422 -1.88931 D62 -0.05380 0.00034 -0.01848 0.01630 -0.00247 -0.05627 D63 1.25279 0.00028 -0.00321 0.00130 -0.00085 1.25194 D64 3.08407 0.00033 -0.01628 0.01750 0.00090 3.08497 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.207660 0.001800 NO RMS Displacement 0.053785 0.001200 NO Predicted change in Energy=-2.194646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955601 1.186721 -0.945748 2 6 0 0.727982 -0.186993 -1.392432 3 6 0 -0.452779 -0.791242 -1.192190 4 6 0 -1.605563 -0.131136 -0.496499 5 6 0 -1.414303 1.365249 -0.167808 6 6 0 -0.029976 1.899463 -0.379799 7 1 0 1.952203 1.595381 -1.096386 8 1 0 1.556430 -0.687360 -1.889146 9 1 0 -0.638577 -1.813311 -1.517737 10 1 0 -2.515759 -0.253059 -1.119150 11 1 0 -2.116305 1.970369 -0.778983 12 1 0 0.118286 2.925929 -0.047993 13 1 0 -1.706604 1.541636 0.893551 14 1 0 -1.805572 -0.689913 0.447246 15 6 0 -2.531655 0.124047 3.054808 16 6 0 -0.641763 -0.112976 4.324702 17 6 0 -0.632740 1.139221 3.833859 18 1 0 -3.525492 0.295821 3.485121 19 1 0 -0.007273 -0.712413 4.941208 20 1 0 0.020661 1.984231 3.872150 21 1 0 -2.502067 -0.277135 2.027016 22 8 0 -1.803975 -0.792038 3.925153 23 8 0 -1.790785 1.380012 3.076652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462336 0.000000 3 C 2.440616 1.341421 0.000000 4 C 2.915156 2.500250 1.499546 0.000000 5 C 2.500702 2.915227 2.573780 1.543952 0.000000 6 C 1.341515 2.439923 2.842294 2.572825 1.498895 7 H 1.087617 2.182479 3.389555 3.999803 3.499798 8 H 2.182470 1.087850 2.129192 3.499578 4.000183 9 H 3.445108 2.127933 1.088636 2.192648 3.539394 10 H 3.762098 3.255904 2.133276 1.109512 2.176507 11 H 3.174668 3.622223 3.250316 2.181050 1.110185 12 H 2.128827 3.445218 3.930988 3.538144 2.190641 13 H 3.255199 3.760464 3.371160 2.177296 1.114915 14 H 3.617494 3.171158 2.127926 1.114849 2.180613 15 C 5.412456 5.522674 4.816272 3.678933 3.629644 16 C 5.658483 5.879396 5.561642 4.916627 4.792141 17 C 5.036836 5.560982 5.387044 4.616513 4.083536 18 H 6.364471 6.489659 5.700922 4.440914 4.352549 19 H 6.260199 6.397786 6.150063 5.697462 5.691965 20 H 4.972150 5.738496 5.794389 5.119031 4.331688 21 H 4.789120 4.704675 3.850608 2.682008 2.949222 22 O 5.937712 5.920608 5.292725 4.475172 4.643066 23 O 4.874392 5.363992 4.972688 3.883978 3.266264 6 7 8 9 10 6 C 0.000000 7 H 2.129553 0.000000 8 H 3.389169 2.448675 0.000000 9 H 3.930648 4.302193 2.494748 0.000000 10 H 3.370328 4.835281 4.167042 2.473271 0.000000 11 H 2.125357 4.098063 4.667437 4.128641 2.284494 12 H 1.088903 2.496546 4.302785 5.019302 4.265154 13 H 2.135543 4.165286 4.833137 4.267396 2.815427 14 H 3.246785 4.661142 4.094117 2.546578 1.774487 15 C 4.605109 6.285079 6.466336 5.314628 4.190989 16 C 5.153303 6.247827 6.616183 6.084838 5.759082 17 C 4.323911 5.585456 6.393875 6.112042 5.478732 18 H 5.452330 7.258388 7.461589 6.149090 4.745539 19 H 5.927524 6.754110 7.007106 6.582439 6.575063 20 H 4.253096 5.344942 6.533645 6.626221 6.029260 21 H 4.079409 5.753476 5.654733 4.289255 3.146289 22 O 5.378091 6.710029 6.716349 5.659170 5.122708 23 O 3.913737 5.609866 6.335379 5.712558 4.560403 11 12 13 14 15 11 H 0.000000 12 H 2.537880 0.000000 13 H 1.774553 2.476489 0.000000 14 H 2.945724 4.125628 2.277892 0.000000 15 C 4.275438 4.949758 2.713171 2.826501 0.000000 16 C 5.706330 5.378948 3.955304 4.089252 2.289215 17 C 4.916308 4.338795 3.156031 4.023731 2.289842 18 H 4.792964 5.716422 3.402446 3.627462 1.096534 19 H 6.660775 6.176199 4.934774 4.840463 3.260472 20 H 5.118579 4.032846 3.471510 4.713400 3.262308 21 H 3.615760 4.629421 2.285921 1.775152 1.103711 22 O 5.464187 5.770984 3.827026 3.479407 1.458160 23 O 3.914129 3.974647 2.190694 3.346429 1.458360 16 17 18 19 20 16 C 0.000000 17 C 1.344992 0.000000 18 H 3.031156 3.033308 0.000000 19 H 1.068635 2.246325 3.938856 0.000000 20 H 2.245415 1.068851 3.946609 2.900958 0.000000 21 H 2.960919 2.960596 1.871295 3.860826 3.857778 22 O 1.404102 2.260506 2.083431 2.065634 3.322616 23 O 2.259844 1.404425 2.086031 3.322006 2.068631 21 22 23 21 H 0.000000 22 O 2.086955 0.000000 23 O 2.086575 2.331937 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.707267 -1.158292 -0.507791 2 6 0 3.006365 0.157702 -1.070929 3 6 0 2.437848 1.266499 -0.574171 4 6 0 1.459580 1.249307 0.562199 5 6 0 1.267465 -0.118274 1.252562 6 6 0 1.904780 -1.284705 0.559775 7 1 0 3.165231 -2.017569 -0.992376 8 1 0 3.705184 0.190005 -1.904011 9 1 0 2.649006 2.253528 -0.981987 10 1 0 1.777154 1.996693 1.318226 11 1 0 1.667373 -0.069275 2.287059 12 1 0 1.676666 -2.255214 0.997710 13 1 0 0.175834 -0.318643 1.358531 14 1 0 0.475950 1.605529 0.176885 15 6 0 -2.191970 0.815444 0.673952 16 6 0 -2.850578 -0.342122 -1.187977 17 6 0 -2.325885 -1.237195 -0.332088 18 1 0 -2.890848 1.152395 1.448821 19 1 0 -3.275426 -0.358377 -2.168396 20 1 0 -2.131498 -2.288217 -0.329184 21 1 0 -1.220244 1.336631 0.626090 22 8 0 -2.844784 0.943550 -0.623605 23 8 0 -1.938167 -0.608259 0.862284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9159197 0.5362181 0.5140600 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0318616139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009058 0.002096 0.003463 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.575052441496E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9984 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 -0.000053923 -0.000014197 -0.000057341 2 6 -0.000102744 0.000048203 0.000283777 3 6 0.000207115 -0.000004459 -0.000076354 4 6 0.000129857 0.000712225 -0.000094437 5 6 0.000157297 -0.001107073 -0.000585708 6 6 -0.000158673 -0.000180361 -0.000019119 7 1 -0.000056258 -0.000105748 -0.000016752 8 1 -0.000023142 0.000115761 -0.000086565 9 1 0.000012538 0.000089610 0.000014671 10 1 -0.000173832 0.000024150 0.000149045 11 1 -0.000127183 -0.000003751 -0.000025226 12 1 0.000098934 -0.000098561 0.000138045 13 1 0.000660674 0.001188524 -0.000608447 14 1 -0.000227552 0.000348963 0.000534243 15 6 -0.000538960 -0.000866711 0.001590731 16 6 -0.000711937 -0.000298525 0.000568400 17 6 0.000410152 0.000331656 0.000289090 18 1 0.000215321 0.000332498 0.000265839 19 1 0.000124614 0.000073465 -0.000142658 20 1 -0.000400789 -0.000054519 0.000073112 21 1 0.000143445 -0.000590863 -0.000307393 22 8 0.000472578 0.000134412 -0.000992191 23 8 -0.000057532 -0.000074701 -0.000894761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590731 RMS 0.000433296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656089 RMS 0.000204667 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.20D-04 DEPred=-2.19D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.6223D+00 8.6864D-01 Trust test= 1.46D+00 RLast= 2.90D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00140 0.00354 0.00449 0.00673 0.01163 Eigenvalues --- 0.01280 0.01426 0.01610 0.01980 0.02012 Eigenvalues --- 0.02260 0.02388 0.02502 0.02815 0.02819 Eigenvalues --- 0.03968 0.04172 0.05011 0.05398 0.06130 Eigenvalues --- 0.06359 0.07280 0.07635 0.07966 0.08813 Eigenvalues --- 0.08881 0.09461 0.11947 0.13071 0.15808 Eigenvalues --- 0.16000 0.16002 0.16013 0.16051 0.16083 Eigenvalues --- 0.17353 0.18655 0.20816 0.21983 0.22017 Eigenvalues --- 0.26895 0.30243 0.30772 0.32495 0.33289 Eigenvalues --- 0.33755 0.34035 0.34216 0.34768 0.34972 Eigenvalues --- 0.35052 0.35096 0.35209 0.36160 0.36194 Eigenvalues --- 0.38026 0.39350 0.40538 0.44209 0.47676 Eigenvalues --- 0.54376 0.56730 0.63797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.23527209D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12932 -1.18829 0.05898 Iteration 1 RMS(Cart)= 0.09672464 RMS(Int)= 0.00383117 Iteration 2 RMS(Cart)= 0.00481603 RMS(Int)= 0.00102396 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00102392 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00102392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76341 -0.00032 -0.00021 -0.00062 -0.00036 2.76306 R2 2.53510 -0.00017 -0.00003 0.00052 0.00073 2.53583 R3 2.05530 -0.00009 -0.00031 -0.00016 -0.00046 2.05483 R4 2.53492 -0.00021 -0.00019 0.00045 0.00050 2.53542 R5 2.05574 -0.00003 -0.00026 0.00005 -0.00020 2.05554 R6 2.83373 0.00007 -0.00301 0.00318 -0.00002 2.83371 R7 2.05722 -0.00009 0.00052 -0.00031 0.00021 2.05743 R8 2.91765 -0.00061 -0.00525 -0.00356 -0.00890 2.90875 R9 2.09667 0.00006 0.00330 -0.00079 0.00251 2.09918 R10 2.10676 0.00041 0.00035 -0.00005 0.00117 2.10793 R11 2.83250 -0.00019 -0.00506 0.00263 -0.00264 2.82986 R12 2.09795 0.00009 0.00280 -0.00023 0.00257 2.10051 R13 2.10688 0.00006 0.00510 -0.00251 0.00221 2.10909 R14 2.05773 -0.00004 -0.00001 0.00002 0.00001 2.05774 R15 4.13981 0.00066 0.06098 0.01694 0.07720 4.21701 R16 3.35455 -0.00032 0.01754 -0.00324 0.01458 3.36913 R17 2.07215 -0.00004 -0.00134 0.00009 -0.00125 2.07090 R18 2.08571 0.00018 0.00355 -0.00131 0.00265 2.08836 R19 2.75552 -0.00047 -0.00088 -0.00114 -0.00188 2.75364 R20 2.75590 0.00056 0.00415 -0.00105 0.00201 2.75791 R21 2.54167 0.00026 0.00004 0.00063 0.00106 2.54273 R22 2.01943 -0.00005 0.00046 0.00006 0.00052 2.01994 R23 2.65337 -0.00026 -0.00425 -0.00055 -0.00400 2.64937 R24 2.01984 -0.00029 -0.00234 -0.00040 -0.00274 2.01709 R25 2.65398 0.00012 0.00331 -0.00123 0.00155 2.65553 A1 2.11018 -0.00005 -0.00070 -0.00061 -0.00141 2.10878 A2 2.04125 -0.00006 0.00099 -0.00060 0.00043 2.04168 A3 2.13175 0.00011 -0.00027 0.00121 0.00097 2.13273 A4 2.11130 0.00000 -0.00037 -0.00051 -0.00103 2.11027 A5 2.04095 -0.00008 0.00090 -0.00058 0.00039 2.04134 A6 2.13094 0.00007 -0.00053 0.00109 0.00063 2.13157 A7 2.15034 -0.00001 -0.00177 -0.00050 -0.00310 2.14725 A8 2.12763 0.00000 -0.00076 0.00009 -0.00027 2.12736 A9 2.00514 0.00000 0.00249 0.00037 0.00327 2.00842 A10 2.01549 -0.00006 -0.00124 -0.00140 -0.00305 2.01244 A11 1.89856 0.00009 0.00433 0.00159 0.00591 1.90446 A12 1.88600 -0.00012 -0.00528 0.00047 -0.00381 1.88219 A13 1.90456 -0.00005 0.00200 -0.00242 -0.00007 1.90449 A14 1.90475 0.00016 0.00743 0.00083 0.00687 1.91162 A15 1.84711 -0.00002 -0.00802 0.00119 -0.00623 1.84088 A16 2.01498 0.00007 0.00071 -0.00160 -0.00196 2.01302 A17 1.91000 0.00000 0.00553 -0.00251 0.00414 1.91414 A18 1.90024 -0.00018 0.00286 0.00111 0.00189 1.90213 A19 1.88796 0.00007 0.00400 -0.00059 0.00329 1.89125 A20 1.89693 0.00009 -0.00008 0.00363 0.00568 1.90261 A21 1.84633 -0.00006 -0.01453 0.00014 -0.01429 1.83204 A22 2.15176 0.00002 -0.00225 -0.00009 -0.00310 2.14866 A23 2.12863 -0.00007 -0.00039 -0.00067 -0.00068 2.12795 A24 2.00272 0.00005 0.00261 0.00074 0.00372 2.00644 A25 2.81477 -0.00040 0.00482 -0.00282 -0.00247 2.81230 A26 2.35632 0.00054 0.01933 0.01155 0.02747 2.38379 A27 2.03384 0.00020 -0.01229 0.00344 -0.00876 2.02508 A28 1.89282 0.00012 0.00662 0.00131 0.00762 1.90044 A29 1.89615 -0.00009 0.00171 -0.00366 -0.00087 1.89528 A30 1.89029 0.00003 -0.00426 -0.00011 -0.00169 1.88860 A31 1.88954 -0.00047 0.00843 -0.00183 0.00351 1.89305 A32 1.85313 0.00023 0.00082 0.00067 0.00096 1.85408 A33 2.38735 -0.00015 -0.01049 0.00048 -0.01009 2.37726 A34 1.93047 0.00006 0.00245 -0.00039 0.00223 1.93270 A35 1.96528 0.00010 0.00795 0.00001 0.00788 1.97316 A36 2.38483 0.00017 -0.00305 0.00203 -0.00051 2.38432 A37 1.92928 0.00004 -0.00073 0.00013 -0.00163 1.92765 A38 1.96908 -0.00021 0.00378 -0.00216 0.00214 1.97122 A39 2.74858 -0.00021 0.01596 0.00363 0.01681 2.76539 A40 1.85363 0.00007 -0.00021 0.00104 0.00074 1.85437 A41 1.63898 0.00056 0.02104 0.01820 0.03645 1.67544 A42 2.11560 -0.00005 -0.04496 -0.01104 -0.05579 2.05982 A43 1.85387 -0.00035 -0.00288 0.00101 -0.00041 1.85346 D1 -0.05446 -0.00001 -0.01375 -0.01040 -0.02407 -0.07853 D2 3.08765 -0.00006 -0.01011 -0.01216 -0.02194 3.06570 D3 3.08923 -0.00003 -0.01702 -0.00840 -0.02569 3.06354 D4 -0.05185 -0.00007 -0.01338 -0.01017 -0.02357 -0.07542 D5 -0.00479 -0.00003 -0.00928 -0.00065 -0.01039 -0.01518 D6 -3.13324 -0.00007 -0.00560 0.00124 -0.00491 -3.13814 D7 3.13459 -0.00002 -0.00583 -0.00276 -0.00868 3.12591 D8 0.00615 -0.00006 -0.00216 -0.00087 -0.00320 0.00295 D9 -0.01244 0.00001 0.00436 -0.00253 0.00227 -0.01017 D10 -3.14087 0.00000 0.00780 0.00090 0.00904 -3.13183 D11 3.12861 0.00005 0.00052 -0.00068 0.00003 3.12864 D12 0.00018 0.00004 0.00396 0.00275 0.00681 0.00699 D13 0.12521 0.00005 0.02504 0.02417 0.04879 0.17400 D14 2.27278 0.00002 0.03021 0.02123 0.05118 2.32396 D15 -2.01281 -0.00003 0.02027 0.02369 0.04488 -1.96793 D16 -3.02870 0.00006 0.02181 0.02096 0.04242 -2.98628 D17 -0.88113 0.00003 0.02697 0.01802 0.04481 -0.83632 D18 1.11646 -0.00002 0.01703 0.02048 0.03851 1.15497 D19 -0.16865 -0.00009 -0.04387 -0.03217 -0.07627 -0.24492 D20 1.96569 0.00005 -0.03379 -0.03608 -0.07008 1.89561 D21 -2.30715 -0.00012 -0.04651 -0.03667 -0.08383 -2.39097 D22 -2.31304 -0.00013 -0.05029 -0.03135 -0.08182 -2.39486 D23 -0.17871 0.00001 -0.04021 -0.03526 -0.07563 -0.25434 D24 1.83164 -0.00016 -0.05292 -0.03585 -0.08938 1.74227 D25 1.95936 -0.00016 -0.04589 -0.03190 -0.07810 1.88126 D26 -2.18949 -0.00003 -0.03581 -0.03580 -0.07191 -2.26140 D27 -0.17914 -0.00020 -0.04853 -0.03639 -0.08566 -0.26480 D28 2.66610 0.00002 0.02757 0.02671 0.05312 2.71922 D29 0.46169 0.00007 0.02772 0.02759 0.05497 0.51666 D30 -1.58576 0.00006 0.02594 0.02938 0.05500 -1.53076 D31 0.11789 0.00010 0.03812 0.02236 0.06099 0.17888 D32 -3.03599 0.00014 0.03467 0.02059 0.05583 -2.98016 D33 -2.02817 0.00000 0.02730 0.02724 0.05437 -1.97381 D34 1.10114 0.00004 0.02386 0.02546 0.04921 1.15035 D35 2.25815 -0.00002 0.04232 0.02552 0.06653 2.32468 D36 -0.89573 0.00002 0.03887 0.02374 0.06137 -0.83435 D37 0.97484 0.00004 -0.03910 -0.01741 -0.05835 0.91649 D38 -1.23329 0.00001 -0.04186 -0.01859 -0.06103 -1.29432 D39 3.02600 -0.00008 -0.03895 -0.01972 -0.06017 2.96583 D40 -1.31239 0.00030 0.12669 0.07228 0.19903 -1.11336 D41 0.63606 0.00024 0.12391 0.08239 0.20423 0.84029 D42 -1.41372 0.00025 0.08651 0.02417 0.11128 -1.30244 D43 2.85487 -0.00027 -0.03906 -0.00565 -0.04625 2.80862 D44 -1.28975 0.00005 -0.04252 -0.00156 -0.04373 -1.33349 D45 0.71248 0.00009 -0.03939 -0.00177 -0.04168 0.67081 D46 -2.11865 0.00036 -0.00981 0.02718 0.01707 -2.10158 D47 1.94228 0.00001 0.00396 0.02207 0.02406 1.96634 D48 -0.08373 0.00042 -0.00417 0.02391 0.02033 -0.06340 D49 -1.99903 -0.00017 -0.02910 -0.02785 -0.05755 -2.05658 D50 2.11794 -0.00024 0.01176 -0.02346 -0.01176 2.10618 D51 0.22497 -0.00030 -0.03762 -0.02724 -0.06673 0.15823 D52 -1.94125 -0.00037 0.00325 -0.02285 -0.02094 -1.96219 D53 2.25148 -0.00038 -0.03807 -0.02792 -0.06650 2.18498 D54 0.08526 -0.00045 0.00280 -0.02353 -0.02071 0.06455 D55 0.01893 -0.00016 0.00076 -0.00697 -0.00618 0.01275 D56 -3.12313 -0.00016 0.00551 -0.00838 -0.00303 -3.12616 D57 -3.13843 -0.00001 -0.00697 0.00210 -0.00378 3.14098 D58 0.00270 -0.00002 -0.00222 0.00069 -0.00063 0.00207 D59 0.05206 -0.00026 0.00402 -0.01575 -0.01264 0.03942 D60 -3.10123 -0.00015 -0.00183 -0.00902 -0.01100 -3.11223 D61 -1.88931 -0.00012 -0.00407 -0.00381 -0.00553 -1.89484 D62 -0.05627 0.00032 -0.00040 0.01467 0.01369 -0.04258 D63 1.25194 -0.00012 -0.00054 -0.00486 -0.00318 1.24876 D64 3.08497 0.00031 0.00312 0.01362 0.01604 3.10101 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.368357 0.001800 NO RMS Displacement 0.097403 0.001200 NO Predicted change in Energy=-2.153572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991987 1.123011 -0.931366 2 6 0 0.697346 -0.209874 -1.455268 3 6 0 -0.505673 -0.773603 -1.267971 4 6 0 -1.614002 -0.102758 -0.512866 5 6 0 -1.371812 1.377114 -0.165600 6 6 0 0.039301 1.851049 -0.328829 7 1 0 2.008924 1.487772 -1.054515 8 1 0 1.495046 -0.714832 -1.995523 9 1 0 -0.739330 -1.768550 -1.643274 10 1 0 -2.555957 -0.190408 -1.095105 11 1 0 -2.031327 2.020226 -0.787676 12 1 0 0.238118 2.846620 0.064910 13 1 0 -1.697925 1.561409 0.885745 14 1 0 -1.788442 -0.681951 0.424352 15 6 0 -2.520135 0.035024 3.073018 16 6 0 -0.616179 -0.019979 4.339500 17 6 0 -0.734102 1.232826 3.862959 18 1 0 -3.523275 0.106660 3.508352 19 1 0 0.079974 -0.549408 4.954023 20 1 0 -0.174265 2.139908 3.918864 21 1 0 -2.466230 -0.356110 2.040844 22 8 0 -1.695743 -0.812491 3.924736 23 8 0 -1.906323 1.358850 3.098285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462146 0.000000 3 C 2.439966 1.341687 0.000000 4 C 2.910126 2.498385 1.499536 0.000000 5 C 2.497701 2.909156 2.567295 1.539244 0.000000 6 C 1.341902 2.439117 2.840384 2.566056 1.497496 7 H 1.087371 2.182394 3.388595 3.993590 3.497397 8 H 2.182468 1.087743 2.129710 3.498441 3.992960 9 H 3.444619 2.128111 1.088746 2.194934 3.532528 10 H 3.786792 3.273237 2.138613 1.110839 2.173317 11 H 3.156908 3.586737 3.219283 2.180996 1.111545 12 H 2.128782 3.444414 3.928843 3.530298 2.191906 13 H 3.275624 3.788814 3.392969 2.175456 1.116083 14 H 3.581431 3.151979 2.125524 1.115469 2.182057 15 C 5.436342 5.560354 4.853465 3.701166 3.688970 16 C 5.628024 5.944808 5.658966 4.954589 4.776900 17 C 5.096763 5.693326 5.514017 4.658954 4.081272 18 H 6.413397 6.523141 5.717871 4.456386 4.443059 19 H 6.185997 6.447902 6.253516 5.740725 5.659480 20 H 5.091067 5.929796 5.958325 5.171328 4.324214 21 H 4.793861 4.717245 3.868636 2.704055 3.011680 22 O 5.878078 5.918993 5.327475 4.494744 4.650823 23 O 4.969297 5.474928 5.057012 3.906681 3.307413 6 7 8 9 10 6 C 0.000000 7 H 2.130259 0.000000 8 H 3.388335 2.449701 0.000000 9 H 3.928807 4.301531 2.495363 0.000000 10 H 3.389703 4.863751 4.182870 2.468027 0.000000 11 H 2.127595 4.083912 4.623284 4.093425 2.292740 12 H 1.088908 2.497065 4.302232 5.017279 4.286727 13 H 2.139401 4.184586 4.866009 4.289926 2.780080 14 H 3.213100 4.616788 4.078991 2.560548 1.771847 15 C 4.628307 6.297569 6.509537 5.354209 4.174368 16 C 5.071853 6.185456 6.713614 6.234280 5.772929 17 C 4.307137 5.636553 6.563862 6.271115 5.470571 18 H 5.518949 7.302907 7.493400 6.148660 4.713361 19 H 5.802790 6.631249 7.094081 6.758838 6.608249 20 H 4.262857 5.470475 6.776144 6.821490 6.020192 21 H 4.094458 5.745272 5.666803 4.306959 3.141605 22 O 5.310145 6.618815 6.726080 5.729879 5.130864 23 O 3.971501 5.708899 6.466556 5.798696 4.517382 11 12 13 14 15 11 H 0.000000 12 H 2.561290 0.000000 13 H 1.766920 2.464508 0.000000 14 H 2.971492 4.084967 2.292104 0.000000 15 C 4.368629 4.955981 2.791065 2.839870 0.000000 16 C 5.696754 5.217214 3.949606 4.140144 2.287367 17 C 4.891952 4.239659 3.146542 4.074558 2.290994 18 H 4.933913 5.789020 3.510878 3.625275 1.095873 19 H 6.635338 5.954950 4.916031 4.901680 3.261949 20 H 5.061079 3.939856 3.443257 4.772848 3.263296 21 H 3.719763 4.634144 2.366733 1.782868 1.105113 22 O 5.508514 5.659255 3.856277 3.504045 1.457164 23 O 3.943822 4.001681 2.231545 3.365811 1.459424 16 17 18 19 20 16 C 0.000000 17 C 1.345555 0.000000 18 H 3.026227 3.028776 0.000000 19 H 1.068908 2.242654 3.937486 0.000000 20 H 2.244400 1.067398 3.939351 2.892855 0.000000 21 H 2.969763 2.974070 1.866837 3.873904 3.874296 22 O 1.401985 2.260950 2.087603 2.069255 3.321384 23 O 2.259702 1.405244 2.085826 3.321233 2.069644 21 22 23 21 H 0.000000 22 O 2.085901 0.000000 23 O 2.091116 2.332828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.690564 -1.186923 -0.522423 2 6 0 3.066427 0.131387 -1.031006 3 6 0 2.516566 1.246826 -0.527446 4 6 0 1.487119 1.230287 0.562772 5 6 0 1.268598 -0.134264 1.240652 6 6 0 1.854377 -1.308990 0.519974 7 1 0 3.118633 -2.050377 -1.025991 8 1 0 3.803657 0.159796 -1.830299 9 1 0 2.778023 2.235802 -0.900185 10 1 0 1.762639 1.980064 1.334709 11 1 0 1.686097 -0.111581 2.270560 12 1 0 1.565045 -2.281509 0.915214 13 1 0 0.173457 -0.300625 1.377147 14 1 0 0.524267 1.589640 0.129119 15 6 0 -2.201091 0.920890 0.565073 16 6 0 -2.850110 -0.433013 -1.160548 17 6 0 -2.394570 -1.236257 -0.181876 18 1 0 -2.910955 1.372856 1.267040 19 1 0 -3.246383 -0.564179 -2.144584 20 1 0 -2.257180 -2.285269 -0.040318 21 1 0 -1.210433 1.405972 0.497489 22 8 0 -2.794984 0.911044 -0.765536 23 8 0 -2.006783 -0.477325 0.935421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9205479 0.5303324 0.5071981 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.4683996456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.018944 0.003383 0.006370 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.578418465919E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9984 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 -0.000194741 0.000314273 0.000036469 2 6 -0.000199611 -0.000281467 0.000193077 3 6 0.000441499 -0.000197476 -0.000480350 4 6 -0.001142678 -0.001720473 -0.000590451 5 6 -0.001542277 0.001232247 0.001452665 6 6 0.000770543 0.000228264 -0.000316442 7 1 0.000021852 -0.000086668 0.000068852 8 1 0.000002250 0.000068446 -0.000045793 9 1 -0.000126036 0.000331793 -0.000031763 10 1 0.000537384 0.000018147 0.000163516 11 1 0.000583559 -0.000298334 -0.000513560 12 1 -0.000061098 -0.000145767 0.000034546 13 1 0.000994745 0.000551644 -0.000440101 14 1 -0.000014468 0.000720500 0.000796327 15 6 -0.000272603 -0.000300937 -0.000635776 16 6 0.000595706 0.000992744 0.000873416 17 6 -0.000735480 -0.000678462 -0.000024644 18 1 0.000154481 0.000224580 0.000972641 19 1 -0.000287032 -0.000481020 -0.000263380 20 1 -0.000111664 0.000404012 -0.000084693 21 1 0.000635690 0.000105641 0.000117451 22 8 -0.000122841 -0.000410743 -0.000392309 23 8 0.000072821 -0.000590946 -0.000889697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720473 RMS 0.000578890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110892 RMS 0.000248762 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.37D-04 DEPred=-2.15D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 3.6223D+00 1.4670D+00 Trust test= 1.56D+00 RLast= 4.89D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00064 0.00353 0.00418 0.00611 0.01173 Eigenvalues --- 0.01264 0.01438 0.01610 0.01985 0.02013 Eigenvalues --- 0.02261 0.02391 0.02509 0.02806 0.02908 Eigenvalues --- 0.04069 0.04161 0.05072 0.05560 0.06232 Eigenvalues --- 0.06416 0.07334 0.07655 0.07951 0.08858 Eigenvalues --- 0.08976 0.09621 0.11861 0.13035 0.15998 Eigenvalues --- 0.16000 0.16012 0.16051 0.16054 0.16245 Eigenvalues --- 0.17335 0.18746 0.20790 0.21988 0.22030 Eigenvalues --- 0.28145 0.30352 0.30984 0.32609 0.33300 Eigenvalues --- 0.33764 0.34005 0.34343 0.34842 0.34987 Eigenvalues --- 0.35089 0.35098 0.35229 0.36191 0.36347 Eigenvalues --- 0.39030 0.39454 0.40755 0.44261 0.47685 Eigenvalues --- 0.54351 0.56739 0.63810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.11445638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99813 -1.02792 0.07004 -0.04025 Iteration 1 RMS(Cart)= 0.12424711 RMS(Int)= 0.01462392 Iteration 2 RMS(Cart)= 0.02930271 RMS(Int)= 0.00233598 Iteration 3 RMS(Cart)= 0.00057378 RMS(Int)= 0.00230944 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00230944 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00230944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76306 0.00024 -0.00040 0.00158 0.00233 2.76539 R2 2.53583 -0.00019 0.00082 -0.00028 0.00111 2.53693 R3 2.05483 -0.00002 -0.00044 -0.00003 -0.00046 2.05437 R4 2.53542 -0.00015 0.00059 -0.00027 0.00096 2.53638 R5 2.05554 -0.00001 -0.00019 -0.00001 -0.00020 2.05534 R6 2.83371 0.00022 0.00004 0.00033 -0.00009 2.83362 R7 2.05743 -0.00027 0.00026 -0.00098 -0.00072 2.05671 R8 2.90875 0.00111 -0.00913 0.00668 -0.00299 2.90576 R9 2.09918 -0.00054 0.00247 -0.00180 0.00067 2.09985 R10 2.10793 0.00010 0.00117 -0.00111 0.00162 2.10955 R11 2.82986 0.00050 -0.00257 0.00148 -0.00161 2.82825 R12 2.10051 -0.00023 0.00255 -0.00025 0.00230 2.10281 R13 2.10909 -0.00059 0.00254 -0.00330 -0.00118 2.10791 R14 2.05774 -0.00013 0.00001 -0.00061 -0.00059 2.05714 R15 4.21701 0.00008 0.07997 0.02048 0.09935 4.31636 R16 3.36913 -0.00045 0.01600 -0.00643 0.01004 3.37917 R17 2.07090 0.00026 -0.00117 0.00118 0.00001 2.07091 R18 2.08836 -0.00052 0.00272 -0.00239 0.00090 2.08926 R19 2.75364 -0.00010 -0.00168 -0.00017 -0.00167 2.75197 R20 2.75791 -0.00020 0.00194 -0.00080 -0.00125 2.75666 R21 2.54273 -0.00003 0.00105 -0.00051 0.00140 2.54413 R22 2.01994 -0.00010 0.00057 -0.00021 0.00036 2.02030 R23 2.64937 0.00025 -0.00414 0.00008 -0.00245 2.64692 R24 2.01709 0.00028 -0.00268 0.00087 -0.00182 2.01527 R25 2.65553 -0.00030 0.00168 -0.00123 -0.00057 2.65495 A1 2.10878 0.00015 -0.00144 0.00030 -0.00150 2.10728 A2 2.04168 -0.00013 0.00048 -0.00021 0.00044 2.04213 A3 2.13273 -0.00003 0.00096 -0.00009 0.00105 2.13378 A4 2.11027 0.00019 -0.00110 0.00023 -0.00139 2.10888 A5 2.04134 -0.00014 0.00045 -0.00017 0.00053 2.04187 A6 2.13157 -0.00004 0.00064 -0.00005 0.00085 2.13243 A7 2.14725 -0.00002 -0.00303 -0.00183 -0.00701 2.14024 A8 2.12736 0.00014 -0.00034 0.00169 0.00238 2.12975 A9 2.00842 -0.00012 0.00328 0.00010 0.00445 2.01287 A10 2.01244 -0.00012 -0.00306 -0.00317 -0.00791 2.00453 A11 1.90446 -0.00010 0.00597 0.00041 0.00660 1.91106 A12 1.88219 0.00024 -0.00346 -0.00089 -0.00137 1.88082 A13 1.90449 0.00009 -0.00021 0.00190 0.00280 1.90728 A14 1.91162 -0.00028 0.00678 -0.00132 0.00240 1.91401 A15 1.84088 0.00021 -0.00643 0.00365 -0.00211 1.83877 A16 2.01302 -0.00012 -0.00193 -0.00397 -0.00879 2.00423 A17 1.91414 -0.00002 0.00396 -0.00014 0.00622 1.92036 A18 1.90213 -0.00020 0.00201 0.00241 0.00100 1.90313 A19 1.89125 -0.00015 0.00327 -0.00448 -0.00119 1.89006 A20 1.90261 0.00022 0.00577 0.00089 0.01046 1.91307 A21 1.83204 0.00031 -0.01435 0.00625 -0.00762 1.82442 A22 2.14866 -0.00009 -0.00307 -0.00172 -0.00678 2.14188 A23 2.12795 0.00010 -0.00069 0.00108 0.00140 2.12935 A24 2.00644 -0.00002 0.00369 0.00059 0.00523 2.01167 A25 2.81230 -0.00028 -0.00156 -0.00942 -0.02317 2.78914 A26 2.38379 0.00052 0.02823 0.01267 0.03214 2.41593 A27 2.02508 0.00057 -0.00917 0.00492 -0.00411 2.02097 A28 1.90044 -0.00030 0.00755 -0.00455 0.00238 1.90282 A29 1.89528 -0.00018 -0.00059 -0.00217 -0.00037 1.89492 A30 1.88860 -0.00005 -0.00181 0.00006 0.00402 1.89262 A31 1.89305 -0.00033 0.00386 0.00082 -0.00196 1.89109 A32 1.85408 0.00027 0.00097 0.00065 0.00035 1.85444 A33 2.37726 0.00072 -0.01019 0.00391 -0.00639 2.37087 A34 1.93270 -0.00027 0.00220 -0.00091 0.00148 1.93418 A35 1.97316 -0.00045 0.00802 -0.00295 0.00496 1.97812 A36 2.38432 0.00013 -0.00077 0.00106 0.00139 2.38571 A37 1.92765 0.00037 -0.00154 0.00140 -0.00232 1.92533 A38 1.97122 -0.00050 0.00230 -0.00246 0.00093 1.97214 A39 2.76539 0.00009 0.01817 0.00351 0.01526 2.78065 A40 1.85437 -0.00013 0.00069 0.00048 0.00063 1.85500 A41 1.67544 0.00050 0.03646 0.02116 0.05201 1.72745 A42 2.05982 0.00001 -0.05788 -0.01791 -0.07536 1.98446 A43 1.85346 -0.00023 -0.00058 -0.00007 0.00195 1.85541 D1 -0.07853 -0.00004 -0.02416 -0.01566 -0.03960 -0.11813 D2 3.06570 -0.00005 -0.02202 -0.01666 -0.03799 3.02771 D3 3.06354 -0.00006 -0.02581 -0.01538 -0.04174 3.02179 D4 -0.07542 -0.00008 -0.02367 -0.01637 -0.04013 -0.11555 D5 -0.01518 0.00000 -0.01035 -0.00055 -0.01191 -0.02709 D6 -3.13814 -0.00001 -0.00468 0.00225 -0.00367 3.14137 D7 3.12591 0.00003 -0.00862 -0.00085 -0.00965 3.11626 D8 0.00295 0.00001 -0.00294 0.00195 -0.00141 0.00154 D9 -0.01017 -0.00002 0.00217 -0.00413 -0.00106 -0.01123 D10 -3.13183 -0.00002 0.00884 -0.00143 0.00807 -3.12376 D11 3.12864 0.00000 -0.00009 -0.00308 -0.00276 3.12588 D12 0.00699 -0.00001 0.00658 -0.00038 0.00637 0.01336 D13 0.17400 0.00004 0.04912 0.03594 0.08409 0.25809 D14 2.32396 -0.00001 0.05138 0.03649 0.08725 2.41121 D15 -1.96793 0.00031 0.04506 0.04052 0.08741 -1.88052 D16 -2.98628 0.00004 0.04285 0.03343 0.07551 -2.91077 D17 -0.83632 -0.00001 0.04510 0.03398 0.07868 -0.75764 D18 1.15497 0.00031 0.03879 0.03801 0.07883 1.23381 D19 -0.24492 -0.00003 -0.07662 -0.04762 -0.12456 -0.36947 D20 1.89561 -0.00034 -0.07057 -0.05655 -0.12763 1.76798 D21 -2.39097 -0.00008 -0.08442 -0.04785 -0.13281 -2.52378 D22 -2.39486 0.00012 -0.08215 -0.04738 -0.12975 -2.52461 D23 -0.25434 -0.00019 -0.07609 -0.05630 -0.13283 -0.38716 D24 1.74227 0.00006 -0.08994 -0.04760 -0.13800 1.60427 D25 1.88126 -0.00003 -0.07807 -0.05207 -0.13010 1.75116 D26 -2.26140 -0.00033 -0.07202 -0.06099 -0.13318 -2.39458 D27 -0.26480 -0.00008 -0.08587 -0.05229 -0.13835 -0.40315 D28 2.71922 -0.00015 0.05338 0.03671 0.08785 2.80708 D29 0.51666 0.00003 0.05506 0.04213 0.09707 0.61372 D30 -1.53076 -0.00005 0.05540 0.03858 0.09375 -1.43701 D31 0.17888 0.00001 0.06118 0.03244 0.09442 0.27329 D32 -2.98016 0.00003 0.05585 0.02982 0.08666 -2.89350 D33 -1.97381 0.00024 0.05478 0.03894 0.09340 -1.88041 D34 1.15035 0.00026 0.04945 0.03633 0.08564 1.23599 D35 2.32468 -0.00016 0.06698 0.03347 0.09761 2.42229 D36 -0.83435 -0.00015 0.06164 0.03085 0.08986 -0.74450 D37 0.91649 -0.00008 -0.05937 -0.03218 -0.09574 0.82075 D38 -1.29432 0.00005 -0.06224 -0.02945 -0.09253 -1.38685 D39 2.96583 -0.00004 -0.06137 -0.02790 -0.09205 2.87377 D40 -1.11336 0.00018 0.20080 0.10384 0.30436 -0.80900 D41 0.84029 0.00022 0.20508 0.11093 0.31107 1.15136 D42 -1.30244 -0.00003 0.11407 0.04219 0.15673 -1.14571 D43 2.80862 -0.00005 -0.04862 -0.01828 -0.07029 2.73832 D44 -1.33349 -0.00008 -0.04663 -0.02076 -0.06688 -1.40037 D45 0.67081 0.00005 -0.04443 -0.01954 -0.06539 0.60542 D46 -2.10158 0.00042 0.01402 0.02337 0.03675 -2.06483 D47 1.96634 -0.00006 0.02166 0.02023 0.03758 2.00391 D48 -0.06340 0.00021 0.01757 0.01891 0.03770 -0.02570 D49 -2.05658 -0.00038 -0.05716 -0.03699 -0.09547 -2.15205 D50 2.10618 -0.00052 -0.00905 -0.02612 -0.03538 2.07081 D51 0.15823 -0.00001 -0.06643 -0.03175 -0.10215 0.05609 D52 -1.96219 -0.00016 -0.01832 -0.02088 -0.04206 -2.00424 D53 2.18498 -0.00009 -0.06616 -0.03095 -0.09825 2.08673 D54 0.06455 -0.00023 -0.01806 -0.02008 -0.03816 0.02639 D55 0.01275 -0.00015 -0.00558 -0.00536 -0.01086 0.00189 D56 -3.12616 -0.00014 -0.00230 -0.00780 -0.01037 -3.13652 D57 3.14098 -0.00005 -0.00410 0.00041 -0.00137 3.13961 D58 0.00207 -0.00004 -0.00082 -0.00202 -0.00087 0.00120 D59 0.03942 -0.00012 -0.01075 -0.01092 -0.02366 0.01576 D60 -3.11223 -0.00003 -0.00977 -0.00652 -0.01654 -3.12877 D61 -1.89484 -0.00029 -0.00587 -0.00356 -0.00452 -1.89935 D62 -0.04258 0.00018 0.01211 0.01406 0.02496 -0.01762 D63 1.24876 -0.00028 -0.00343 -0.00539 -0.00415 1.24461 D64 3.10101 0.00018 0.01455 0.01224 0.02533 3.12635 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.603398 0.001800 NO RMS Displacement 0.149165 0.001200 NO Predicted change in Energy=-2.172462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039322 1.019312 -0.907334 2 6 0 0.643992 -0.234541 -1.550021 3 6 0 -0.590334 -0.734258 -1.382076 4 6 0 -1.625173 -0.063058 -0.529398 5 6 0 -1.307287 1.393789 -0.153958 6 6 0 0.139396 1.765683 -0.247532 7 1 0 2.084020 1.308457 -0.990067 8 1 0 1.393623 -0.734974 -2.158767 9 1 0 -0.899797 -1.673093 -1.837442 10 1 0 -2.610547 -0.103337 -1.041420 11 1 0 -1.889103 2.089226 -0.799013 12 1 0 0.410851 2.701383 0.238073 13 1 0 -1.678978 1.592866 0.878740 14 1 0 -1.749004 -0.671601 0.398247 15 6 0 -2.479299 -0.094848 3.091416 16 6 0 -0.594292 0.133253 4.364712 17 6 0 -0.900333 1.358007 3.896931 18 1 0 -3.475445 -0.169520 3.542047 19 1 0 0.173031 -0.282157 4.982464 20 1 0 -0.493570 2.341022 3.971172 21 1 0 -2.390860 -0.469392 2.054968 22 8 0 -1.526302 -0.815099 3.924352 23 8 0 -2.063934 1.303385 3.111497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463380 0.000000 3 C 2.440527 1.342194 0.000000 4 C 2.900671 2.494030 1.499487 0.000000 5 C 2.492866 2.899645 2.559469 1.537664 0.000000 6 C 1.342488 2.439670 2.840669 2.556842 1.496647 7 H 1.087126 2.183591 3.387998 3.981379 3.493898 8 H 2.183836 1.087637 2.130572 3.495632 3.980680 9 H 3.445915 2.129631 1.088364 2.197581 3.522206 10 H 3.820977 3.296652 2.143681 1.111194 2.174273 11 H 3.119635 3.518590 3.162092 2.185103 1.112761 12 H 2.129858 3.445473 3.928217 3.518031 2.194422 13 H 3.302753 3.825504 3.422272 2.174358 1.115460 14 H 3.512619 3.116600 2.125086 1.116326 2.183090 15 C 5.441695 5.596195 4.897874 3.720328 3.757940 16 C 5.590015 6.054146 5.811899 5.005354 4.745071 17 C 5.192103 5.881363 5.686967 4.705019 4.071436 18 H 6.449297 6.550049 5.734962 4.473422 4.561283 19 H 6.093767 6.549613 6.426080 5.801911 5.602051 20 H 5.281712 6.197672 6.174462 5.226400 4.309998 21 H 4.770495 4.718202 3.889129 2.725864 3.086249 22 O 5.769980 5.917430 5.388947 4.517878 4.643249 23 O 5.085460 5.606053 5.149339 3.913540 3.353191 6 7 8 9 10 6 C 0.000000 7 H 2.131191 0.000000 8 H 3.388096 2.453186 0.000000 9 H 3.928475 4.302424 2.498618 0.000000 10 H 3.418432 4.902526 4.204856 2.454476 0.000000 11 H 2.126880 4.053616 4.538869 4.026426 2.320899 12 H 1.088593 2.499612 4.303398 5.016134 4.316527 13 H 2.145889 4.211114 4.907766 4.318710 2.726158 14 H 3.150148 4.532120 4.051968 2.592767 1.771389 15 C 4.633326 6.281055 6.555434 5.411037 4.134928 16 C 4.947315 6.101485 6.874694 6.467065 5.774731 17 C 4.292296 5.726392 6.805460 6.486185 5.426570 18 H 5.583278 7.323396 7.518434 6.150902 4.664825 19 H 5.616728 6.469394 7.258931 7.042498 6.638333 20 H 4.304546 5.685424 7.113326 7.072350 5.965112 21 H 4.086473 5.697152 5.669957 4.338550 3.125680 22 O 5.180694 6.457199 6.748090 5.858918 5.132356 23 O 4.043694 5.833385 6.624598 5.891234 4.418639 11 12 13 14 15 11 H 0.000000 12 H 2.596166 0.000000 13 H 1.762209 2.450847 0.000000 14 H 3.012511 4.008447 2.315942 0.000000 15 C 4.500439 4.930867 2.895657 2.849410 0.000000 16 C 5.671545 4.963341 3.931796 4.208800 2.286168 17 C 4.854301 4.112311 3.125848 4.132837 2.291893 18 H 5.144241 5.853343 3.664219 3.621624 1.095879 19 H 6.580375 5.609574 4.877110 4.986074 3.262821 20 H 4.976502 3.857961 3.395300 4.839195 3.263519 21 H 3.865681 4.604836 2.478548 1.788181 1.105590 22 O 5.556698 5.450399 3.885531 3.536043 1.456278 23 O 3.992518 4.041724 2.284118 3.370679 1.458762 16 17 18 19 20 16 C 0.000000 17 C 1.346293 0.000000 18 H 3.011560 3.015043 0.000000 19 H 1.069097 2.240677 3.924139 0.000000 20 H 2.244831 1.066437 3.921550 2.889315 0.000000 21 H 2.987600 2.992305 1.864846 3.896002 3.894866 22 O 1.400689 2.261632 2.088561 2.071560 3.321119 23 O 2.258231 1.404940 2.084990 3.319409 2.069245 21 22 23 21 H 0.000000 22 O 2.088437 0.000000 23 O 2.089467 2.331899 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.660552 -1.228877 -0.534598 2 6 0 3.152789 0.081208 -0.962221 3 6 0 2.630746 1.210268 -0.458059 4 6 0 1.518877 1.208007 0.548025 5 6 0 1.261233 -0.149165 1.223387 6 6 0 1.772886 -1.334895 0.466943 7 1 0 3.044675 -2.097338 -1.063811 8 1 0 3.949584 0.091584 -1.702467 9 1 0 2.970669 2.194685 -0.774143 10 1 0 1.722737 1.973000 1.327754 11 1 0 1.714235 -0.161213 2.239695 12 1 0 1.392979 -2.298620 0.801516 13 1 0 0.166426 -0.263982 1.403570 14 1 0 0.591289 1.552569 0.031265 15 6 0 -2.194134 1.056993 0.370317 16 6 0 -2.864301 -0.576877 -1.081547 17 6 0 -2.497517 -1.193139 0.057837 18 1 0 -2.914852 1.662090 0.931899 19 1 0 -3.235547 -0.885739 -2.035354 20 1 0 -2.444201 -2.196627 0.414846 21 1 0 -1.179048 1.484335 0.273842 22 8 0 -2.719408 0.811461 -0.965552 23 8 0 -2.083809 -0.248447 1.011912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9414900 0.5228552 0.4993613 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.9311074506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.033724 0.004696 0.009171 Ang= 4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.581915320257E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9984 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 -0.000505985 0.000137890 0.000005795 2 6 -0.000261554 -0.000116629 0.000310974 3 6 0.001020407 -0.000080736 -0.000609392 4 6 -0.002234231 -0.002262261 -0.000425401 5 6 -0.002779593 0.002028710 0.002085091 6 6 0.001790632 0.000160628 -0.000563879 7 1 0.000041441 -0.000152460 0.000094438 8 1 0.000007414 0.000114874 0.000023648 9 1 -0.000124118 0.000484550 -0.000103178 10 1 0.000961874 0.000263803 0.000259025 11 1 0.000810469 -0.000909413 -0.000757378 12 1 -0.000137648 -0.000184817 -0.000086110 13 1 0.001008433 -0.000012285 0.000027606 14 1 0.000168619 0.000908666 0.000715871 15 6 -0.000403483 -0.000135905 -0.002212765 16 6 0.001339001 0.002229444 0.000751315 17 6 -0.000857878 -0.002152672 -0.000002968 18 1 0.000032800 0.000084592 0.001178734 19 1 -0.000472318 -0.000900130 -0.000283602 20 1 0.000031821 0.000661359 -0.000114992 21 1 0.000982814 0.000227086 0.000406481 22 8 -0.000222634 -0.000900573 0.000225417 23 8 -0.000196284 0.000506278 -0.000924729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779593 RMS 0.000946070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256677 RMS 0.000358686 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.50D-04 DEPred=-2.17D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 3.6223D+00 2.3139D+00 Trust test= 1.61D+00 RLast= 7.71D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00348 0.00395 0.00628 0.01188 Eigenvalues --- 0.01278 0.01470 0.01612 0.01989 0.02015 Eigenvalues --- 0.02264 0.02391 0.02511 0.02805 0.03050 Eigenvalues --- 0.04135 0.04200 0.05151 0.05563 0.06397 Eigenvalues --- 0.06647 0.07365 0.07621 0.07953 0.08904 Eigenvalues --- 0.09079 0.09506 0.11637 0.12947 0.15997 Eigenvalues --- 0.16000 0.16015 0.16051 0.16056 0.16249 Eigenvalues --- 0.17293 0.18851 0.20676 0.21983 0.22098 Eigenvalues --- 0.28010 0.30436 0.31190 0.32750 0.33326 Eigenvalues --- 0.33762 0.34038 0.34404 0.34893 0.34990 Eigenvalues --- 0.35085 0.35105 0.35232 0.36188 0.36423 Eigenvalues --- 0.38966 0.39394 0.40698 0.44231 0.47759 Eigenvalues --- 0.54304 0.56816 0.63790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.44669955D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55751 -2.40467 0.41753 0.82912 -0.39949 Iteration 1 RMS(Cart)= 0.14182410 RMS(Int)= 0.02377081 Iteration 2 RMS(Cart)= 0.04885036 RMS(Int)= 0.00294848 Iteration 3 RMS(Cart)= 0.00143839 RMS(Int)= 0.00278113 Iteration 4 RMS(Cart)= 0.00000918 RMS(Int)= 0.00278113 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00278113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76539 -0.00020 0.00360 -0.00315 0.00188 2.76727 R2 2.53693 -0.00046 0.00193 -0.00218 0.00050 2.53744 R3 2.05437 -0.00001 -0.00002 -0.00052 -0.00054 2.05383 R4 2.53638 -0.00037 0.00197 -0.00218 0.00058 2.53696 R5 2.05534 -0.00006 0.00002 -0.00069 -0.00066 2.05467 R6 2.83362 0.00058 0.00077 0.00193 0.00211 2.83573 R7 2.05671 -0.00034 -0.00085 -0.00124 -0.00209 2.05462 R8 2.90576 0.00110 0.00106 0.00001 -0.00007 2.90569 R9 2.09985 -0.00098 -0.00177 -0.00195 -0.00372 2.09613 R10 2.10955 -0.00030 0.00153 -0.00293 -0.00075 2.10880 R11 2.82825 0.00126 0.00100 0.00411 0.00449 2.83274 R12 2.10281 -0.00055 0.00094 -0.00092 0.00002 2.10284 R13 2.10791 -0.00072 -0.00104 -0.00373 -0.00450 2.10342 R14 2.05714 -0.00023 -0.00089 -0.00094 -0.00183 2.05531 R15 4.31636 -0.00040 0.11027 0.00518 0.11528 4.43164 R16 3.37917 -0.00065 0.01518 -0.01521 -0.00011 3.37906 R17 2.07091 0.00045 0.00197 0.00028 0.00225 2.07316 R18 2.08926 -0.00095 -0.00057 -0.00268 -0.00335 2.08591 R19 2.75197 0.00037 0.00104 -0.00020 0.00090 2.75287 R20 2.75666 -0.00005 -0.00484 0.00400 -0.00274 2.75392 R21 2.54413 -0.00044 0.00121 -0.00162 0.00032 2.54445 R22 2.02030 -0.00015 0.00058 -0.00076 -0.00018 2.02012 R23 2.64692 0.00055 -0.00137 0.00072 0.00062 2.64754 R24 2.01527 0.00061 0.00032 0.00046 0.00078 2.01606 R25 2.65495 -0.00004 -0.00130 0.00089 -0.00117 2.65378 A1 2.10728 0.00022 -0.00138 -0.00027 -0.00232 2.10496 A2 2.04213 -0.00020 0.00063 -0.00083 0.00012 2.04225 A3 2.13378 -0.00003 0.00075 0.00111 0.00219 2.13597 A4 2.10888 0.00025 -0.00190 -0.00002 -0.00288 2.10600 A5 2.04187 -0.00022 0.00094 -0.00099 0.00043 2.04230 A6 2.13243 -0.00003 0.00095 0.00102 0.00246 2.13488 A7 2.14024 0.00013 -0.00749 -0.00084 -0.01130 2.12894 A8 2.12975 0.00005 0.00331 0.00001 0.00480 2.13454 A9 2.01287 -0.00018 0.00399 0.00086 0.00636 2.01922 A10 2.00453 -0.00029 -0.00973 -0.00476 -0.01785 1.98668 A11 1.91106 0.00006 0.00552 0.00468 0.01085 1.92191 A12 1.88082 0.00028 0.00509 -0.00366 0.00629 1.88710 A13 1.90728 -0.00004 0.00283 -0.00168 0.00316 1.91044 A14 1.91401 -0.00029 -0.00374 0.00113 -0.00598 1.90804 A15 1.83877 0.00034 0.00093 0.00516 0.00529 1.84406 A16 2.00423 -0.00030 -0.01184 -0.00440 -0.02005 1.98418 A17 1.92036 -0.00027 0.00387 -0.00624 -0.00049 1.91987 A18 1.90313 -0.00002 0.00079 0.00406 0.00352 1.90665 A19 1.89006 -0.00006 -0.00525 0.00094 -0.00415 1.88591 A20 1.91307 0.00019 0.01251 -0.00039 0.01408 1.92715 A21 1.82442 0.00053 0.00122 0.00708 0.00962 1.83404 A22 2.14188 -0.00003 -0.00741 -0.00118 -0.01126 2.13062 A23 2.12935 0.00010 0.00277 -0.00011 0.00400 2.13335 A24 2.01167 -0.00007 0.00447 0.00133 0.00708 2.01875 A25 2.78914 -0.00034 -0.02572 -0.01698 -0.05820 2.73093 A26 2.41593 0.00039 0.03231 0.00393 0.02135 2.43728 A27 2.02097 0.00066 -0.00160 0.00495 0.00319 2.02415 A28 1.90282 -0.00047 -0.00412 -0.00314 -0.00792 1.89490 A29 1.89492 -0.00017 0.00267 -0.00253 0.00268 1.89760 A30 1.89262 -0.00011 0.00703 -0.00510 0.00791 1.90053 A31 1.89109 -0.00016 -0.00362 0.00442 -0.00639 1.88470 A32 1.85444 0.00023 -0.00018 0.00122 0.00033 1.85477 A33 2.37087 0.00125 -0.00120 0.00529 0.00393 2.37480 A34 1.93418 -0.00040 -0.00018 -0.00110 -0.00111 1.93307 A35 1.97812 -0.00085 0.00153 -0.00419 -0.00282 1.97531 A36 2.38571 -0.00010 0.00040 -0.00040 0.00081 2.38652 A37 1.92533 0.00075 -0.00125 0.00355 0.00068 1.92601 A38 1.97214 -0.00065 0.00086 -0.00315 -0.00149 1.97066 A39 2.78065 0.00017 0.02109 -0.00608 0.00756 2.78821 A40 1.85500 -0.00014 0.00000 0.00035 -0.00012 1.85488 A41 1.72745 0.00027 0.04821 0.01317 0.05452 1.78197 A42 1.98446 0.00005 -0.08598 -0.01042 -0.09597 1.88849 A43 1.85541 -0.00044 0.00214 -0.00353 0.00060 1.85601 D1 -0.11813 -0.00007 -0.04098 -0.01295 -0.05365 -0.17178 D2 3.02771 -0.00011 -0.04050 -0.01790 -0.05769 2.97002 D3 3.02179 -0.00004 -0.04282 -0.01089 -0.05428 2.96751 D4 -0.11555 -0.00008 -0.04233 -0.01584 -0.05832 -0.17387 D5 -0.02709 0.00011 -0.00843 0.00377 -0.00575 -0.03284 D6 3.14137 0.00011 0.00128 0.00145 0.00138 -3.14043 D7 3.11626 0.00008 -0.00649 0.00161 -0.00509 3.11117 D8 0.00154 0.00009 0.00322 -0.00071 0.00204 0.00358 D9 -0.01123 -0.00009 -0.00505 -0.00507 -0.00927 -0.02050 D10 -3.12376 -0.00010 0.00211 -0.00637 -0.00369 -3.12745 D11 3.12588 -0.00005 -0.00556 0.00014 -0.00502 3.12087 D12 0.01336 -0.00006 0.00160 -0.00116 0.00056 0.01392 D13 0.25809 0.00011 0.09066 0.02918 0.11864 0.37673 D14 2.41121 -0.00010 0.09168 0.02718 0.11824 2.52946 D15 -1.88052 0.00047 0.09822 0.03369 0.13357 -1.74695 D16 -2.91077 0.00012 0.08394 0.03039 0.11341 -2.79735 D17 -0.75764 -0.00009 0.08496 0.02839 0.11301 -0.64463 D18 1.23381 0.00048 0.09150 0.03490 0.12834 1.36215 D19 -0.36947 0.00006 -0.12880 -0.03482 -0.16347 -0.53294 D20 1.76798 -0.00044 -0.14132 -0.04165 -0.18348 1.58450 D21 -2.52378 0.00004 -0.13736 -0.03432 -0.17027 -2.69405 D22 -2.52461 0.00022 -0.13127 -0.03622 -0.16728 -2.69189 D23 -0.38716 -0.00028 -0.14379 -0.04305 -0.18729 -0.57446 D24 1.60427 0.00020 -0.13983 -0.03572 -0.17408 1.43018 D25 1.75116 0.00000 -0.13193 -0.04209 -0.17206 1.57909 D26 -2.39458 -0.00050 -0.14445 -0.04891 -0.19207 -2.58665 D27 -0.40315 -0.00002 -0.14049 -0.04159 -0.17886 -0.58201 D28 2.80708 -0.00034 0.09189 0.03045 0.12090 2.92798 D29 0.61372 0.00002 0.10312 0.03809 0.14275 0.75647 D30 -1.43701 0.00002 0.10118 0.03668 0.13915 -1.29786 D31 0.27329 -0.00010 0.09372 0.02072 0.11476 0.38806 D32 -2.89350 -0.00010 0.08460 0.02288 0.10805 -2.78545 D33 -1.88041 0.00050 0.10111 0.03124 0.13218 -1.74823 D34 1.23599 0.00050 0.09199 0.03339 0.12547 1.36145 D35 2.42229 -0.00020 0.09602 0.02258 0.11571 2.53800 D36 -0.74450 -0.00020 0.08690 0.02474 0.10899 -0.63551 D37 0.82075 -0.00020 -0.10594 -0.02697 -0.13656 0.68419 D38 -1.38685 0.00006 -0.10014 -0.02396 -0.12334 -1.51019 D39 2.87377 -0.00024 -0.10040 -0.02856 -0.13031 2.74346 D40 -0.80900 0.00017 0.31071 0.07408 0.38381 -0.42519 D41 1.15136 -0.00018 0.30821 0.07348 0.37693 1.52829 D42 -1.14571 -0.00011 0.16841 0.03078 0.19940 -0.94631 D43 2.73832 0.00005 -0.08950 -0.02023 -0.11394 2.62439 D44 -1.40037 -0.00018 -0.09086 -0.02489 -0.11583 -1.51619 D45 0.60542 -0.00006 -0.08928 -0.02380 -0.11468 0.49074 D46 -2.06483 0.00029 0.01455 0.01833 0.03177 -2.03306 D47 2.00391 -0.00015 0.01466 0.01772 0.02776 2.03167 D48 -0.02570 -0.00002 0.01552 0.01446 0.03113 0.00544 D49 -2.15205 -0.00049 -0.09353 -0.02743 -0.12333 -2.27537 D50 2.07081 -0.00051 -0.02038 -0.02032 -0.04071 2.03010 D51 0.05609 0.00011 -0.09616 -0.02001 -0.12183 -0.06574 D52 -2.00424 0.00009 -0.02301 -0.01290 -0.03921 -2.04345 D53 2.08673 0.00002 -0.08991 -0.02315 -0.11560 1.97113 D54 0.02639 0.00000 -0.01676 -0.01603 -0.03298 -0.00659 D55 0.00189 -0.00006 -0.00605 -0.00273 -0.00889 -0.00700 D56 -3.13652 -0.00006 -0.00724 -0.00383 -0.01140 3.13526 D57 3.13961 -0.00001 -0.00127 -0.00158 -0.00073 3.13888 D58 0.00120 -0.00002 -0.00246 -0.00268 -0.00324 -0.00204 D59 0.01576 0.00002 -0.00850 -0.00766 -0.01802 -0.00226 D60 -3.12877 0.00006 -0.00448 -0.00677 -0.01184 -3.14061 D61 -1.89935 -0.00009 -0.00528 0.00297 0.00155 -1.89780 D62 -0.01762 0.00001 0.01214 0.01188 0.02306 0.00544 D63 1.24461 -0.00010 -0.00622 0.00214 -0.00032 1.24429 D64 3.12635 0.00000 0.01120 0.01106 0.02119 -3.13565 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.776971 0.001800 NO RMS Displacement 0.182736 0.001200 NO Predicted change in Energy=-1.609598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085450 0.883425 -0.886702 2 6 0 0.570616 -0.245093 -1.665024 3 6 0 -0.696262 -0.661786 -1.511079 4 6 0 -1.630463 -0.018939 -0.528311 5 6 0 -1.224492 1.409068 -0.127958 6 6 0 0.255742 1.644139 -0.154660 7 1 0 2.155815 1.066544 -0.931494 8 1 0 1.257803 -0.718911 -2.361773 9 1 0 -1.102115 -1.504476 -2.065409 10 1 0 -2.663052 -0.009734 -0.933351 11 1 0 -1.703130 2.146279 -0.810371 12 1 0 0.609232 2.488871 0.432194 13 1 0 -1.635937 1.638298 0.880562 14 1 0 -1.670390 -0.660848 0.383642 15 6 0 -2.400854 -0.238300 3.105270 16 6 0 -0.601800 0.329766 4.397459 17 6 0 -1.119728 1.477168 3.919771 18 1 0 -3.363957 -0.482124 3.570609 19 1 0 0.218674 0.058767 5.026865 20 1 0 -0.904725 2.519086 3.999470 21 1 0 -2.259373 -0.596277 2.070743 22 8 0 -1.333628 -0.773779 3.939790 23 8 0 -2.233449 1.209362 3.107351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464375 0.000000 3 C 2.439677 1.342502 0.000000 4 C 2.884249 2.487572 1.500605 0.000000 5 C 2.487534 2.884654 2.545679 1.537627 0.000000 6 C 1.342753 2.439168 2.839625 2.542286 1.499022 7 H 1.086839 2.184334 3.384876 3.959385 3.491341 8 H 2.184725 1.087286 2.131975 3.491938 3.959800 9 H 3.446283 2.131756 1.087256 2.201963 3.501061 10 H 3.853722 3.323755 2.151093 1.109225 2.175111 11 H 3.062157 3.408667 3.064311 2.184722 1.112773 12 H 2.131601 3.445921 3.925208 3.496844 2.200520 13 H 3.331516 3.859539 3.448669 2.175175 1.113080 14 H 3.404880 3.064636 2.130467 1.115930 2.178327 15 C 5.417419 5.620088 4.939195 3.720824 3.814632 16 C 5.574559 6.201510 5.991905 5.044101 4.693830 17 C 5.321421 6.083863 5.852228 4.720659 4.049657 18 H 6.444344 6.553541 5.742162 4.474448 4.672613 19 H 6.033376 6.708023 6.640859 5.855367 5.520710 20 H 5.523664 6.473316 6.366125 5.241094 4.286031 21 H 4.703599 4.699801 3.908588 2.735677 3.150662 22 O 5.647415 5.943030 5.489148 4.541125 4.617717 23 O 5.203247 5.723092 5.214789 3.884630 3.394864 6 7 8 9 10 6 C 0.000000 7 H 2.132454 0.000000 8 H 3.385185 2.457636 0.000000 9 H 3.925368 4.302326 2.504827 0.000000 10 H 3.443982 4.937596 4.232780 2.439740 0.000000 11 H 2.125860 4.008984 4.402646 3.906962 2.363253 12 H 1.087623 2.504910 4.303111 5.011342 4.337693 13 H 2.156425 4.241206 4.943977 4.340592 2.657301 14 H 3.051675 4.399239 4.014348 2.651885 1.773076 15 C 4.607410 6.225858 6.595857 5.479584 4.053572 16 C 4.815054 6.045248 7.088376 6.736722 5.725518 17 C 4.303579 5.867926 7.066344 6.686770 5.305235 18 H 5.612562 7.289388 7.523955 6.158395 4.582584 19 H 5.418762 6.345878 7.501769 7.381636 6.620665 20 H 4.401025 5.982573 7.458322 7.280850 5.815442 21 H 4.037040 5.592162 5.659750 4.389969 3.087325 22 O 5.013676 6.268365 6.813826 6.053918 5.108682 23 O 4.126236 5.966430 6.768929 5.949981 4.242408 11 12 13 14 15 11 H 0.000000 12 H 2.647330 0.000000 13 H 1.766866 2.442395 0.000000 14 H 3.050689 3.888414 2.352485 0.000000 15 C 4.637379 4.862450 3.009327 2.849453 0.000000 16 C 5.624424 4.674576 3.892334 4.270121 2.286712 17 C 4.812724 4.021945 3.086945 4.168759 2.290748 18 H 5.372135 5.870493 3.836482 3.613429 1.097068 19 H 6.490328 5.212383 4.808984 5.064180 3.262315 20 H 4.889889 3.875363 3.322356 4.875698 3.262082 21 H 4.016446 4.520163 2.607399 1.788122 1.103816 22 O 5.588140 5.169412 3.907478 3.573843 1.456754 23 O 4.062954 4.107851 2.345122 3.351613 1.457311 16 17 18 19 20 16 C 0.000000 17 C 1.346465 0.000000 18 H 2.995390 2.999551 0.000000 19 H 1.069004 2.242507 3.904931 0.000000 20 H 2.245725 1.066851 3.903717 2.893222 0.000000 21 H 3.003117 3.002810 1.866208 3.912601 3.906474 22 O 1.401016 2.261176 2.084129 2.069904 3.321216 23 O 2.258394 1.404322 2.086572 3.319835 2.068033 21 22 23 21 H 0.000000 22 O 2.093286 0.000000 23 O 2.082200 2.331411 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.636201 -1.270297 -0.526821 2 6 0 3.253666 0.014419 -0.862428 3 6 0 2.751931 1.162175 -0.379488 4 6 0 1.533549 1.190762 0.496037 5 6 0 1.242513 -0.145248 1.199366 6 6 0 1.685993 -1.345776 0.418903 7 1 0 2.981097 -2.142261 -1.076316 8 1 0 4.124833 -0.011164 -1.512508 9 1 0 3.181162 2.131301 -0.621729 10 1 0 1.627454 1.994823 1.254357 11 1 0 1.748350 -0.171883 2.190165 12 1 0 1.210641 -2.285740 0.689888 13 1 0 0.155020 -0.210444 1.427522 14 1 0 0.658458 1.473609 -0.136032 15 6 0 -2.164921 1.162285 0.089785 16 6 0 -2.900043 -0.751707 -0.922774 17 6 0 -2.608212 -1.069739 0.352630 18 1 0 -2.881350 1.916096 0.439149 19 1 0 -3.265199 -1.272680 -1.781853 20 1 0 -2.640114 -1.944935 0.961880 21 1 0 -1.127335 1.510870 -0.052740 22 8 0 -2.652118 0.605719 -1.165207 23 8 0 -2.142517 0.060678 1.043575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9914534 0.5144388 0.4918012 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.6399704689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998678 0.050392 0.005014 0.008776 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.584712047204E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9984 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 -0.000296301 0.000179904 0.000066590 2 6 -0.000233548 -0.000098157 0.000061597 3 6 0.000750030 -0.000313304 -0.000131242 4 6 -0.001966750 -0.001308541 0.000016708 5 6 -0.001514423 0.001947712 0.001121174 6 6 0.001126233 0.000132828 -0.000234695 7 1 0.000073668 -0.000115259 0.000092404 8 1 0.000045155 0.000029287 0.000030337 9 1 -0.000060690 0.000330951 -0.000039861 10 1 0.000667527 0.000217868 0.000034027 11 1 0.000320434 -0.000703318 -0.000317029 12 1 -0.000204117 -0.000140986 -0.000115060 13 1 0.000739886 -0.000233501 0.000292790 14 1 0.000072971 0.000092019 0.000425596 15 6 -0.000774071 -0.000641875 -0.001636754 16 6 0.000684248 0.002060397 0.000152227 17 6 0.000158705 -0.001953254 0.000198930 18 1 0.000000579 0.000273627 0.000552565 19 1 -0.000283967 -0.000695144 -0.000153053 20 1 -0.000009934 0.000431965 -0.000055960 21 1 0.001256151 -0.000318257 -0.000042029 22 8 0.000043330 -0.000662273 0.000143909 23 8 -0.000595117 0.001487310 -0.000463170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060397 RMS 0.000720494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151817 RMS 0.000283227 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -2.80D-04 DEPred=-1.61D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.8915D+00 3.0338D+00 Trust test= 1.74D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00335 0.00399 0.00644 0.01152 Eigenvalues --- 0.01228 0.01483 0.01618 0.01990 0.02022 Eigenvalues --- 0.02267 0.02392 0.02514 0.02808 0.03243 Eigenvalues --- 0.04073 0.04304 0.05231 0.05523 0.06520 Eigenvalues --- 0.06574 0.07374 0.07473 0.07877 0.08889 Eigenvalues --- 0.09212 0.09286 0.11519 0.12746 0.15759 Eigenvalues --- 0.15994 0.16000 0.16015 0.16055 0.16060 Eigenvalues --- 0.17195 0.18707 0.20409 0.21973 0.22076 Eigenvalues --- 0.27665 0.30318 0.31552 0.32763 0.33220 Eigenvalues --- 0.33751 0.33919 0.34047 0.34795 0.34966 Eigenvalues --- 0.35016 0.35096 0.35204 0.36163 0.36210 Eigenvalues --- 0.38478 0.39427 0.40625 0.44238 0.47692 Eigenvalues --- 0.54213 0.56776 0.63713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.75792780D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35635 -0.97712 0.29387 0.63766 -0.31074 Iteration 1 RMS(Cart)= 0.03942579 RMS(Int)= 0.00276463 Iteration 2 RMS(Cart)= 0.00079655 RMS(Int)= 0.00271721 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00271721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00271721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76727 0.00003 -0.00074 0.00078 -0.00130 2.76597 R2 2.53744 -0.00024 -0.00072 0.00023 -0.00115 2.53628 R3 2.05383 0.00005 0.00017 0.00015 0.00032 2.05414 R4 2.53696 -0.00019 -0.00057 0.00028 -0.00109 2.53588 R5 2.05467 0.00000 -0.00011 0.00017 0.00005 2.05472 R6 2.83573 0.00038 -0.00002 0.00170 0.00216 2.83789 R7 2.05462 -0.00021 -0.00020 -0.00035 -0.00054 2.05407 R8 2.90569 0.00115 0.00313 0.00325 0.00729 2.91298 R9 2.09613 -0.00063 -0.00163 -0.00075 -0.00238 2.09376 R10 2.10880 -0.00025 -0.00155 0.00000 -0.00300 2.10580 R11 2.83274 0.00069 0.00204 0.00115 0.00381 2.83655 R12 2.10284 -0.00041 -0.00146 -0.00056 -0.00202 2.10081 R13 2.10342 -0.00056 0.00001 -0.00207 -0.00190 2.10151 R14 2.05531 -0.00024 -0.00029 -0.00040 -0.00069 2.05462 R15 4.43164 -0.00056 -0.02715 -0.00603 -0.03235 4.39929 R16 3.37906 -0.00085 -0.00541 -0.01414 -0.01998 3.35908 R17 2.07316 0.00017 0.00085 -0.00034 0.00051 2.07367 R18 2.08591 -0.00046 -0.00157 -0.00026 -0.00218 2.08373 R19 2.75287 0.00027 0.00181 -0.00064 0.00101 2.75387 R20 2.75392 0.00073 0.00030 0.00201 0.00485 2.75876 R21 2.54445 -0.00063 -0.00109 -0.00074 -0.00269 2.54175 R22 2.02012 -0.00013 -0.00030 -0.00017 -0.00047 2.01966 R23 2.64754 0.00047 0.00177 0.00026 0.00041 2.64795 R24 2.01606 0.00042 0.00166 0.00020 0.00186 2.01791 R25 2.65378 0.00029 0.00044 0.00005 0.00150 2.65528 A1 2.10496 0.00015 0.00035 0.00004 0.00110 2.10606 A2 2.04225 -0.00012 -0.00007 -0.00023 -0.00066 2.04159 A3 2.13597 -0.00004 -0.00028 0.00019 -0.00044 2.13553 A4 2.10600 0.00018 0.00004 0.00031 0.00121 2.10721 A5 2.04230 -0.00015 -0.00002 -0.00045 -0.00091 2.04139 A6 2.13488 -0.00003 -0.00001 0.00015 -0.00030 2.13458 A7 2.12894 0.00007 0.00086 0.00008 0.00363 2.13257 A8 2.13454 0.00004 0.00007 0.00013 -0.00113 2.13342 A9 2.01922 -0.00011 -0.00085 -0.00015 -0.00234 2.01688 A10 1.98668 -0.00020 -0.00082 -0.00098 0.00143 1.98812 A11 1.92191 0.00016 -0.00089 0.00047 -0.00103 1.92088 A12 1.88710 -0.00021 0.00297 -0.00547 -0.00675 1.88035 A13 1.91044 -0.00010 -0.00007 -0.00020 -0.00208 1.90836 A14 1.90804 0.00013 -0.00377 0.00386 0.00283 1.91087 A15 1.84406 0.00026 0.00285 0.00257 0.00595 1.85001 A16 1.98418 -0.00021 -0.00083 -0.00010 0.00305 1.98723 A17 1.91987 -0.00023 -0.00387 -0.00176 -0.00794 1.91193 A18 1.90665 0.00016 0.00089 0.00191 0.00439 1.91104 A19 1.88591 0.00008 -0.00068 0.00078 -0.00035 1.88556 A20 1.92715 -0.00008 -0.00331 -0.00156 -0.00726 1.91989 A21 1.83404 0.00032 0.00863 0.00075 0.00840 1.84244 A22 2.13062 0.00002 0.00058 0.00027 0.00348 2.13410 A23 2.13335 0.00012 0.00067 0.00034 -0.00033 2.13302 A24 2.01875 -0.00014 -0.00120 -0.00049 -0.00298 2.01577 A25 2.73093 -0.00037 -0.00379 -0.00727 0.00464 2.73557 A26 2.43728 -0.00012 -0.01546 0.00051 -0.00277 2.43451 A27 2.02415 0.00040 0.00286 0.00345 0.00668 2.03084 A28 1.89490 -0.00008 -0.00492 0.00178 -0.00245 1.89245 A29 1.89760 -0.00028 0.00208 -0.00418 -0.00486 1.89275 A30 1.90053 -0.00032 -0.00039 -0.00496 -0.01213 1.88840 A31 1.88470 0.00027 0.00035 0.00401 0.01141 1.89611 A32 1.85477 -0.00003 -0.00017 -0.00040 0.00097 1.85575 A33 2.37480 0.00081 0.00561 0.00189 0.00758 2.38238 A34 1.93307 -0.00010 -0.00136 -0.00027 -0.00170 1.93137 A35 1.97531 -0.00071 -0.00432 -0.00163 -0.00587 1.96943 A36 2.38652 -0.00014 -0.00139 0.00051 -0.00203 2.38448 A37 1.92601 0.00055 0.00205 0.00070 0.00504 1.93105 A38 1.97066 -0.00041 -0.00065 -0.00120 -0.00300 1.96765 A39 2.78821 -0.00009 -0.00712 -0.00529 -0.00582 2.78240 A40 1.85488 0.00000 -0.00075 0.00055 0.00052 1.85540 A41 1.78197 0.00001 -0.01872 0.00469 -0.00860 1.77337 A42 1.88849 -0.00005 0.01703 -0.00006 0.01721 1.90571 A43 1.85601 -0.00042 -0.00175 -0.00065 -0.00485 1.85116 D1 -0.17178 -0.00006 0.00934 -0.00197 0.00700 -0.16479 D2 2.97002 -0.00008 0.00725 -0.00301 0.00355 2.97357 D3 2.96751 -0.00005 0.01003 -0.00260 0.00789 2.97541 D4 -0.17387 -0.00007 0.00794 -0.00363 0.00445 -0.16942 D5 -0.03284 0.00009 0.00609 0.00306 0.01015 -0.02269 D6 -3.14043 0.00006 0.00286 -0.00107 0.00314 -3.13729 D7 3.11117 0.00009 0.00537 0.00372 0.00920 3.12037 D8 0.00358 0.00005 0.00214 -0.00041 0.00219 0.00577 D9 -0.02050 -0.00010 -0.00218 -0.00075 -0.00372 -0.02423 D10 -3.12745 -0.00012 -0.00713 -0.00266 -0.01022 -3.13767 D11 3.12087 -0.00008 0.00001 0.00035 -0.00009 3.12078 D12 0.01392 -0.00010 -0.00493 -0.00157 -0.00658 0.00733 D13 0.37673 0.00006 -0.01853 0.00170 -0.01570 0.36104 D14 2.52946 -0.00009 -0.01999 0.00109 -0.01817 2.51129 D15 -1.74695 0.00018 -0.01542 0.00136 -0.01539 -1.76234 D16 -2.79735 0.00009 -0.01388 0.00350 -0.00959 -2.80695 D17 -0.64463 -0.00007 -0.01534 0.00289 -0.01207 -0.65670 D18 1.36215 0.00021 -0.01077 0.00316 -0.00928 1.35286 D19 -0.53294 0.00010 0.03124 -0.00046 0.03089 -0.50205 D20 1.58450 -0.00010 0.02683 -0.00081 0.02672 1.61122 D21 -2.69405 0.00024 0.03555 0.00019 0.03484 -2.65921 D22 -2.69189 0.00011 0.03309 -0.00022 0.03280 -2.65910 D23 -0.57446 -0.00009 0.02867 -0.00057 0.02862 -0.54583 D24 1.43018 0.00025 0.03740 0.00043 0.03674 1.46693 D25 1.57909 -0.00021 0.03180 -0.00533 0.02525 1.60434 D26 -2.58665 -0.00041 0.02739 -0.00568 0.02107 -2.56558 D27 -0.58201 -0.00007 0.03611 -0.00469 0.02919 -0.55282 D28 2.92798 -0.00027 -0.02078 0.00250 -0.01661 2.91136 D29 0.75647 0.00003 -0.01934 0.00479 -0.01580 0.74067 D30 -1.29786 -0.00006 -0.01895 0.00170 -0.01805 -1.31592 D31 0.38806 -0.00013 -0.02661 -0.00174 -0.02869 0.35936 D32 -2.78545 -0.00010 -0.02357 0.00215 -0.02208 -2.80753 D33 -1.74823 0.00024 -0.02062 0.00001 -0.02031 -1.76854 D34 1.36145 0.00027 -0.01757 0.00390 -0.01370 1.34775 D35 2.53800 -0.00014 -0.02876 -0.00050 -0.02628 2.51172 D36 -0.63551 -0.00011 -0.02572 0.00339 -0.01967 -0.65518 D37 0.68419 -0.00028 0.01818 -0.01567 0.00684 0.69104 D38 -1.51019 -0.00007 0.02090 -0.01581 0.00493 -1.50527 D39 2.74346 -0.00030 0.01868 -0.01638 0.00429 2.74774 D40 -0.42519 0.00002 -0.08007 0.02088 -0.05834 -0.48353 D41 1.52829 -0.00046 -0.08957 0.02221 -0.06139 1.46690 D42 -0.94631 -0.00005 -0.03659 0.01752 -0.01872 -0.96503 D43 2.62439 -0.00004 0.00594 -0.01549 -0.00526 2.61913 D44 -1.51619 -0.00011 0.00112 -0.01462 -0.01341 -1.52961 D45 0.49074 -0.00016 0.00089 -0.01553 -0.01261 0.47813 D46 -2.03306 0.00024 -0.02115 0.01194 -0.00839 -2.04145 D47 2.03167 0.00000 -0.02116 0.00977 -0.00695 2.02472 D48 0.00544 -0.00014 -0.02129 0.00775 -0.01476 -0.00932 D49 -2.27537 -0.00034 0.02592 -0.00675 0.02140 -2.25398 D50 2.03010 -0.00013 0.01579 -0.00838 0.00770 2.03780 D51 -0.06574 0.00016 0.03112 -0.00255 0.03414 -0.03160 D52 -2.04345 0.00037 0.02099 -0.00418 0.02045 -2.02301 D53 1.97113 -0.00009 0.03073 -0.00654 0.02615 1.99728 D54 -0.00659 0.00012 0.02060 -0.00818 0.01246 0.00587 D55 -0.00700 0.00005 0.00606 -0.00186 0.00411 -0.00289 D56 3.13526 0.00001 0.00524 -0.00210 0.00337 3.13863 D57 3.13888 0.00000 -0.00031 -0.00050 -0.00334 3.13554 D58 -0.00204 -0.00004 -0.00113 -0.00075 -0.00409 -0.00612 D59 -0.00226 0.00012 0.01433 -0.00452 0.01191 0.00966 D60 -3.14061 0.00007 0.00963 -0.00351 0.00631 -3.13430 D61 -1.89780 0.00015 0.00385 0.00068 -0.00080 -1.89861 D62 0.00544 -0.00005 -0.01253 0.00568 -0.00552 -0.00008 D63 1.24429 0.00012 0.00323 0.00050 -0.00136 1.24294 D64 -3.13565 -0.00008 -0.01314 0.00550 -0.00607 3.14146 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.168298 0.001800 NO RMS Displacement 0.039671 0.001200 NO Predicted change in Energy=-2.117073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075336 0.910155 -0.879155 2 6 0 0.585543 -0.246691 -1.630283 3 6 0 -0.676089 -0.678267 -1.479299 4 6 0 -1.634681 -0.028822 -0.522967 5 6 0 -1.247711 1.411124 -0.131835 6 6 0 0.229446 1.674870 -0.171321 7 1 0 2.142600 1.111395 -0.924225 8 1 0 1.286839 -0.727250 -2.308146 9 1 0 -1.064119 -1.536523 -2.021821 10 1 0 -2.657176 -0.030954 -0.949691 11 1 0 -1.744121 2.129558 -0.819812 12 1 0 0.565272 2.541860 0.392310 13 1 0 -1.648296 1.641296 0.879728 14 1 0 -1.682594 -0.662496 0.392413 15 6 0 -2.418124 -0.208767 3.093999 16 6 0 -0.591804 0.288001 4.379149 17 6 0 -1.071292 1.453380 3.908925 18 1 0 -3.388930 -0.417909 3.560848 19 1 0 0.219765 -0.021600 5.001839 20 1 0 -0.815666 2.487000 3.989880 21 1 0 -2.280219 -0.578545 2.064382 22 8 0 -1.371830 -0.785319 3.928589 23 8 0 -2.202174 1.235012 3.104084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463688 0.000000 3 C 2.439415 1.341928 0.000000 4 C 2.890111 2.490585 1.501748 0.000000 5 C 2.491186 2.890418 2.551072 1.541484 0.000000 6 C 1.342143 2.438805 2.840432 2.549744 1.501038 7 H 1.087006 2.183424 3.384672 3.965975 3.494558 8 H 2.183539 1.087313 2.131307 3.494273 3.966474 9 H 3.445169 2.130341 1.086969 2.201197 3.506334 10 H 3.849975 3.320388 2.150397 1.107968 2.176021 11 H 3.072426 3.425020 3.075630 2.181444 1.111703 12 H 2.130552 3.444897 3.925955 3.505130 2.200046 13 H 3.323614 3.854178 3.448270 2.181062 1.112073 14 H 3.419985 3.067351 2.125231 1.114343 2.182627 15 C 5.407606 5.598419 4.916317 3.705214 3.794722 16 C 5.551234 6.146976 5.938197 5.021824 4.694741 17 C 5.275303 6.026456 5.808017 4.707016 4.044830 18 H 6.434831 6.540153 5.729780 4.461651 4.643930 19 H 6.015502 6.646014 6.575630 5.827737 5.528182 20 H 5.456174 6.404895 6.320626 5.231247 4.281671 21 H 4.705358 4.687566 3.891125 2.722736 3.138188 22 O 5.654879 5.917980 5.453510 4.523023 4.618096 23 O 5.168540 5.690435 5.195861 3.882632 3.378341 6 7 8 9 10 6 C 0.000000 7 H 2.131790 0.000000 8 H 3.384417 2.455235 0.000000 9 H 3.925648 4.301074 2.502780 0.000000 10 H 3.442133 4.933909 4.229123 2.440089 0.000000 11 H 2.126558 4.019224 4.423032 3.917574 2.349117 12 H 1.087259 2.503490 4.301186 5.011603 4.336417 13 H 2.152150 4.231541 4.938377 4.342670 2.676010 14 H 3.071966 4.417277 4.014317 2.641016 1.774796 15 C 4.606521 6.220061 6.571053 5.455996 4.054651 16 C 4.827488 6.023348 7.019967 6.672660 5.723987 17 C 4.288285 5.814241 6.997707 6.641787 5.322070 18 H 5.603700 7.283713 7.510233 6.149979 4.585866 19 H 5.444235 6.332394 7.421083 7.298984 6.610415 20 H 4.366625 5.898479 7.376792 7.238164 5.842141 21 H 4.046563 5.599018 5.644911 4.369632 3.086517 22 O 5.042409 6.284787 6.780026 6.005529 5.100863 23 O 4.102991 5.926181 6.731710 5.937296 4.271158 11 12 13 14 15 11 H 0.000000 12 H 2.640555 0.000000 13 H 1.770880 2.438950 0.000000 14 H 3.044478 3.914180 2.355018 0.000000 15 C 4.608683 4.875011 2.986363 2.836449 0.000000 16 C 5.634568 4.723726 3.897888 4.241147 2.287757 17 C 4.823989 4.028612 3.089382 4.149274 2.289278 18 H 5.327773 5.868184 3.802438 3.606991 1.097339 19 H 6.509681 5.285685 4.821481 5.027577 3.260880 20 H 4.911510 3.853895 3.328894 4.859286 3.261539 21 H 3.992468 4.541979 2.594306 1.777550 1.102662 22 O 5.584122 5.227596 3.906463 3.551929 1.457286 23 O 4.050554 4.089050 2.328005 3.350173 1.459875 16 17 18 19 20 16 C 0.000000 17 C 1.345039 0.000000 18 H 2.998639 2.999054 0.000000 19 H 1.068756 2.244294 3.905918 0.000000 20 H 2.244380 1.067833 3.904389 2.896420 0.000000 21 H 2.993291 2.998760 1.869346 3.897276 3.905128 22 O 1.401235 2.258868 2.083007 2.065988 3.319812 23 O 2.261838 1.405114 2.085466 3.323603 2.067490 21 22 23 21 H 0.000000 22 O 2.084033 0.000000 23 O 2.091904 2.334742 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.629136 -1.262437 -0.532680 2 6 0 3.222475 0.027564 -0.887966 3 6 0 2.722073 1.171370 -0.395953 4 6 0 1.523867 1.196434 0.508990 5 6 0 1.242683 -0.146951 1.210721 6 6 0 1.699893 -1.346065 0.432133 7 1 0 2.975197 -2.132928 -1.084105 8 1 0 4.078267 0.008669 -1.558424 9 1 0 3.141098 2.142586 -0.646272 10 1 0 1.640294 1.991565 1.271752 11 1 0 1.751344 -0.163911 2.199083 12 1 0 1.245608 -2.291321 0.718919 13 1 0 0.156144 -0.229329 1.432876 14 1 0 0.640621 1.486991 -0.105187 15 6 0 -2.163670 1.146692 0.150926 16 6 0 -2.878553 -0.718758 -0.963914 17 6 0 -2.579001 -1.100256 0.290620 18 1 0 -2.886174 1.872090 0.545817 19 1 0 -3.239373 -1.190575 -1.852417 20 1 0 -2.595731 -2.009563 0.850218 21 1 0 -1.133307 1.511499 0.005550 22 8 0 -2.657210 0.654996 -1.129049 23 8 0 -2.128716 -0.005162 1.047165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9746284 0.5187503 0.4959127 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.8648555746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010983 -0.000951 -0.001657 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585231647863E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9984 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 0.000064220 0.000128820 0.000049980 2 6 -0.000014409 -0.000039034 -0.000127981 3 6 -0.000310002 0.000292634 -0.000210312 4 6 0.000318768 0.000241715 -0.000044610 5 6 -0.000045928 -0.000050437 -0.000373124 6 6 -0.000399732 -0.000313811 0.000312951 7 1 0.000064332 -0.000000943 0.000007830 8 1 0.000074393 -0.000067769 -0.000001881 9 1 -0.000101703 -0.000042963 0.000044967 10 1 0.000210963 0.000108583 0.000072020 11 1 0.000133892 -0.000061647 -0.000076279 12 1 -0.000146450 0.000088510 -0.000033089 13 1 0.000110054 -0.000380211 0.000310924 14 1 -0.000392551 0.000164741 0.001267970 15 6 -0.000689364 -0.000234368 -0.000141382 16 6 0.000176796 0.000341079 0.000590231 17 6 -0.000102385 0.000772144 -0.000518795 18 1 -0.000005027 0.000184625 0.000091096 19 1 0.000026821 -0.000177571 -0.000039162 20 1 -0.000006405 0.000126344 -0.000070925 21 1 0.000590107 0.000567218 -0.000911636 22 8 -0.000045617 -0.000498485 -0.000009211 23 8 0.000489226 -0.001149174 -0.000189581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267970 RMS 0.000350702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868805 RMS 0.000201736 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -5.20D-05 DEPred=-2.12D-06 R= 2.45D+01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D+00 5.0196D-01 Trust test= 2.45D+01 RLast= 1.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00335 0.00388 0.00603 0.01147 Eigenvalues --- 0.01180 0.01428 0.01617 0.01988 0.02020 Eigenvalues --- 0.02279 0.02351 0.02511 0.02812 0.03036 Eigenvalues --- 0.04109 0.04244 0.04573 0.05299 0.05885 Eigenvalues --- 0.06604 0.07339 0.07496 0.07766 0.08640 Eigenvalues --- 0.08926 0.09627 0.11478 0.13338 0.15130 Eigenvalues --- 0.15998 0.16000 0.16017 0.16060 0.16074 Eigenvalues --- 0.17120 0.18906 0.20510 0.21970 0.22053 Eigenvalues --- 0.28247 0.30414 0.31574 0.32526 0.33232 Eigenvalues --- 0.33678 0.33833 0.34124 0.34565 0.34960 Eigenvalues --- 0.35021 0.35096 0.35267 0.36127 0.36190 Eigenvalues --- 0.38725 0.39498 0.41589 0.44262 0.47525 Eigenvalues --- 0.54236 0.56835 0.63721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.33764253D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78236 0.59096 -0.57532 0.09420 0.10780 Iteration 1 RMS(Cart)= 0.04067151 RMS(Int)= 0.00100378 Iteration 2 RMS(Cart)= 0.00098298 RMS(Int)= 0.00073524 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00073524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76597 0.00018 0.00055 0.00110 0.00132 2.76729 R2 2.53628 0.00006 0.00013 0.00034 0.00034 2.53662 R3 2.05414 0.00006 -0.00013 0.00025 0.00013 2.05427 R4 2.53588 0.00012 0.00021 0.00042 0.00039 2.53627 R5 2.05472 0.00008 -0.00020 0.00025 0.00005 2.05478 R6 2.83789 -0.00019 0.00034 0.00032 0.00074 2.83863 R7 2.05407 0.00005 -0.00054 0.00003 -0.00051 2.05356 R8 2.91298 -0.00080 -0.00005 -0.00018 0.00003 2.91302 R9 2.09376 -0.00022 -0.00128 -0.00056 -0.00183 2.09192 R10 2.10580 0.00031 -0.00008 0.00111 0.00044 2.10624 R11 2.83655 -0.00053 0.00146 -0.00076 0.00088 2.83743 R12 2.10081 -0.00005 -0.00029 -0.00018 -0.00048 2.10034 R13 2.10151 -0.00024 -0.00127 -0.00047 -0.00151 2.10000 R14 2.05462 0.00001 -0.00042 -0.00018 -0.00060 2.05402 R15 4.39929 -0.00039 0.02169 -0.00729 0.01482 4.41411 R16 3.35908 -0.00087 0.00071 -0.01699 -0.01661 3.34248 R17 2.07367 0.00001 0.00086 -0.00031 0.00055 2.07422 R18 2.08373 -0.00007 -0.00125 0.00048 -0.00104 2.08269 R19 2.75387 0.00028 0.00066 0.00037 0.00099 2.75486 R20 2.75876 -0.00053 -0.00204 0.00098 -0.00029 2.75848 R21 2.54175 0.00039 0.00031 -0.00018 -0.00013 2.54162 R22 2.01966 0.00005 -0.00009 0.00005 -0.00004 2.01961 R23 2.64795 0.00062 0.00107 0.00099 0.00157 2.64952 R24 2.01791 0.00012 0.00055 0.00032 0.00087 2.01879 R25 2.65528 -0.00021 -0.00081 0.00032 -0.00019 2.65509 A1 2.10606 -0.00014 -0.00065 -0.00047 -0.00097 2.10509 A2 2.04159 0.00007 0.00005 0.00029 0.00026 2.04186 A3 2.13553 0.00007 0.00060 0.00018 0.00070 2.13623 A4 2.10721 -0.00014 -0.00094 -0.00029 -0.00109 2.10612 A5 2.04139 0.00006 0.00021 0.00011 0.00025 2.04164 A6 2.13458 0.00008 0.00074 0.00018 0.00084 2.13543 A7 2.13257 -0.00005 -0.00326 -0.00046 -0.00316 2.12941 A8 2.13342 0.00013 0.00158 0.00058 0.00190 2.13532 A9 2.01688 -0.00009 0.00163 -0.00017 0.00119 2.01807 A10 1.98812 0.00006 -0.00505 -0.00107 -0.00553 1.98259 A11 1.92088 -0.00009 0.00231 0.00018 0.00238 1.92326 A12 1.88035 0.00023 0.00450 -0.00147 0.00201 1.88236 A13 1.90836 -0.00006 0.00107 -0.00054 0.00017 1.90854 A14 1.91087 -0.00018 -0.00407 0.00166 -0.00159 1.90928 A15 1.85001 0.00004 0.00178 0.00145 0.00315 1.85316 A16 1.98723 0.00020 -0.00616 -0.00028 -0.00553 1.98171 A17 1.91193 -0.00004 -0.00016 0.00054 -0.00040 1.91154 A18 1.91104 -0.00022 -0.00005 -0.00130 -0.00048 1.91057 A19 1.88556 -0.00003 -0.00159 0.00160 -0.00015 1.88541 A20 1.91989 -0.00007 0.00411 -0.00133 0.00181 1.92170 A21 1.84244 0.00016 0.00484 0.00092 0.00555 1.84799 A22 2.13410 0.00001 -0.00326 -0.00032 -0.00291 2.13119 A23 2.13302 0.00014 0.00136 0.00098 0.00200 2.13502 A24 2.01577 -0.00015 0.00183 -0.00069 0.00083 2.01660 A25 2.73557 0.00032 -0.01779 -0.00238 -0.01587 2.71970 A26 2.43451 0.00016 -0.00088 0.00031 0.00183 2.43634 A27 2.03084 0.00023 0.00151 0.00169 0.00308 2.03391 A28 1.89245 0.00002 -0.00372 0.00189 -0.00164 1.89081 A29 1.89275 -0.00001 0.00223 -0.00264 -0.00114 1.89160 A30 1.88840 0.00022 0.00496 -0.00117 0.00212 1.89053 A31 1.89611 -0.00040 -0.00485 0.00122 -0.00167 1.89444 A32 1.85575 -0.00008 -0.00026 -0.00123 -0.00110 1.85465 A33 2.38238 0.00021 0.00219 0.00108 0.00331 2.38568 A34 1.93137 -0.00009 -0.00059 0.00008 -0.00055 1.93082 A35 1.96943 -0.00012 -0.00162 -0.00116 -0.00276 1.96668 A36 2.38448 0.00021 0.00052 0.00033 0.00051 2.38500 A37 1.93105 -0.00026 -0.00020 -0.00057 -0.00010 1.93095 A38 1.96765 0.00005 -0.00032 0.00024 -0.00041 1.96724 A39 2.78240 0.00036 -0.00080 -0.00104 0.00065 2.78305 A40 1.85540 -0.00012 -0.00036 0.00064 0.00049 1.85588 A41 1.77337 0.00004 0.00779 0.00251 0.01206 1.78543 A42 1.90571 -0.00015 -0.01834 -0.00002 -0.01864 1.88706 A43 1.85116 0.00055 0.00093 0.00111 0.00130 1.85247 D1 -0.16479 -0.00001 -0.01096 -0.00235 -0.01347 -0.17825 D2 2.97357 0.00003 -0.01227 -0.00042 -0.01293 2.96064 D3 2.97541 -0.00001 -0.01078 -0.00252 -0.01318 2.96222 D4 -0.16942 0.00004 -0.01209 -0.00058 -0.01265 -0.18207 D5 -0.02269 0.00001 -0.00083 0.00055 0.00000 -0.02269 D6 -3.13729 0.00007 0.00110 0.00191 0.00343 -3.13386 D7 3.12037 0.00000 -0.00102 0.00072 -0.00030 3.12007 D8 0.00577 0.00006 0.00092 0.00208 0.00313 0.00891 D9 -0.02423 0.00000 -0.00268 -0.00070 -0.00365 -0.02788 D10 -3.13767 0.00006 -0.00176 0.00122 -0.00067 -3.13834 D11 3.12078 -0.00005 -0.00130 -0.00274 -0.00422 3.11656 D12 0.00733 0.00001 -0.00038 -0.00082 -0.00123 0.00610 D13 0.36104 0.00009 0.02546 0.00495 0.03076 0.39180 D14 2.51129 -0.00002 0.02495 0.00359 0.02880 2.54009 D15 -1.76234 0.00011 0.03072 0.00459 0.03492 -1.72741 D16 -2.80695 0.00003 0.02460 0.00316 0.02798 -2.77896 D17 -0.65670 -0.00007 0.02409 0.00180 0.02602 -0.63068 D18 1.35286 0.00006 0.02986 0.00280 0.03214 1.38501 D19 -0.50205 -0.00019 -0.03437 -0.00640 -0.04066 -0.54271 D20 1.61122 -0.00013 -0.04097 -0.00414 -0.04488 1.56634 D21 -2.65921 -0.00008 -0.03528 -0.00346 -0.03871 -2.69792 D22 -2.65910 -0.00007 -0.03456 -0.00545 -0.03994 -2.69904 D23 -0.54583 -0.00001 -0.04117 -0.00318 -0.04417 -0.59000 D24 1.46693 0.00004 -0.03547 -0.00251 -0.03800 1.42893 D25 1.60434 0.00002 -0.03503 -0.00781 -0.04294 1.56140 D26 -2.56558 0.00008 -0.04164 -0.00554 -0.04716 -2.61274 D27 -0.55282 0.00013 -0.03594 -0.00487 -0.04099 -0.59381 D28 2.91136 0.00008 0.02528 0.00697 0.03288 2.94425 D29 0.74067 -0.00003 0.03120 0.00820 0.03940 0.78007 D30 -1.31592 0.00012 0.03101 0.00719 0.03827 -1.27765 D31 0.35936 0.00013 0.02344 0.00395 0.02724 0.38661 D32 -2.80753 0.00007 0.02162 0.00270 0.02405 -2.78348 D33 -1.76854 0.00007 0.02904 0.00229 0.03148 -1.73707 D34 1.34775 0.00001 0.02722 0.00104 0.02829 1.37603 D35 2.51172 -0.00006 0.02203 0.00102 0.02400 2.53572 D36 -0.65518 -0.00012 0.02020 -0.00023 0.02081 -0.63437 D37 0.69104 0.00018 -0.02684 -0.00969 -0.03524 0.65580 D38 -1.50527 0.00012 -0.02185 -0.00749 -0.02913 -1.53440 D39 2.74774 0.00011 -0.02450 -0.00921 -0.03289 2.71485 D40 -0.48353 -0.00008 0.07305 0.01311 0.08636 -0.39717 D41 1.46690 0.00050 0.06922 0.01550 0.08645 1.55335 D42 -0.96503 0.00003 0.03486 0.01222 0.04716 -0.91787 D43 2.61913 -0.00017 -0.02220 -0.01728 -0.03852 2.58061 D44 -1.52961 0.00018 -0.02210 -0.01453 -0.03682 -1.56642 D45 0.47813 0.00000 -0.02237 -0.01596 -0.03787 0.44026 D46 -2.04145 0.00011 0.00442 0.00581 0.01041 -2.03104 D47 2.02472 -0.00033 0.00169 0.00323 0.00625 2.03097 D48 -0.00932 0.00007 0.00503 0.00303 0.00771 -0.00161 D49 -2.25398 0.00001 -0.02521 0.00003 -0.02489 -2.27886 D50 2.03780 -0.00003 -0.00846 -0.00137 -0.00976 2.02804 D51 -0.03160 0.00002 -0.02508 0.00117 -0.02293 -0.05453 D52 -2.02301 -0.00002 -0.00834 -0.00023 -0.00780 -2.03081 D53 1.99728 0.00004 -0.02183 -0.00023 -0.02186 1.97542 D54 0.00587 0.00000 -0.00508 -0.00163 -0.00673 -0.00086 D55 -0.00289 -0.00011 -0.00135 -0.00207 -0.00346 -0.00635 D56 3.13863 0.00000 -0.00257 0.00046 -0.00206 3.13658 D57 3.13554 0.00001 0.00114 -0.00005 0.00033 3.13587 D58 -0.00612 0.00011 -0.00008 0.00247 0.00173 -0.00439 D59 0.00966 -0.00011 -0.00318 -0.00342 -0.00598 0.00368 D60 -3.13430 -0.00003 -0.00127 -0.00191 -0.00316 -3.13745 D61 -1.89861 -0.00030 0.00226 -0.00382 -0.00317 -1.90178 D62 -0.00008 -0.00007 0.00329 -0.00044 0.00327 0.00319 D63 1.24294 -0.00022 0.00136 -0.00194 -0.00213 1.24080 D64 3.14146 0.00001 0.00238 0.00144 0.00431 -3.13741 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.174017 0.001800 NO RMS Displacement 0.040811 0.001200 NO Predicted change in Energy=-3.591057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083542 0.879817 -0.876332 2 6 0 0.566678 -0.246583 -1.656394 3 6 0 -0.701580 -0.659066 -1.505698 4 6 0 -1.634680 -0.019535 -0.517392 5 6 0 -1.228991 1.414868 -0.124794 6 6 0 0.254158 1.647347 -0.151867 7 1 0 2.155560 1.055949 -0.914831 8 1 0 1.253584 -0.720162 -2.353670 9 1 0 -1.112320 -1.493341 -2.068008 10 1 0 -2.667366 -0.012540 -0.916084 11 1 0 -1.703414 2.138995 -0.821849 12 1 0 0.606549 2.494125 0.431428 13 1 0 -1.634487 1.651907 0.882335 14 1 0 -1.658118 -0.660194 0.394358 15 6 0 -2.395592 -0.240280 3.091355 16 6 0 -0.599285 0.332002 4.389988 17 6 0 -1.120191 1.475994 3.911572 18 1 0 -3.358836 -0.482510 3.558553 19 1 0 0.217830 0.053213 5.019901 20 1 0 -0.907751 2.519832 3.992370 21 1 0 -2.240980 -0.606595 2.063465 22 8 0 -1.330955 -0.773129 3.932677 23 8 0 -2.233380 1.210394 3.096512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464385 0.000000 3 C 2.439451 1.342136 0.000000 4 C 2.885551 2.488947 1.502140 0.000000 5 C 2.489758 2.886286 2.546813 1.541502 0.000000 6 C 1.342323 2.438902 2.840041 2.545548 1.501502 7 H 1.087072 2.184273 3.384323 3.959866 3.494018 8 H 2.184348 1.087341 2.132008 3.493547 3.960987 9 H 3.445835 2.131400 1.086699 2.202129 3.499624 10 H 3.855800 3.325940 2.151733 1.106997 2.175444 11 H 3.058696 3.397171 3.049666 2.180979 1.111451 12 H 2.131607 3.445587 3.925082 3.498836 2.200769 13 H 3.328170 3.859345 3.451611 2.180128 1.111272 14 H 3.391606 3.053912 2.127247 1.114577 2.181640 15 C 5.394584 5.596089 4.917109 3.694695 3.800538 16 C 5.555731 6.184899 5.979281 5.027724 4.685338 17 C 5.304328 6.067541 5.837854 4.702875 4.038295 18 H 6.423306 6.531538 5.721785 4.449762 4.658683 19 H 6.016502 6.692122 6.628432 5.839410 5.515005 20 H 5.509914 6.460304 6.354262 5.226353 4.274948 21 H 4.680200 4.674388 3.887342 2.715338 3.146253 22 O 5.629262 5.925874 5.475861 4.523634 4.610943 23 O 5.186014 5.705543 5.198233 3.864126 3.380447 6 7 8 9 10 6 C 0.000000 7 H 2.132416 0.000000 8 H 3.384065 2.457313 0.000000 9 H 3.924637 4.302061 2.505376 0.000000 10 H 3.445947 4.939866 4.235709 2.436774 0.000000 11 H 2.126660 4.009154 4.389203 3.885379 2.359489 12 H 1.086943 2.506032 4.301984 5.010147 4.337934 13 H 2.153270 4.236677 4.943623 4.343935 2.659236 14 H 3.046294 4.382152 4.004156 2.656176 1.776315 15 C 4.593778 6.200219 6.572297 5.462232 4.023095 16 C 4.804888 6.021161 7.072278 6.730586 5.705266 17 C 4.292986 5.848175 7.050615 6.676256 5.283535 18 H 5.599752 7.265437 7.502352 6.142214 4.552073 19 H 5.412002 6.323078 7.486017 7.375607 6.600348 20 H 4.391578 5.967198 7.445882 7.271560 5.796729 21 H 4.026619 5.564518 5.633468 4.373701 3.067966 22 O 5.005475 6.244969 6.797118 6.047704 5.086744 23 O 4.114697 5.947900 6.752070 5.936263 4.217206 11 12 13 14 15 11 H 0.000000 12 H 2.651934 0.000000 13 H 1.773767 2.436163 0.000000 14 H 3.052322 3.883274 2.363154 0.000000 15 C 4.631763 4.854383 3.006563 2.827365 0.000000 16 C 5.625618 4.668941 3.888113 4.250958 2.289252 17 C 4.815080 4.016170 3.077616 4.150116 2.290197 18 H 5.366622 5.862042 3.832917 3.596685 1.097628 19 H 6.493667 5.211836 4.806907 5.042200 3.261197 20 H 4.894366 3.869634 3.309645 4.860175 3.262471 21 H 4.018989 4.515133 2.619872 1.768762 1.102112 22 O 5.587907 5.166005 3.908646 3.555206 1.457808 23 O 4.061615 4.100711 2.335847 3.336414 1.459724 16 17 18 19 20 16 C 0.000000 17 C 1.344969 0.000000 18 H 2.994968 2.995312 0.000000 19 H 1.068733 2.245662 3.900651 0.000000 20 H 2.244961 1.068296 3.900009 2.899476 0.000000 21 H 2.998139 3.001474 1.870905 3.901488 3.908032 22 O 1.402065 2.259075 2.082482 2.064856 3.320580 23 O 2.261619 1.405012 2.084720 3.323692 2.067482 21 22 23 21 H 0.000000 22 O 2.085626 0.000000 23 O 2.090141 2.334075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.624718 -1.269319 -0.532428 2 6 0 3.243504 0.015724 -0.864383 3 6 0 2.744838 1.162158 -0.376170 4 6 0 1.521722 1.191056 0.495366 5 6 0 1.237741 -0.147796 1.204632 6 6 0 1.681951 -1.348320 0.419821 7 1 0 2.963808 -2.138800 -1.089874 8 1 0 4.114937 -0.009661 -1.514206 9 1 0 3.180393 2.130597 -0.607106 10 1 0 1.609935 1.995067 1.251162 11 1 0 1.759241 -0.166190 2.185969 12 1 0 1.209477 -2.288186 0.693439 13 1 0 0.153182 -0.222036 1.435166 14 1 0 0.651427 1.461957 -0.146103 15 6 0 -2.150325 1.162908 0.087871 16 6 0 -2.893213 -0.752640 -0.921815 17 6 0 -2.601270 -1.066751 0.352958 18 1 0 -2.868322 1.915403 0.438612 19 1 0 -3.260019 -1.265572 -1.784685 20 1 0 -2.635078 -1.941918 0.964672 21 1 0 -1.115170 1.506350 -0.070720 22 8 0 -2.645255 0.605721 -1.165042 23 8 0 -2.132471 0.061887 1.046112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9892955 0.5174476 0.4947366 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.8950536084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010772 0.000827 0.001785 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585693312320E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9984 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 -0.000005133 0.000044552 -0.000021516 2 6 -0.000010498 0.000015543 0.000067016 3 6 -0.000166322 0.000128981 0.000092118 4 6 0.000613744 0.000526928 -0.000157909 5 6 0.000346598 -0.000439208 -0.000414363 6 6 -0.000397088 -0.000227025 0.000042292 7 1 -0.000031503 -0.000014981 -0.000004244 8 1 -0.000003542 0.000021345 -0.000007240 9 1 -0.000039381 -0.000047517 -0.000005056 10 1 -0.000115753 -0.000002575 0.000027848 11 1 -0.000032964 0.000107223 0.000100274 12 1 -0.000022210 0.000044241 0.000029213 13 1 -0.000134948 -0.000179646 0.000407214 14 1 -0.000475230 0.000025317 0.001051429 15 6 -0.000330620 0.000000065 0.000572119 16 6 -0.000096952 -0.000241575 0.000146861 17 6 -0.000112898 0.000819656 -0.000375200 18 1 -0.000002210 0.000075191 -0.000148117 19 1 0.000048287 0.000037849 0.000002717 20 1 -0.000027737 -0.000110627 -0.000085464 21 1 0.000619077 0.000316834 -0.001049407 22 8 -0.000076200 -0.000164166 -0.000053879 23 8 0.000453483 -0.000736406 -0.000216703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051429 RMS 0.000315024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859546 RMS 0.000153611 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.62D-05 DEPred=-3.59D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D+00 7.2587D-01 Trust test= 1.29D+00 RLast= 2.42D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00330 0.00397 0.00539 0.01045 Eigenvalues --- 0.01184 0.01406 0.01620 0.01982 0.02015 Eigenvalues --- 0.02267 0.02318 0.02491 0.02710 0.02816 Eigenvalues --- 0.04076 0.04169 0.04503 0.05378 0.05902 Eigenvalues --- 0.06634 0.07160 0.07388 0.07965 0.08787 Eigenvalues --- 0.08938 0.09307 0.11422 0.13040 0.15549 Eigenvalues --- 0.15996 0.16000 0.16018 0.16056 0.16086 Eigenvalues --- 0.17122 0.18838 0.20422 0.21971 0.22186 Eigenvalues --- 0.28269 0.30389 0.31648 0.32828 0.33281 Eigenvalues --- 0.33787 0.33989 0.34105 0.34835 0.34994 Eigenvalues --- 0.35056 0.35097 0.35253 0.36168 0.36271 Eigenvalues --- 0.38546 0.39435 0.41304 0.44172 0.48013 Eigenvalues --- 0.54211 0.56853 0.63888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.95201365D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77657 -0.85838 0.07427 -0.16575 0.17329 Iteration 1 RMS(Cart)= 0.01340272 RMS(Int)= 0.00079293 Iteration 2 RMS(Cart)= 0.00014645 RMS(Int)= 0.00078771 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00078771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 -0.00007 0.00071 0.00005 0.00039 2.76768 R2 2.53662 -0.00007 0.00016 -0.00006 -0.00008 2.53654 R3 2.05427 -0.00003 0.00016 -0.00016 -0.00001 2.05426 R4 2.53627 -0.00004 0.00022 -0.00002 -0.00002 2.53625 R5 2.05478 -0.00001 0.00008 -0.00011 -0.00004 2.05474 R6 2.83863 -0.00024 0.00040 0.00026 0.00079 2.83942 R7 2.05356 0.00005 -0.00021 -0.00004 -0.00025 2.05332 R8 2.91302 -0.00065 -0.00005 0.00030 0.00056 2.91358 R9 2.09192 0.00010 -0.00132 0.00023 -0.00108 2.09084 R10 2.10624 0.00021 0.00031 0.00105 0.00095 2.10719 R11 2.83743 -0.00045 0.00061 0.00010 0.00088 2.83831 R12 2.10034 0.00002 -0.00060 -0.00013 -0.00073 2.09960 R13 2.10000 -0.00004 -0.00078 0.00011 -0.00061 2.09939 R14 2.05402 0.00004 -0.00029 0.00002 -0.00027 2.05375 R15 4.41411 -0.00043 -0.00393 -0.01176 -0.01546 4.39866 R16 3.34248 -0.00086 -0.01300 -0.02228 -0.03542 3.30705 R17 2.07422 -0.00008 0.00036 -0.00036 0.00001 2.07422 R18 2.08269 0.00017 -0.00076 0.00085 -0.00002 2.08267 R19 2.75486 -0.00004 0.00097 -0.00062 0.00029 2.75515 R20 2.75848 -0.00040 -0.00038 -0.00012 0.00018 2.75866 R21 2.54162 0.00032 -0.00013 0.00001 -0.00034 2.54128 R22 2.01961 0.00003 -0.00006 0.00000 -0.00006 2.01956 R23 2.64952 0.00017 0.00160 0.00009 0.00124 2.65076 R24 2.01879 -0.00012 0.00084 -0.00027 0.00057 2.01936 R25 2.65509 -0.00032 -0.00017 -0.00052 -0.00040 2.65469 A1 2.10509 -0.00008 -0.00056 -0.00010 -0.00045 2.10464 A2 2.04186 0.00003 0.00018 -0.00004 0.00003 2.04189 A3 2.13623 0.00005 0.00038 0.00014 0.00042 2.13666 A4 2.10612 -0.00007 -0.00068 0.00018 -0.00024 2.10588 A5 2.04164 0.00002 0.00017 -0.00020 -0.00017 2.04147 A6 2.13543 0.00004 0.00051 0.00002 0.00040 2.13583 A7 2.12941 -0.00006 -0.00145 -0.00036 -0.00104 2.12837 A8 2.13532 0.00006 0.00112 0.00015 0.00089 2.13621 A9 2.01807 0.00000 0.00030 0.00026 0.00017 2.01824 A10 1.98259 0.00008 -0.00291 -0.00045 -0.00243 1.98016 A11 1.92326 -0.00004 0.00071 0.00071 0.00123 1.92449 A12 1.88236 0.00010 0.00230 -0.00157 -0.00051 1.88185 A13 1.90854 -0.00001 -0.00020 0.00090 0.00018 1.90872 A14 1.90928 -0.00010 -0.00183 0.00025 -0.00079 1.90849 A15 1.85316 -0.00003 0.00229 0.00016 0.00265 1.85581 A16 1.98171 0.00011 -0.00287 -0.00033 -0.00205 1.97965 A17 1.91154 0.00005 -0.00073 0.00100 -0.00036 1.91117 A18 1.91057 -0.00015 -0.00093 -0.00119 -0.00173 1.90884 A19 1.88541 -0.00001 0.00015 0.00052 0.00056 1.88597 A20 1.92170 0.00002 0.00008 0.00090 0.00037 1.92208 A21 1.84799 -0.00002 0.00487 -0.00091 0.00364 1.85163 A22 2.13119 0.00000 -0.00129 -0.00026 -0.00081 2.13038 A23 2.13502 0.00004 0.00131 0.00012 0.00106 2.13608 A24 2.01660 -0.00004 -0.00007 0.00016 -0.00027 2.01634 A25 2.71970 0.00019 -0.00825 -0.00245 -0.00621 2.71349 A26 2.43634 0.00008 -0.00409 0.00060 0.00015 2.43648 A27 2.03391 0.00008 0.00253 0.00050 0.00319 2.03710 A28 1.89081 0.00006 -0.00142 0.00122 -0.00001 1.89080 A29 1.89160 0.00004 -0.00045 -0.00126 -0.00248 1.88912 A30 1.89053 0.00009 0.00188 -0.00090 -0.00094 1.88958 A31 1.89444 -0.00033 -0.00184 0.00017 0.00030 1.89474 A32 1.85465 0.00006 -0.00100 0.00027 -0.00033 1.85431 A33 2.38568 -0.00007 0.00302 0.00012 0.00317 2.38885 A34 1.93082 0.00004 -0.00053 0.00033 -0.00025 1.93058 A35 1.96668 0.00003 -0.00250 -0.00045 -0.00292 1.96375 A36 2.38500 0.00017 0.00032 0.00045 0.00045 2.38545 A37 1.93095 -0.00025 -0.00009 -0.00033 0.00020 1.93115 A38 1.96724 0.00007 -0.00023 -0.00012 -0.00066 1.96658 A39 2.78305 0.00029 -0.00172 0.00027 0.00062 2.78367 A40 1.85588 -0.00016 0.00023 -0.00039 -0.00004 1.85585 A41 1.78543 0.00005 0.00065 0.00292 0.00522 1.79065 A42 1.88706 -0.00012 -0.00210 0.00155 -0.00048 1.88658 A43 1.85247 0.00031 0.00107 0.00012 0.00043 1.85289 D1 -0.17825 0.00002 -0.00376 -0.00087 -0.00473 -0.18298 D2 2.96064 0.00002 -0.00331 -0.00254 -0.00604 2.95459 D3 2.96222 0.00000 -0.00324 -0.00230 -0.00540 2.95683 D4 -0.18207 0.00000 -0.00279 -0.00397 -0.00671 -0.18878 D5 -0.02269 -0.00003 0.00127 -0.00040 0.00116 -0.02153 D6 -3.13386 -0.00003 0.00303 -0.00162 0.00180 -3.13206 D7 3.12007 -0.00001 0.00072 0.00111 0.00187 3.12195 D8 0.00891 0.00000 0.00248 -0.00011 0.00251 0.01142 D9 -0.02788 0.00003 -0.00228 0.00011 -0.00238 -0.03026 D10 -3.13834 0.00002 -0.00105 -0.00196 -0.00312 -3.14145 D11 3.11656 0.00003 -0.00275 0.00188 -0.00099 3.11557 D12 0.00610 0.00002 -0.00153 -0.00019 -0.00173 0.00438 D13 0.39180 -0.00001 0.00971 0.00165 0.01168 0.40348 D14 2.54009 0.00001 0.00784 0.00305 0.01109 2.55117 D15 -1.72741 0.00000 0.01222 0.00273 0.01461 -1.71281 D16 -2.77896 0.00000 0.00857 0.00358 0.01238 -2.76658 D17 -0.63068 0.00001 0.00671 0.00498 0.01179 -0.61889 D18 1.38501 0.00001 0.01109 0.00467 0.01531 1.40032 D19 -0.54271 -0.00007 -0.01128 -0.00268 -0.01394 -0.55665 D20 1.56634 0.00002 -0.01354 -0.00152 -0.01486 1.55147 D21 -2.69792 -0.00006 -0.00861 -0.00272 -0.01167 -2.70959 D22 -2.69904 -0.00007 -0.00996 -0.00397 -0.01395 -2.71299 D23 -0.59000 0.00002 -0.01221 -0.00281 -0.01487 -0.60487 D24 1.42893 -0.00005 -0.00728 -0.00401 -0.01168 1.41726 D25 1.56140 0.00003 -0.01157 -0.00481 -0.01678 1.54463 D26 -2.61274 0.00012 -0.01382 -0.00364 -0.01770 -2.63044 D27 -0.59381 0.00005 -0.00889 -0.00485 -0.01451 -0.60831 D28 2.94425 0.00008 0.01076 0.00833 0.01954 2.96379 D29 0.78007 -0.00002 0.01399 0.00974 0.02336 0.80343 D30 -1.27765 0.00006 0.01390 0.00846 0.02210 -1.25555 D31 0.38661 0.00007 0.00628 0.00216 0.00835 0.39495 D32 -2.78348 0.00006 0.00465 0.00330 0.00777 -2.77571 D33 -1.73707 -0.00005 0.00893 0.00074 0.00975 -1.72732 D34 1.37603 -0.00006 0.00730 0.00188 0.00917 1.38521 D35 2.53572 -0.00003 0.00300 0.00105 0.00490 2.54062 D36 -0.63437 -0.00004 0.00138 0.00219 0.00432 -0.63004 D37 0.65580 0.00013 -0.01030 -0.01198 -0.02104 0.63476 D38 -1.53440 0.00008 -0.00606 -0.01136 -0.01748 -1.55188 D39 2.71485 0.00010 -0.00896 -0.01192 -0.02034 2.69451 D40 -0.39717 0.00000 0.01620 0.01547 0.03208 -0.36509 D41 1.55335 0.00032 0.01541 0.01745 0.03468 1.58803 D42 -0.91787 0.00005 0.00949 0.01273 0.02237 -0.89550 D43 2.58061 -0.00013 -0.01644 -0.01955 -0.03475 2.54587 D44 -1.56642 0.00008 -0.01503 -0.01830 -0.03325 -1.59968 D45 0.44026 0.00003 -0.01618 -0.01837 -0.03398 0.40628 D46 -2.03104 -0.00005 0.00216 0.00310 0.00551 -2.02553 D47 2.03097 -0.00025 -0.00130 0.00226 0.00217 2.03314 D48 -0.00161 0.00005 0.00043 0.00237 0.00245 0.00084 D49 -2.27886 0.00010 -0.00360 0.00201 -0.00088 -2.27974 D50 2.02804 0.00010 -0.00177 -0.00093 -0.00264 2.02540 D51 -0.05453 0.00001 -0.00198 0.00190 0.00164 -0.05289 D52 -2.03081 0.00001 -0.00015 -0.00105 -0.00012 -2.03094 D53 1.97542 -0.00001 -0.00122 0.00108 0.00052 1.97594 D54 -0.00086 -0.00001 0.00062 -0.00187 -0.00124 -0.00210 D55 -0.00635 -0.00005 -0.00107 -0.00112 -0.00221 -0.00855 D56 3.13658 0.00000 0.00001 -0.00065 -0.00057 3.13601 D57 3.13587 0.00003 0.00077 0.00041 0.00051 3.13637 D58 -0.00439 0.00007 0.00185 0.00088 0.00215 -0.00225 D59 0.00368 -0.00008 -0.00138 -0.00205 -0.00286 0.00081 D60 -3.13745 -0.00002 -0.00001 -0.00091 -0.00086 -3.13831 D61 -1.90178 -0.00017 -0.00163 -0.00335 -0.00639 -1.90817 D62 0.00319 -0.00003 -0.00151 0.00067 -0.00049 0.00270 D63 1.24080 -0.00014 -0.00083 -0.00300 -0.00517 1.23563 D64 -3.13741 0.00000 -0.00070 0.00102 0.00073 -3.13669 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.049140 0.001800 NO RMS Displacement 0.013466 0.001200 NO Predicted change in Energy=-2.276272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084817 0.872186 -0.878051 2 6 0 0.558570 -0.246560 -1.663230 3 6 0 -0.710926 -0.653762 -1.508731 4 6 0 -1.633942 -0.017135 -0.508516 5 6 0 -1.223254 1.417484 -0.120768 6 6 0 0.261622 1.641693 -0.148718 7 1 0 2.158115 1.040295 -0.916633 8 1 0 1.239436 -0.717725 -2.367995 9 1 0 -1.130340 -1.480150 -2.076009 10 1 0 -2.670953 -0.010245 -0.894178 11 1 0 -1.693939 2.140175 -0.821219 12 1 0 0.619204 2.484076 0.437506 13 1 0 -1.627134 1.656931 0.886083 14 1 0 -1.642987 -0.658175 0.403836 15 6 0 -2.385021 -0.249573 3.081996 16 6 0 -0.606537 0.343468 4.396823 17 6 0 -1.134104 1.480940 3.910729 18 1 0 -3.349480 -0.497773 3.543526 19 1 0 0.206781 0.071009 5.034322 20 1 0 -0.933755 2.527473 3.991529 21 1 0 -2.217529 -0.616408 2.056324 22 8 0 -1.321839 -0.770416 3.932890 23 8 0 -2.236830 1.202698 3.086080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464593 0.000000 3 C 2.439460 1.342126 0.000000 4 C 2.884285 2.488596 1.502559 0.000000 5 C 2.489582 2.884983 2.545384 1.541800 0.000000 6 C 1.342281 2.438734 2.839824 2.544471 1.501968 7 H 1.087069 2.184479 3.384051 3.957830 3.494185 8 H 2.184412 1.087322 2.132214 3.493535 3.959039 9 H 3.446086 2.131794 1.086568 2.202512 3.496839 10 H 3.858077 3.328229 2.152556 1.106424 2.175410 11 H 3.054915 3.388109 3.040571 2.180681 1.111062 12 H 2.132059 3.445742 3.924679 3.496811 2.200895 13 H 3.329065 3.859998 3.451649 2.178866 1.110947 14 H 3.380260 3.047793 2.127598 1.115079 2.181684 15 C 5.383316 5.584076 4.903136 3.675585 3.792951 16 C 5.564577 6.199181 5.990070 5.024734 4.684279 17 C 5.312872 6.076053 5.840084 4.692952 4.032982 18 H 6.410157 6.515080 5.701895 4.426412 4.649311 19 H 6.030671 6.714299 6.646730 5.841155 5.516606 20 H 5.525162 6.472912 6.357890 5.216867 4.269294 21 H 4.661755 4.656028 3.870513 2.697797 3.140864 22 O 5.624525 5.926797 5.477049 4.515632 4.607468 23 O 5.182365 5.698294 5.185279 3.843513 3.370065 6 7 8 9 10 6 C 0.000000 7 H 2.132618 0.000000 8 H 3.383514 2.457857 0.000000 9 H 3.924018 4.302410 2.506468 0.000000 10 H 3.447406 4.942069 4.238374 2.435331 0.000000 11 H 2.127195 4.007139 4.377762 3.872841 2.363089 12 H 1.086799 2.507278 4.301983 5.009366 4.338220 13 H 2.153706 4.237705 4.944214 4.343050 2.652992 14 H 3.036815 4.367702 3.999370 2.662345 1.778024 15 C 4.584662 6.188125 6.561879 5.449180 3.993619 16 C 4.806353 6.030065 7.092003 6.745184 5.690485 17 C 4.295696 5.859719 7.063300 6.679005 5.260482 18 H 5.590173 7.252053 7.486829 6.121178 4.515672 19 H 5.416083 6.337277 7.515502 7.399378 6.590528 20 H 4.399451 5.988440 7.463084 7.274250 5.773041 21 H 4.013405 5.543411 5.615645 4.359382 3.046061 22 O 4.998514 6.237517 6.801768 6.053698 5.069374 23 O 4.110827 5.946733 6.746805 5.921922 4.183556 11 12 13 14 15 11 H 0.000000 12 H 2.655802 0.000000 13 H 1.775632 2.435452 0.000000 14 H 3.055180 3.872000 2.364854 0.000000 15 C 4.628562 4.846807 3.005193 2.808934 0.000000 16 C 5.624817 4.664851 3.884855 4.245169 2.289863 17 C 4.810337 4.017916 3.069615 4.139212 2.290473 18 H 5.361957 5.855701 3.830303 3.577079 1.097631 19 H 6.494732 5.208042 4.804818 5.039320 3.260642 20 H 4.887783 3.878742 3.298850 4.850042 3.262731 21 H 4.019099 4.503402 2.624138 1.750017 1.102100 22 O 5.586730 5.155296 3.907461 3.545413 1.457962 23 O 4.054699 4.100464 2.327669 3.318121 1.459818 16 17 18 19 20 16 C 0.000000 17 C 1.344789 0.000000 18 H 2.993248 2.992997 0.000000 19 H 1.068703 2.246851 3.897817 0.000000 20 H 2.245265 1.068597 3.897249 2.902147 0.000000 21 H 2.999098 3.001916 1.872740 3.901063 3.908591 22 O 1.402721 2.259279 2.082611 2.063450 3.321163 23 O 2.261454 1.404802 2.082990 3.323793 2.067093 21 22 23 21 H 0.000000 22 O 2.085061 0.000000 23 O 2.090434 2.333982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.625205 -1.266797 -0.539603 2 6 0 3.247165 0.020480 -0.857591 3 6 0 2.745281 1.163406 -0.364503 4 6 0 1.513593 1.185001 0.495823 5 6 0 1.234532 -0.156982 1.201764 6 6 0 1.679333 -1.352579 0.408916 7 1 0 2.964234 -2.131481 -1.104491 8 1 0 4.124068 -0.000914 -1.500126 9 1 0 3.183802 2.133449 -0.582096 10 1 0 1.588653 1.988814 1.252411 11 1 0 1.760258 -0.177671 2.180357 12 1 0 1.204820 -2.293567 0.674450 13 1 0 0.150576 -0.233286 1.432895 14 1 0 0.647099 1.447150 -0.155227 15 6 0 -2.137963 1.164763 0.076712 16 6 0 -2.903212 -0.754004 -0.911316 17 6 0 -2.606076 -1.058843 0.364317 18 1 0 -2.850206 1.923551 0.425629 19 1 0 -3.278796 -1.268984 -1.769138 20 1 0 -2.644129 -1.927828 0.985055 21 1 0 -1.100977 1.498339 -0.090652 22 8 0 -2.642999 0.600076 -1.168969 23 8 0 -2.124070 0.071893 1.044446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960838 0.5179849 0.4951494 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.0326593261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000017 0.000373 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586074809278E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9984 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 0.000018686 -0.000081947 0.000020436 2 6 0.000021474 0.000085177 0.000048350 3 6 -0.000366837 0.000166941 0.000185414 4 6 0.001135639 0.000602084 -0.000290224 5 6 0.000643787 -0.000914975 -0.000436725 6 6 -0.000669910 -0.000135663 0.000024664 7 1 -0.000055925 0.000025734 -0.000043300 8 1 -0.000017072 0.000008949 -0.000007187 9 1 0.000015558 -0.000111595 0.000018241 10 1 -0.000272816 -0.000079790 0.000030672 11 1 -0.000113000 0.000264877 0.000164431 12 1 0.000052287 0.000036674 0.000050550 13 1 -0.000234104 0.000064010 0.000443633 14 1 -0.000636081 0.000068481 0.000927889 15 6 -0.000158254 0.000154163 0.000990867 16 6 -0.000155681 -0.000853555 -0.000065436 17 6 -0.000100889 0.001050197 -0.000236133 18 1 -0.000037659 -0.000133873 -0.000292216 19 1 0.000093517 0.000266374 0.000057895 20 1 -0.000001469 -0.000245252 -0.000069328 21 1 0.000508574 0.000276164 -0.001174007 22 8 -0.000124858 0.000169235 0.000008452 23 8 0.000455033 -0.000682411 -0.000356938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174007 RMS 0.000405957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812967 RMS 0.000168756 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.81D-05 DEPred=-2.28D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D+00 3.5484D-01 Trust test= 1.68D+00 RLast= 1.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00247 0.00341 0.00469 0.00843 Eigenvalues --- 0.01201 0.01383 0.01624 0.01964 0.02012 Eigenvalues --- 0.02170 0.02341 0.02435 0.02621 0.02821 Eigenvalues --- 0.03866 0.04183 0.04554 0.05402 0.05949 Eigenvalues --- 0.06603 0.06921 0.07342 0.08108 0.08893 Eigenvalues --- 0.09094 0.09498 0.11574 0.12902 0.15996 Eigenvalues --- 0.16000 0.16015 0.16041 0.16061 0.16811 Eigenvalues --- 0.17702 0.18957 0.20498 0.21974 0.22052 Eigenvalues --- 0.28130 0.30361 0.31584 0.32768 0.33264 Eigenvalues --- 0.33782 0.34051 0.34356 0.34945 0.35014 Eigenvalues --- 0.35096 0.35247 0.35499 0.36181 0.36722 Eigenvalues --- 0.39339 0.39414 0.42125 0.44437 0.48495 Eigenvalues --- 0.54215 0.56983 0.63928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.25895559D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.68713 -2.58215 -0.29890 0.06787 0.12604 Iteration 1 RMS(Cart)= 0.03605092 RMS(Int)= 0.00065109 Iteration 2 RMS(Cart)= 0.00098479 RMS(Int)= 0.00011031 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00011030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76768 -0.00011 0.00121 0.00014 0.00128 2.76896 R2 2.53654 -0.00003 -0.00002 0.00015 0.00009 2.53664 R3 2.05426 -0.00005 0.00000 -0.00011 -0.00011 2.05415 R4 2.53625 -0.00004 0.00012 -0.00002 0.00006 2.53631 R5 2.05474 -0.00001 -0.00002 -0.00002 -0.00004 2.05470 R6 2.83942 -0.00040 0.00152 -0.00034 0.00121 2.84064 R7 2.05332 0.00007 -0.00035 -0.00016 -0.00051 2.05281 R8 2.91358 -0.00067 0.00011 0.00066 0.00092 2.91450 R9 2.09084 0.00024 -0.00217 -0.00011 -0.00228 2.08856 R10 2.10719 0.00011 0.00327 0.00054 0.00366 2.11086 R11 2.83831 -0.00061 0.00115 -0.00020 0.00098 2.83929 R12 2.09960 0.00012 -0.00163 -0.00015 -0.00178 2.09782 R13 2.09939 0.00009 -0.00087 0.00018 -0.00058 2.09880 R14 2.05375 0.00007 -0.00043 0.00002 -0.00041 2.05334 R15 4.39866 -0.00041 -0.04823 -0.02264 -0.07074 4.32791 R16 3.30705 -0.00081 -0.09304 -0.03919 -0.13235 3.17470 R17 2.07422 -0.00006 -0.00031 0.00015 -0.00016 2.07406 R18 2.08267 0.00033 0.00068 0.00131 0.00186 2.08453 R19 2.75515 -0.00012 0.00058 -0.00043 0.00011 2.75526 R20 2.75866 -0.00034 -0.00015 0.00004 -0.00004 2.75862 R21 2.54128 0.00038 -0.00045 0.00007 -0.00040 2.54088 R22 2.01956 0.00004 -0.00005 0.00003 -0.00001 2.01954 R23 2.65076 -0.00009 0.00334 -0.00025 0.00299 2.65375 R24 2.01936 -0.00025 0.00116 -0.00025 0.00091 2.02027 R25 2.65469 -0.00024 -0.00123 0.00008 -0.00108 2.65361 A1 2.10464 -0.00006 -0.00125 0.00020 -0.00098 2.10365 A2 2.04189 0.00003 0.00023 -0.00013 0.00007 2.04196 A3 2.13666 0.00003 0.00101 -0.00007 0.00092 2.13757 A4 2.10588 -0.00008 -0.00063 -0.00010 -0.00064 2.10523 A5 2.04147 0.00005 -0.00030 0.00008 -0.00026 2.04122 A6 2.13583 0.00003 0.00091 0.00002 0.00090 2.13672 A7 2.12837 -0.00009 -0.00241 -0.00099 -0.00320 2.12517 A8 2.13621 0.00003 0.00221 0.00014 0.00225 2.13846 A9 2.01824 0.00007 0.00023 0.00080 0.00093 2.01917 A10 1.98016 0.00016 -0.00514 0.00003 -0.00490 1.97525 A11 1.92449 -0.00008 0.00238 0.00030 0.00261 1.92710 A12 1.88185 0.00010 -0.00065 0.00087 0.00015 1.88200 A13 1.90872 0.00002 0.00050 0.00086 0.00130 1.91002 A14 1.90849 -0.00014 -0.00210 -0.00137 -0.00349 1.90500 A15 1.85581 -0.00009 0.00562 -0.00077 0.00485 1.86067 A16 1.97965 0.00009 -0.00417 -0.00106 -0.00494 1.97471 A17 1.91117 0.00009 0.00058 0.00070 0.00118 1.91235 A18 1.90884 -0.00007 -0.00599 0.00093 -0.00499 1.90384 A19 1.88597 -0.00002 0.00208 -0.00071 0.00139 1.88737 A20 1.92208 0.00002 0.00083 0.00067 0.00122 1.92329 A21 1.85163 -0.00013 0.00752 -0.00052 0.00702 1.85865 A22 2.13038 -0.00001 -0.00174 -0.00046 -0.00204 2.12834 A23 2.13608 -0.00002 0.00261 -0.00021 0.00232 2.13841 A24 2.01634 0.00003 -0.00094 0.00070 -0.00032 2.01602 A25 2.71349 0.00012 -0.01193 -0.00522 -0.01670 2.69679 A26 2.43648 0.00013 -0.00157 0.00165 -0.00005 2.43644 A27 2.03710 -0.00006 0.00719 -0.00098 0.00634 2.04344 A28 1.89080 0.00005 0.00128 -0.00034 0.00090 1.89170 A29 1.88912 0.00019 -0.00619 0.00148 -0.00476 1.88436 A30 1.88958 0.00013 -0.00096 -0.00001 -0.00115 1.88843 A31 1.89474 -0.00035 -0.00077 -0.00009 -0.00088 1.89386 A32 1.85431 0.00005 -0.00124 0.00003 -0.00106 1.85326 A33 2.38885 -0.00031 0.00689 -0.00051 0.00638 2.39523 A34 1.93058 0.00004 -0.00025 -0.00049 -0.00076 1.92981 A35 1.96375 0.00027 -0.00665 0.00100 -0.00564 1.95811 A36 2.38545 0.00013 0.00157 -0.00037 0.00113 2.38658 A37 1.93115 -0.00026 -0.00054 0.00037 -0.00003 1.93112 A38 1.96658 0.00014 -0.00104 -0.00001 -0.00112 1.96547 A39 2.78367 0.00030 0.00190 0.00192 0.00364 2.78730 A40 1.85585 -0.00007 -0.00014 0.00043 0.00024 1.85609 A41 1.79065 0.00005 0.01008 0.00427 0.01441 1.80506 A42 1.88658 -0.00007 0.00550 0.00367 0.00910 1.89568 A43 1.85289 0.00023 0.00215 -0.00034 0.00159 1.85448 D1 -0.18298 0.00002 -0.00871 -0.00312 -0.01183 -0.19481 D2 2.95459 0.00004 -0.01102 -0.00205 -0.01308 2.94151 D3 2.95683 0.00001 -0.01058 -0.00094 -0.01149 2.94534 D4 -0.18878 0.00003 -0.01288 0.00013 -0.01274 -0.20152 D5 -0.02153 -0.00004 0.00189 0.00191 0.00385 -0.01768 D6 -3.13206 -0.00004 0.00442 0.00070 0.00519 -3.12687 D7 3.12195 -0.00003 0.00386 -0.00039 0.00349 3.12543 D8 0.01142 -0.00003 0.00639 -0.00159 0.00482 0.01624 D9 -0.03026 0.00006 -0.00489 0.00006 -0.00485 -0.03510 D10 -3.14145 0.00006 -0.00600 0.00194 -0.00406 3.13767 D11 3.11557 0.00004 -0.00245 -0.00107 -0.00353 3.11205 D12 0.00438 0.00004 -0.00356 0.00081 -0.00274 0.00163 D13 0.40348 -0.00004 0.02271 0.00374 0.02647 0.42995 D14 2.55117 0.00004 0.02144 0.00511 0.02660 2.57777 D15 -1.71281 -0.00005 0.02907 0.00485 0.03388 -1.67893 D16 -2.76658 -0.00004 0.02378 0.00198 0.02576 -2.74081 D17 -0.61889 0.00004 0.02251 0.00334 0.02589 -0.59300 D18 1.40032 -0.00005 0.03014 0.00308 0.03317 1.43349 D19 -0.55665 -0.00006 -0.02712 -0.00459 -0.03170 -0.58835 D20 1.55147 0.00004 -0.02671 -0.00570 -0.03239 1.51909 D21 -2.70959 -0.00009 -0.02072 -0.00540 -0.02611 -2.73570 D22 -2.71299 -0.00008 -0.02695 -0.00564 -0.03259 -2.74558 D23 -0.60487 0.00002 -0.02654 -0.00675 -0.03327 -0.63814 D24 1.41726 -0.00012 -0.02055 -0.00645 -0.02700 1.39025 D25 1.54463 0.00009 -0.03280 -0.00443 -0.03717 1.50745 D26 -2.63044 0.00019 -0.03239 -0.00554 -0.03786 -2.66830 D27 -0.60831 0.00005 -0.02640 -0.00525 -0.03159 -0.63990 D28 2.96379 0.00012 0.04395 0.01339 0.05752 3.02131 D29 0.80343 -0.00005 0.05197 0.01365 0.06559 0.86902 D30 -1.25555 0.00004 0.04936 0.01377 0.06319 -1.19236 D31 0.39495 0.00004 0.01639 0.00170 0.01807 0.41303 D32 -2.77571 0.00005 0.01408 0.00282 0.01687 -2.75883 D33 -1.72732 -0.00012 0.01678 0.00200 0.01880 -1.70852 D34 1.38521 -0.00012 0.01446 0.00312 0.01760 1.40280 D35 2.54062 0.00003 0.00619 0.00266 0.00896 2.54958 D36 -0.63004 0.00003 0.00388 0.00378 0.00776 -0.62228 D37 0.63476 0.00012 -0.04434 -0.02202 -0.06604 0.56872 D38 -1.55188 0.00004 -0.03543 -0.02179 -0.05715 -1.60903 D39 2.69451 0.00013 -0.04252 -0.02100 -0.06336 2.63115 D40 -0.36509 0.00004 0.05821 0.02481 0.08302 -0.28207 D41 1.58803 0.00030 0.06665 0.02768 0.09484 1.68287 D42 -0.89550 0.00009 0.04357 0.02160 0.06537 -0.83014 D43 2.54587 -0.00006 -0.08203 -0.03160 -0.11352 2.43234 D44 -1.59968 0.00007 -0.07602 -0.03276 -0.10872 -1.70840 D45 0.40628 0.00002 -0.07839 -0.03279 -0.11102 0.29526 D46 -2.02553 -0.00021 0.01353 -0.00268 0.01084 -2.01469 D47 2.03314 -0.00026 0.00434 -0.00122 0.00309 2.03623 D48 0.00084 0.00006 0.00634 -0.00112 0.00522 0.00606 D49 -2.27974 0.00018 0.00643 0.00608 0.01268 -2.26706 D50 2.02540 0.00014 -0.00447 0.00039 -0.00407 2.02133 D51 -0.05289 -0.00001 0.01073 0.00579 0.01679 -0.03611 D52 -2.03094 -0.00005 -0.00017 0.00010 0.00004 -2.03090 D53 1.97594 0.00000 0.00860 0.00575 0.01447 1.99041 D54 -0.00210 -0.00003 -0.00231 0.00005 -0.00228 -0.00438 D55 -0.00855 -0.00002 -0.00596 0.00095 -0.00504 -0.01359 D56 3.13601 0.00000 -0.00096 -0.00041 -0.00139 3.13462 D57 3.13637 0.00003 0.00214 -0.00055 0.00157 3.13795 D58 -0.00225 0.00005 0.00715 -0.00190 0.00523 0.00298 D59 0.00081 -0.00007 -0.00836 0.00186 -0.00649 -0.00568 D60 -3.13831 -0.00003 -0.00237 0.00076 -0.00167 -3.13998 D61 -1.90817 -0.00014 -0.01755 -0.00514 -0.02274 -1.93092 D62 0.00270 -0.00001 -0.00281 0.00111 -0.00169 0.00101 D63 1.23563 -0.00013 -0.01383 -0.00615 -0.02003 1.21559 D64 -3.13669 0.00001 0.00091 0.00010 0.00102 -3.13566 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.136119 0.001800 NO RMS Displacement 0.036494 0.001200 NO Predicted change in Energy=-6.195575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085407 0.858706 -0.890340 2 6 0 0.535336 -0.246023 -1.680284 3 6 0 -0.734796 -0.643895 -1.507498 4 6 0 -1.628490 -0.012659 -0.476737 5 6 0 -1.208113 1.424503 -0.107281 6 6 0 0.279212 1.633535 -0.147684 7 1 0 2.160604 1.011451 -0.937419 8 1 0 1.199238 -0.712919 -2.403794 9 1 0 -1.175112 -1.456440 -2.078408 10 1 0 -2.677404 -0.010985 -0.824991 11 1 0 -1.677234 2.142066 -0.812545 12 1 0 0.650453 2.469040 0.439483 13 1 0 -1.602595 1.670229 0.901440 14 1 0 -1.597364 -0.650552 0.439698 15 6 0 -2.354860 -0.269024 3.046592 16 6 0 -0.634018 0.364484 4.420549 17 6 0 -1.164877 1.488956 3.909048 18 1 0 -3.329171 -0.527845 3.480573 19 1 0 0.160761 0.104172 5.085887 20 1 0 -0.988888 2.540266 3.990955 21 1 0 -2.145498 -0.636140 2.027677 22 8 0 -1.309731 -0.766087 3.933420 23 8 0 -2.232882 1.185665 3.049254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465270 0.000000 3 C 2.439638 1.342159 0.000000 4 C 2.880205 2.486991 1.503202 0.000000 5 C 2.488683 2.881772 2.542224 1.542286 0.000000 6 C 1.342330 2.438688 2.839717 2.541172 1.502486 7 H 1.087012 2.185082 3.383563 3.951994 3.493994 8 H 2.184835 1.087301 2.132744 3.492844 3.954476 9 H 3.446934 2.132896 1.086300 2.203499 3.490883 10 H 3.862561 3.332937 2.154093 1.105217 2.175901 11 H 3.047171 3.369185 3.022040 2.181280 1.110120 12 H 2.133259 3.446481 3.924285 3.491686 2.200972 13 H 3.330826 3.861097 3.451264 2.175352 1.110638 14 H 3.353226 3.034201 2.129704 1.117018 2.180953 15 C 5.348518 5.540497 4.848181 3.606547 3.758986 16 C 5.604126 6.241816 6.014044 5.011449 4.685560 17 C 5.338082 6.094383 5.837207 4.658851 4.017079 18 H 6.365211 6.453548 5.623620 4.337976 4.602526 19 H 6.094225 6.785573 6.695845 5.844472 5.530469 20 H 5.563937 6.499971 6.358964 5.185247 4.253061 21 H 4.603057 4.592171 3.806258 2.632131 3.111750 22 O 5.625416 5.931982 5.472574 4.485392 4.597421 23 O 5.161235 5.664035 5.133765 3.772782 3.327298 6 7 8 9 10 6 C 0.000000 7 H 2.133144 0.000000 8 H 3.382651 2.459254 0.000000 9 H 3.923099 4.303411 2.509231 0.000000 10 H 3.450328 4.946143 4.244253 2.432546 0.000000 11 H 2.127985 4.002859 4.353975 3.847568 2.374052 12 H 1.086579 2.510176 4.302355 5.008180 4.338669 13 H 2.154810 4.239936 4.945122 4.340311 2.638609 14 H 3.013903 4.333708 3.988775 2.677427 1.781845 15 C 4.556475 6.156409 6.521914 5.391418 3.893555 16 C 4.828378 6.077524 7.147957 6.770893 5.641993 17 C 4.308523 5.897039 7.091492 6.672713 5.191212 18 H 5.554840 7.212885 7.427417 6.033617 4.385182 19 H 5.453737 6.411142 7.605353 7.452999 6.557966 20 H 4.422508 6.045283 7.500929 7.269492 5.705550 21 H 3.970244 5.481684 5.552575 4.298195 2.968410 22 O 4.993830 6.239226 6.816013 6.052833 5.008311 23 O 4.090430 5.935203 6.717128 5.864514 4.079136 11 12 13 14 15 11 H 0.000000 12 H 2.663196 0.000000 13 H 1.779311 2.434692 0.000000 14 H 3.061569 3.845066 2.366275 0.000000 15 C 4.600594 4.829691 2.988023 2.741397 0.000000 16 C 5.624355 4.682724 3.876498 4.219657 2.291373 17 C 4.794007 4.036566 3.044694 4.098893 2.291372 18 H 5.318664 5.836690 3.803225 3.501590 1.097547 19 H 6.505592 5.236551 4.803285 5.024707 3.259808 20 H 4.868881 3.912220 3.267828 4.812794 3.263405 21 H 4.000570 4.470105 2.623450 1.679981 1.103083 22 O 5.578225 5.149365 3.900552 3.507445 1.458022 23 O 4.017081 4.095311 2.290233 3.253515 1.459797 16 17 18 19 20 16 C 0.000000 17 C 1.344575 0.000000 18 H 2.990595 2.989189 0.000000 19 H 1.068696 2.249421 3.893085 0.000000 20 H 2.245999 1.069080 3.892393 2.907769 0.000000 21 H 3.001942 3.002866 1.877156 3.901223 3.909189 22 O 1.404306 2.259823 2.083259 2.061039 3.322382 23 O 2.260786 1.404231 2.079424 3.323707 2.066220 21 22 23 21 H 0.000000 22 O 2.085005 0.000000 23 O 2.090510 2.333087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.633387 -1.250714 -0.569708 2 6 0 3.254090 0.048724 -0.840270 3 6 0 2.735724 1.174474 -0.325124 4 6 0 1.483565 1.160792 0.506457 5 6 0 1.223717 -0.197140 1.189939 6 6 0 1.679823 -1.368983 0.367617 7 1 0 2.980218 -2.095527 -1.159279 8 1 0 4.143769 0.049332 -1.465326 9 1 0 3.172458 2.153146 -0.502643 10 1 0 1.520647 1.956834 1.272254 11 1 0 1.755031 -0.230823 2.164074 12 1 0 1.207558 -2.318603 0.603927 13 1 0 0.140553 -0.287331 1.418276 14 1 0 0.624429 1.403408 -0.164924 15 6 0 -2.096380 1.163352 0.069228 16 6 0 -2.937752 -0.737676 -0.894398 17 6 0 -2.616666 -1.047254 0.374045 18 1 0 -2.783876 1.936626 0.435297 19 1 0 -3.346416 -1.239187 -1.745040 20 1 0 -2.663345 -1.912708 0.999938 21 1 0 -1.053761 1.468302 -0.122457 22 8 0 -2.642554 0.608608 -1.163567 23 8 0 -2.089235 0.071776 1.038465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178974 0.5202121 0.4967401 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5370651728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007735 -0.000442 0.000528 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.587008875870E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9984 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 -0.000072115 -0.000255361 -0.000058970 2 6 0.000168781 0.000204210 0.000163988 3 6 -0.000575871 0.000134337 0.000557421 4 6 0.001990181 0.000775658 -0.000686785 5 6 0.001015207 -0.001897821 -0.000310347 6 6 -0.000889230 0.000022178 -0.000085915 7 1 -0.000094420 0.000083666 -0.000093747 8 1 -0.000066126 0.000040117 -0.000024681 9 1 0.000116019 -0.000161358 0.000011440 10 1 -0.000589858 -0.000170401 0.000029281 11 1 -0.000335848 0.000516951 0.000209270 12 1 0.000219077 -0.000027351 0.000082228 13 1 -0.000364878 0.000668301 0.000433685 14 1 -0.000945209 0.000102797 0.000437464 15 6 0.000194114 0.000508177 0.001813272 16 6 -0.000287722 -0.002030879 -0.000657386 17 6 -0.000023829 0.001216806 0.000190323 18 1 -0.000064089 -0.000581104 -0.000530691 19 1 0.000108919 0.000712570 0.000147529 20 1 0.000063802 -0.000463135 -0.000021140 21 1 0.000309654 0.000086499 -0.001207734 22 8 -0.000156164 0.000814571 0.000251649 23 8 0.000279604 -0.000299428 -0.000650153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030879 RMS 0.000639433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814570 RMS 0.000236665 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -9.34D-05 DEPred=-6.20D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D+00 1.0495D+00 Trust test= 1.51D+00 RLast= 3.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00045 0.00178 0.00331 0.00513 0.00837 Eigenvalues --- 0.01210 0.01382 0.01627 0.01957 0.02012 Eigenvalues --- 0.02165 0.02370 0.02425 0.02647 0.02830 Eigenvalues --- 0.03847 0.04226 0.04569 0.05408 0.05902 Eigenvalues --- 0.06580 0.06828 0.07302 0.08140 0.08894 Eigenvalues --- 0.09173 0.09516 0.11593 0.12834 0.15995 Eigenvalues --- 0.16000 0.16015 0.16039 0.16061 0.16945 Eigenvalues --- 0.17875 0.19397 0.20493 0.21961 0.21998 Eigenvalues --- 0.27971 0.30344 0.31588 0.32686 0.33239 Eigenvalues --- 0.33781 0.34020 0.34380 0.34946 0.35015 Eigenvalues --- 0.35096 0.35249 0.35424 0.36181 0.36630 Eigenvalues --- 0.39334 0.39911 0.42489 0.45243 0.48766 Eigenvalues --- 0.54195 0.56938 0.63865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.49749656D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.73220 -5.62176 2.93461 0.85233 0.10261 Iteration 1 RMS(Cart)= 0.03769569 RMS(Int)= 0.00087336 Iteration 2 RMS(Cart)= 0.00068919 RMS(Int)= 0.00070438 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00070438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76896 -0.00034 -0.00044 -0.00050 -0.00117 2.76779 R2 2.53664 -0.00005 0.00026 -0.00021 -0.00008 2.53655 R3 2.05415 -0.00008 -0.00032 0.00012 -0.00019 2.05396 R4 2.53631 -0.00006 -0.00008 0.00025 0.00006 2.53637 R5 2.05470 -0.00004 0.00002 -0.00001 0.00001 2.05471 R6 2.84064 -0.00067 -0.00190 -0.00019 -0.00198 2.83866 R7 2.05281 0.00007 0.00063 -0.00021 0.00041 2.05322 R8 2.91450 -0.00068 -0.00137 -0.00086 -0.00204 2.91246 R9 2.08856 0.00055 0.00226 -0.00010 0.00215 2.09071 R10 2.11086 -0.00009 0.00254 0.00058 0.00315 2.11401 R11 2.83929 -0.00065 -0.00296 0.00101 -0.00187 2.83742 R12 2.09782 0.00034 0.00044 0.00047 0.00091 2.09873 R13 2.09880 0.00043 0.00301 -0.00036 0.00248 2.10128 R14 2.05334 0.00010 0.00098 -0.00017 0.00081 2.05415 R15 4.32791 -0.00022 -0.07326 -0.00402 -0.07740 4.25051 R16 3.17470 -0.00053 -0.07357 -0.01490 -0.08830 3.08640 R17 2.07406 -0.00002 -0.00087 0.00010 -0.00077 2.07330 R18 2.08453 0.00068 0.00452 0.00089 0.00558 2.09010 R19 2.75526 -0.00024 -0.00198 0.00040 -0.00162 2.75365 R20 2.75862 -0.00006 -0.00098 -0.00014 -0.00079 2.75783 R21 2.54088 0.00037 0.00103 0.00003 0.00091 2.54178 R22 2.01954 0.00000 0.00029 -0.00025 0.00004 2.01958 R23 2.65375 -0.00075 -0.00117 -0.00042 -0.00187 2.65188 R24 2.02027 -0.00045 -0.00166 0.00026 -0.00140 2.01887 R25 2.65361 -0.00001 -0.00029 0.00018 0.00006 2.65367 A1 2.10365 0.00000 0.00088 -0.00007 0.00097 2.10462 A2 2.04196 0.00001 -0.00020 0.00002 -0.00026 2.04170 A3 2.13757 -0.00002 -0.00067 0.00004 -0.00071 2.13686 A4 2.10523 -0.00009 0.00074 -0.00006 0.00091 2.10615 A5 2.04122 0.00008 0.00005 -0.00010 -0.00017 2.04105 A6 2.13672 0.00001 -0.00078 0.00014 -0.00076 2.13597 A7 2.12517 -0.00011 0.00114 0.00040 0.00211 2.12728 A8 2.13846 -0.00006 -0.00126 -0.00016 -0.00171 2.13674 A9 2.01917 0.00017 0.00007 -0.00010 -0.00032 2.01885 A10 1.97525 0.00028 0.00610 -0.00004 0.00687 1.98212 A11 1.92710 -0.00007 -0.00243 0.00049 -0.00203 1.92506 A12 1.88200 0.00004 0.00103 0.00079 0.00061 1.88261 A13 1.91002 0.00003 0.00161 -0.00128 -0.00024 1.90978 A14 1.90500 -0.00015 -0.00174 -0.00016 -0.00112 1.90387 A15 1.86067 -0.00017 -0.00551 0.00026 -0.00481 1.85586 A16 1.97471 0.00001 0.00439 -0.00049 0.00466 1.97936 A17 1.91235 0.00012 0.00465 -0.00195 0.00237 1.91473 A18 1.90384 0.00015 -0.00192 0.00194 -0.00006 1.90378 A19 1.88737 -0.00001 0.00041 -0.00016 0.00022 1.88759 A20 1.92329 0.00003 -0.00034 0.00004 -0.00001 1.92329 A21 1.85865 -0.00033 -0.00815 0.00064 -0.00799 1.85067 A22 2.12834 -0.00003 0.00204 0.00005 0.00257 2.13091 A23 2.13841 -0.00017 -0.00197 -0.00048 -0.00269 2.13572 A24 2.01602 0.00020 -0.00001 0.00039 0.00015 2.01617 A25 2.69679 -0.00013 0.00993 -0.00497 0.00828 2.70507 A26 2.43644 0.00026 -0.00210 0.00429 0.00678 2.44322 A27 2.04344 -0.00036 -0.00505 -0.00011 -0.00479 2.03865 A28 1.89170 0.00000 0.00342 -0.00118 0.00245 1.89415 A29 1.88436 0.00048 0.00300 0.00155 0.00404 1.88840 A30 1.88843 0.00020 0.00089 0.00169 0.00094 1.88937 A31 1.89386 -0.00038 -0.00228 -0.00217 -0.00302 1.89084 A32 1.85326 0.00010 0.00041 0.00024 0.00086 1.85411 A33 2.39523 -0.00081 -0.00520 -0.00068 -0.00584 2.38939 A34 1.92981 0.00015 0.00034 0.00040 0.00071 1.93052 A35 1.95811 0.00066 0.00482 0.00029 0.00515 1.96326 A36 2.38658 0.00000 -0.00009 -0.00002 -0.00029 2.38629 A37 1.93112 -0.00023 -0.00124 -0.00013 -0.00101 1.93011 A38 1.96547 0.00023 0.00133 0.00016 0.00131 1.96678 A39 2.78730 0.00024 0.00387 0.00218 0.00781 2.79512 A40 1.85609 0.00006 0.00005 -0.00035 -0.00023 1.85585 A41 1.80506 0.00010 -0.00596 0.00390 -0.00152 1.80354 A42 1.89568 0.00007 0.03369 -0.00298 0.03132 1.92700 A43 1.85448 -0.00009 0.00035 -0.00015 -0.00030 1.85418 D1 -0.19481 0.00007 0.01003 0.00273 0.01271 -0.18211 D2 2.94151 0.00005 0.01284 -0.00173 0.01100 2.95251 D3 2.94534 0.00005 0.01287 -0.00095 0.01200 2.95734 D4 -0.20152 0.00004 0.01568 -0.00541 0.01029 -0.19123 D5 -0.01768 -0.00007 0.00110 -0.00416 -0.00289 -0.02057 D6 -3.12687 -0.00010 -0.00163 -0.00259 -0.00401 -3.13088 D7 3.12543 -0.00006 -0.00190 -0.00027 -0.00214 3.12330 D8 0.01624 -0.00009 -0.00462 0.00130 -0.00326 0.01298 D9 -0.03510 0.00010 0.00474 -0.00031 0.00430 -0.03081 D10 3.13767 0.00006 0.00677 -0.00572 0.00097 3.13864 D11 3.11205 0.00011 0.00178 0.00440 0.00610 3.11815 D12 0.00163 0.00008 0.00381 -0.00102 0.00278 0.00441 D13 0.42995 -0.00014 -0.02735 -0.00035 -0.02745 0.40251 D14 2.57777 0.00006 -0.02269 -0.00169 -0.02432 2.55345 D15 -1.67893 -0.00015 -0.02990 -0.00067 -0.03081 -1.70974 D16 -2.74081 -0.00011 -0.02928 0.00471 -0.02436 -2.76518 D17 -0.59300 0.00009 -0.02462 0.00338 -0.02124 -0.61423 D18 1.43349 -0.00012 -0.03183 0.00440 -0.02773 1.40577 D19 -0.58835 0.00006 0.03498 -0.00071 0.03419 -0.55416 D20 1.51909 0.00015 0.04183 -0.00262 0.03930 1.55839 D21 -2.73570 -0.00010 0.03355 -0.00185 0.03101 -2.70469 D22 -2.74558 -0.00007 0.03258 -0.00036 0.03213 -2.71345 D23 -0.63814 0.00001 0.03944 -0.00227 0.03724 -0.60090 D24 1.39025 -0.00023 0.03116 -0.00150 0.02895 1.41921 D25 1.50745 0.00019 0.03927 0.00015 0.03865 1.54611 D26 -2.66830 0.00028 0.04613 -0.00176 0.04377 -2.62453 D27 -0.63990 0.00004 0.03785 -0.00099 0.03548 -0.60442 D28 3.02131 0.00014 -0.00608 -0.00121 -0.00741 3.01390 D29 0.86902 -0.00014 -0.01324 -0.00156 -0.01551 0.85352 D30 -1.19236 -0.00001 -0.01118 -0.00010 -0.01200 -1.20436 D31 0.41303 -0.00004 -0.02424 0.00320 -0.02105 0.39197 D32 -2.75883 -0.00002 -0.02172 0.00173 -0.02006 -2.77889 D33 -1.70852 -0.00020 -0.03333 0.00610 -0.02726 -1.73578 D34 1.40280 -0.00018 -0.03080 0.00462 -0.02626 1.37654 D35 2.54958 0.00018 -0.02375 0.00540 -0.01783 2.53175 D36 -0.62228 0.00020 -0.02122 0.00393 -0.01684 -0.63912 D37 0.56872 0.00008 0.00038 -0.01358 -0.01257 0.55616 D38 -1.60903 -0.00005 -0.00370 -0.01432 -0.01840 -1.62743 D39 2.63115 0.00012 0.00035 -0.01452 -0.01418 2.61697 D40 -0.28207 0.00014 -0.05744 0.02074 -0.03617 -0.31824 D41 1.68287 0.00011 -0.04685 0.02119 -0.02446 1.65841 D42 -0.83014 0.00017 -0.01690 0.02791 0.01069 -0.81945 D43 2.43234 0.00010 -0.02417 -0.02134 -0.04448 2.38787 D44 -1.70840 0.00000 -0.02246 -0.02161 -0.04390 -1.75229 D45 0.29526 0.00003 -0.02269 -0.02156 -0.04397 0.25129 D46 -2.01469 -0.00055 -0.01174 -0.00267 -0.01421 -2.02890 D47 2.03623 -0.00023 -0.00834 -0.00288 -0.01050 2.02573 D48 0.00606 0.00006 -0.00636 -0.00131 -0.00789 -0.00183 D49 -2.26706 0.00030 0.04693 -0.00116 0.04651 -2.22056 D50 2.02133 0.00021 0.01173 0.00055 0.01234 2.03367 D51 -0.03611 -0.00008 0.04110 -0.00171 0.04123 0.00512 D52 -2.03090 -0.00017 0.00590 0.00001 0.00706 -2.02384 D53 1.99041 0.00002 0.04124 -0.00067 0.04128 2.03169 D54 -0.00438 -0.00007 0.00604 0.00104 0.00711 0.00273 D55 -0.01359 0.00006 0.00273 0.00074 0.00349 -0.01011 D56 3.13462 0.00002 0.00142 0.00048 0.00202 3.13664 D57 3.13795 0.00002 0.00078 -0.00022 0.00009 3.13804 D58 0.00298 -0.00002 -0.00052 -0.00048 -0.00138 0.00160 D59 -0.00568 -0.00002 0.00438 0.00114 0.00589 0.00021 D60 -3.13998 -0.00005 0.00282 0.00044 0.00344 -3.13653 D61 -1.93092 -0.00005 -0.01142 -0.00345 -0.01588 -1.94679 D62 0.00101 0.00006 -0.00357 -0.00038 -0.00373 -0.00271 D63 1.21559 -0.00008 -0.01240 -0.00365 -0.01697 1.19863 D64 -3.13566 0.00003 -0.00455 -0.00057 -0.00482 -3.14048 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.143720 0.001800 NO RMS Displacement 0.037703 0.001200 NO Predicted change in Energy=-1.160789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076483 0.887808 -0.908150 2 6 0 0.542642 -0.248006 -1.663227 3 6 0 -0.719211 -0.664111 -1.473326 4 6 0 -1.623495 -0.019532 -0.461768 5 6 0 -1.217704 1.423470 -0.103450 6 6 0 0.263321 1.661018 -0.171503 7 1 0 2.146820 1.064816 -0.974619 8 1 0 1.210886 -0.722303 -2.377879 9 1 0 -1.145040 -1.501299 -2.019505 10 1 0 -2.669808 -0.028984 -0.821164 11 1 0 -1.714458 2.135193 -0.796358 12 1 0 0.626754 2.516516 0.392083 13 1 0 -1.599242 1.666736 0.912265 14 1 0 -1.603486 -0.645910 0.464895 15 6 0 -2.362832 -0.245850 3.024651 16 6 0 -0.645602 0.325632 4.427230 17 6 0 -1.126995 1.469055 3.907598 18 1 0 -3.355352 -0.476049 3.431630 19 1 0 0.129530 0.042638 5.106378 20 1 0 -0.912835 2.512338 3.991527 21 1 0 -2.142998 -0.616975 2.006194 22 8 0 -1.355198 -0.779200 3.932145 23 8 0 -2.192203 1.203504 3.031946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464650 0.000000 3 C 2.439753 1.342191 0.000000 4 C 2.883124 2.487539 1.502152 0.000000 5 C 2.489532 2.885403 2.546183 1.541205 0.000000 6 C 1.342287 2.438776 2.840130 2.543340 1.501498 7 H 1.086909 2.184278 3.384085 3.956527 3.493936 8 H 2.184176 1.087306 2.132340 3.492718 3.959218 9 H 3.446463 2.132123 1.086520 2.202520 3.497258 10 H 3.857819 3.328194 2.152564 1.106357 2.175624 11 H 3.059055 3.394937 3.047114 2.182445 1.110602 12 H 2.132030 3.445861 3.925273 3.496316 2.200529 13 H 3.328685 3.858375 3.449398 2.175329 1.111948 14 H 3.379316 3.048458 2.130487 1.118684 2.180407 15 C 5.346119 5.515249 4.807102 3.571128 3.725985 16 C 5.634527 6.231745 5.983441 4.997771 4.696766 17 C 5.327719 6.063833 5.802674 4.642603 4.012333 18 H 6.350981 6.419028 5.571643 4.285591 4.546922 19 H 6.146998 6.788423 6.671759 5.837912 5.555542 20 H 5.532027 6.458650 6.323918 5.171774 4.248226 21 H 4.595958 4.562176 3.759847 2.591845 3.077366 22 O 5.667490 5.932297 5.443973 4.467164 4.599640 23 O 5.129164 5.624136 5.094622 3.745035 3.290706 6 7 8 9 10 6 C 0.000000 7 H 2.132608 0.000000 8 H 3.383222 2.457419 0.000000 9 H 3.924135 4.302683 2.507121 0.000000 10 H 3.446942 4.941645 4.238376 2.434882 0.000000 11 H 2.127650 4.010854 4.384532 3.878710 2.365791 12 H 1.087010 2.507171 4.301610 5.009776 4.338071 13 H 2.154931 4.237407 4.942608 4.340279 2.650727 14 H 3.035109 4.366186 4.000986 2.667228 1.780895 15 C 4.555022 6.168384 6.495059 5.338789 3.864137 16 C 4.874192 6.125683 7.131215 6.719189 5.636382 17 C 4.313803 5.892140 7.055137 6.629772 5.194765 18 H 5.535740 7.215483 7.393346 5.970887 4.330831 19 H 5.522055 6.487899 7.600564 7.401789 6.555699 20 H 4.408958 6.009943 7.452679 7.231577 5.719027 21 H 3.965096 5.487824 5.520845 4.240778 2.935510 22 O 5.041250 6.304035 6.812080 5.998978 4.988484 23 O 4.062143 5.907531 6.675024 5.824917 4.073523 11 12 13 14 15 11 H 0.000000 12 H 2.653126 0.000000 13 H 1.775421 2.438806 0.000000 14 H 3.055750 3.870428 2.355523 0.000000 15 C 4.548611 4.847546 2.950123 2.699815 0.000000 16 C 5.630527 4.764585 3.881104 4.190648 2.289694 17 C 4.787072 4.065914 3.038768 4.068454 2.290805 18 H 5.233259 5.835363 3.744683 3.449551 1.097142 19 H 6.528505 5.347138 4.818395 5.002080 3.260166 20 H 4.869157 3.914888 3.266199 4.784210 3.262659 21 H 3.951249 4.482817 2.589920 1.633252 1.106035 22 O 5.566103 5.227037 3.893821 3.478683 1.457167 23 O 3.968904 4.079142 2.249274 3.218178 1.459381 16 17 18 19 20 16 C 0.000000 17 C 1.345055 0.000000 18 H 2.996107 2.995922 0.000000 19 H 1.068718 2.247353 3.901054 0.000000 20 H 2.245648 1.068340 3.899978 2.903247 0.000000 21 H 2.998686 2.999853 1.876574 3.900079 3.904799 22 O 1.403314 2.259940 2.083995 2.063652 3.321662 23 O 2.260409 1.404262 2.081720 3.322849 2.066550 21 22 23 21 H 0.000000 22 O 2.087160 0.000000 23 O 2.090151 2.332821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.650937 -1.227812 -0.591863 2 6 0 3.236530 0.088564 -0.855372 3 6 0 2.700447 1.196170 -0.319368 4 6 0 1.465695 1.146740 0.534684 5 6 0 1.220288 -0.229267 1.184064 6 6 0 1.704089 -1.378479 0.347558 7 1 0 3.017086 -2.058898 -1.189025 8 1 0 4.117454 0.117398 -1.492065 9 1 0 3.112928 2.186133 -0.493605 10 1 0 1.512589 1.922190 1.322406 11 1 0 1.734565 -0.276416 2.167290 12 1 0 1.256945 -2.343121 0.573651 13 1 0 0.135138 -0.341229 1.399336 14 1 0 0.590655 1.407422 -0.111694 15 6 0 -2.083984 1.142880 0.143891 16 6 0 -2.946722 -0.683276 -0.934782 17 6 0 -2.599379 -1.083627 0.301439 18 1 0 -2.753757 1.895476 0.578313 19 1 0 -3.373765 -1.127798 -1.807819 20 1 0 -2.631471 -1.992211 0.862505 21 1 0 -1.040678 1.455449 -0.048797 22 8 0 -2.660738 0.679192 -1.111371 23 8 0 -2.059899 -0.013663 1.033621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171072 0.5229494 0.4984619 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.8323706262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.020383 -0.001247 -0.001995 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588036804235E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9984 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 -0.000050365 -0.000237727 0.000087930 2 6 -0.000033267 0.000167897 -0.000107096 3 6 -0.000281264 0.000321602 0.000204275 4 6 0.000990784 0.000102167 -0.000275793 5 6 0.000520628 -0.000929032 -0.000206354 6 6 -0.000527641 0.000086573 0.000057115 7 1 0.000008558 0.000074003 -0.000062753 8 1 0.000005036 -0.000074448 0.000036297 9 1 0.000059399 -0.000147667 0.000073143 10 1 -0.000221345 -0.000073084 -0.000002213 11 1 -0.000125094 0.000197569 -0.000026812 12 1 0.000037911 -0.000014041 0.000031899 13 1 0.000030143 0.000495450 0.000233395 14 1 -0.000699753 0.000195912 0.000089257 15 6 -0.000070222 0.000071235 0.000548257 16 6 -0.000118752 -0.000836336 -0.000348550 17 6 0.000070444 0.000489790 0.000233960 18 1 -0.000023955 -0.000319949 -0.000176237 19 1 0.000034959 0.000296709 0.000067929 20 1 0.000047493 -0.000137228 -0.000007644 21 1 0.000322998 0.000124924 -0.000377349 22 8 0.000001187 0.000297188 0.000322405 23 8 0.000022120 -0.000151507 -0.000395064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990784 RMS 0.000299529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478198 RMS 0.000121563 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.03D-04 DEPred=-1.16D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D+00 6.7345D-01 Trust test= 8.86D-01 RLast= 2.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00045 0.00133 0.00328 0.00546 0.00852 Eigenvalues --- 0.01177 0.01399 0.01635 0.01943 0.02021 Eigenvalues --- 0.02106 0.02336 0.02388 0.02646 0.02820 Eigenvalues --- 0.03549 0.04191 0.04547 0.04787 0.05409 Eigenvalues --- 0.06495 0.06684 0.07274 0.07632 0.08541 Eigenvalues --- 0.08923 0.09199 0.11145 0.12533 0.15013 Eigenvalues --- 0.15999 0.16000 0.16018 0.16045 0.16076 Eigenvalues --- 0.17251 0.18800 0.20374 0.21941 0.22025 Eigenvalues --- 0.27693 0.30369 0.31564 0.32351 0.33165 Eigenvalues --- 0.33608 0.33790 0.34085 0.34548 0.34964 Eigenvalues --- 0.35023 0.35097 0.35259 0.36170 0.36189 Eigenvalues --- 0.38614 0.39524 0.40106 0.44214 0.47637 Eigenvalues --- 0.54224 0.56644 0.63381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.89212460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37240 0.34984 -3.40924 3.31186 -0.62486 Iteration 1 RMS(Cart)= 0.01574313 RMS(Int)= 0.00030745 Iteration 2 RMS(Cart)= 0.00030508 RMS(Int)= 0.00011137 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76779 -0.00009 0.00025 -0.00030 -0.00003 2.76775 R2 2.53655 0.00003 0.00046 -0.00007 0.00041 2.53696 R3 2.05396 0.00002 -0.00006 0.00002 -0.00004 2.05392 R4 2.53637 -0.00007 0.00037 -0.00009 0.00029 2.53666 R5 2.05471 0.00001 0.00011 -0.00014 -0.00003 2.05468 R6 2.83866 -0.00041 -0.00152 0.00026 -0.00127 2.83738 R7 2.05322 0.00005 0.00013 -0.00006 0.00007 2.05330 R8 2.91246 -0.00031 -0.00159 0.00065 -0.00096 2.91150 R9 2.09071 0.00021 0.00092 0.00037 0.00129 2.09200 R10 2.11401 -0.00015 0.00154 0.00013 0.00178 2.11578 R11 2.83742 -0.00048 -0.00181 0.00092 -0.00089 2.83653 R12 2.09873 0.00020 0.00073 0.00042 0.00115 2.09988 R13 2.10128 0.00030 0.00120 0.00019 0.00138 2.10265 R14 2.05415 0.00002 0.00036 -0.00011 0.00026 2.05441 R15 4.25051 0.00005 -0.02913 0.00199 -0.02719 4.22333 R16 3.08640 -0.00024 -0.04367 -0.01199 -0.05563 3.03077 R17 2.07330 0.00002 -0.00007 -0.00030 -0.00037 2.07293 R18 2.09010 0.00016 0.00283 0.00019 0.00305 2.09315 R19 2.75365 0.00006 -0.00069 -0.00009 -0.00075 2.75290 R20 2.75783 0.00010 -0.00098 -0.00038 -0.00144 2.75639 R21 2.54178 0.00015 0.00088 -0.00012 0.00077 2.54256 R22 2.01958 -0.00001 0.00013 -0.00011 0.00002 2.01961 R23 2.65188 -0.00032 -0.00089 -0.00078 -0.00161 2.65027 R24 2.01887 -0.00013 -0.00085 0.00001 -0.00084 2.01803 R25 2.65367 0.00015 0.00019 -0.00019 -0.00005 2.65362 A1 2.10462 -0.00001 0.00027 -0.00006 0.00018 2.10480 A2 2.04170 0.00002 0.00003 0.00006 0.00011 2.04180 A3 2.13686 -0.00002 -0.00029 -0.00001 -0.00028 2.13658 A4 2.10615 -0.00008 -0.00016 0.00001 -0.00019 2.10596 A5 2.04105 0.00007 0.00035 0.00005 0.00042 2.04148 A6 2.13597 0.00000 -0.00018 -0.00007 -0.00023 2.13574 A7 2.12728 -0.00002 -0.00071 0.00005 -0.00071 2.12657 A8 2.13674 -0.00002 -0.00022 -0.00028 -0.00047 2.13628 A9 2.01885 0.00004 0.00085 0.00025 0.00113 2.01998 A10 1.98212 0.00009 0.00209 -0.00113 0.00085 1.98297 A11 1.92506 -0.00003 -0.00069 0.00098 0.00031 1.92537 A12 1.88261 0.00006 0.00297 -0.00066 0.00239 1.88500 A13 1.90978 0.00003 0.00048 0.00050 0.00101 1.91079 A14 1.90387 -0.00010 -0.00180 0.00049 -0.00127 1.90260 A15 1.85586 -0.00006 -0.00343 -0.00013 -0.00363 1.85223 A16 1.97936 0.00007 0.00023 -0.00066 -0.00058 1.97878 A17 1.91473 0.00000 0.00247 -0.00083 0.00170 1.91642 A18 1.90378 0.00009 0.00072 0.00147 0.00227 1.90604 A19 1.88759 -0.00001 -0.00052 -0.00025 -0.00075 1.88684 A20 1.92329 -0.00008 0.00100 0.00012 0.00110 1.92439 A21 1.85067 -0.00008 -0.00421 0.00019 -0.00399 1.84667 A22 2.13091 -0.00005 -0.00016 -0.00048 -0.00069 2.13022 A23 2.13572 0.00000 -0.00092 -0.00003 -0.00092 2.13479 A24 2.01617 0.00006 0.00106 0.00056 0.00164 2.01781 A25 2.70507 -0.00021 -0.00220 -0.00756 -0.01016 2.69491 A26 2.44322 0.00032 0.00324 0.00587 0.00874 2.45196 A27 2.03865 -0.00015 -0.00385 -0.00033 -0.00437 2.03429 A28 1.89415 -0.00006 0.00057 -0.00072 -0.00018 1.89397 A29 1.88840 0.00028 0.00403 0.00061 0.00472 1.89312 A30 1.88937 0.00019 0.00338 0.00092 0.00464 1.89401 A31 1.89084 -0.00026 -0.00362 -0.00124 -0.00497 1.88586 A32 1.85411 0.00002 -0.00024 0.00088 0.00054 1.85465 A33 2.38939 -0.00036 -0.00401 -0.00081 -0.00482 2.38457 A34 1.93052 0.00011 0.00004 0.00075 0.00079 1.93130 A35 1.96326 0.00025 0.00397 0.00007 0.00404 1.96731 A36 2.38629 -0.00002 -0.00019 0.00002 -0.00012 2.38616 A37 1.93011 -0.00008 -0.00100 -0.00013 -0.00121 1.92890 A38 1.96678 0.00010 0.00119 0.00011 0.00134 1.96812 A39 2.79512 0.00014 0.00429 0.00108 0.00542 2.80054 A40 1.85585 0.00003 0.00049 -0.00092 -0.00040 1.85546 A41 1.80354 0.00010 0.00336 0.00568 0.00896 1.81249 A42 1.92700 0.00005 0.00789 -0.00776 -0.00009 1.92691 A43 1.85418 -0.00007 0.00071 -0.00058 0.00028 1.85447 D1 -0.18211 -0.00001 0.00048 -0.00133 -0.00085 -0.18295 D2 2.95251 0.00005 0.00281 -0.00178 0.00103 2.95355 D3 2.95734 0.00002 0.00243 -0.00332 -0.00089 2.95644 D4 -0.19123 0.00008 0.00477 -0.00378 0.00099 -0.19024 D5 -0.02057 0.00001 -0.00143 -0.00091 -0.00236 -0.02292 D6 -3.13088 0.00000 -0.00045 -0.00304 -0.00351 -3.13439 D7 3.12330 -0.00002 -0.00350 0.00119 -0.00231 3.12099 D8 0.01298 -0.00004 -0.00252 -0.00094 -0.00346 0.00952 D9 -0.03081 0.00004 0.00222 0.00016 0.00238 -0.02843 D10 3.13864 0.00009 0.00539 -0.00098 0.00440 -3.14014 D11 3.11815 -0.00002 -0.00025 0.00064 0.00039 3.11854 D12 0.00441 0.00002 0.00292 -0.00050 0.00242 0.00683 D13 0.40251 -0.00005 -0.00327 0.00274 -0.00052 0.40198 D14 2.55345 0.00003 -0.00164 0.00332 0.00167 2.55511 D15 -1.70974 -0.00002 -0.00444 0.00331 -0.00115 -1.71088 D16 -2.76518 -0.00010 -0.00625 0.00380 -0.00245 -2.76762 D17 -0.61423 -0.00001 -0.00463 0.00438 -0.00026 -0.61449 D18 1.40577 -0.00007 -0.00742 0.00437 -0.00307 1.40270 D19 -0.55416 -0.00001 0.00190 -0.00442 -0.00254 -0.55670 D20 1.55839 0.00002 0.00314 -0.00579 -0.00268 1.55571 D21 -2.70469 -0.00002 -0.00014 -0.00521 -0.00524 -2.70993 D22 -2.71345 -0.00005 0.00095 -0.00527 -0.00433 -2.71778 D23 -0.60090 -0.00002 0.00219 -0.00664 -0.00447 -0.60537 D24 1.41921 -0.00006 -0.00109 -0.00606 -0.00703 1.41217 D25 1.54611 0.00006 0.00580 -0.00566 0.00017 1.54627 D26 -2.62453 0.00009 0.00704 -0.00703 0.00003 -2.62450 D27 -0.60442 0.00005 0.00376 -0.00645 -0.00254 -0.60696 D28 3.01390 0.00001 0.00682 -0.00195 0.00488 3.01879 D29 0.85352 -0.00008 0.00346 -0.00045 0.00311 0.85663 D30 -1.20436 -0.00003 0.00571 -0.00121 0.00455 -1.19981 D31 0.39197 -0.00002 -0.00020 0.00386 0.00366 0.39564 D32 -2.77889 -0.00001 -0.00115 0.00584 0.00470 -2.77419 D33 -1.73578 -0.00006 -0.00309 0.00553 0.00242 -1.73335 D34 1.37654 -0.00005 -0.00404 0.00751 0.00346 1.38000 D35 2.53175 0.00008 0.00167 0.00538 0.00702 2.53877 D36 -0.63912 0.00009 0.00072 0.00737 0.00806 -0.63106 D37 0.55616 0.00005 -0.01787 -0.01726 -0.03536 0.52079 D38 -1.62743 -0.00005 -0.01937 -0.01752 -0.03695 -1.66438 D39 2.61697 0.00005 -0.01694 -0.01739 -0.03440 2.58257 D40 -0.31824 0.00009 0.01426 0.03406 0.04804 -0.27021 D41 1.65841 0.00007 0.02024 0.03303 0.05289 1.71129 D42 -0.81945 0.00014 0.02054 0.04562 0.06597 -0.75348 D43 2.38787 0.00004 -0.02926 -0.03206 -0.06156 2.32631 D44 -1.75229 0.00000 -0.02853 -0.03250 -0.06117 -1.81347 D45 0.25129 -0.00001 -0.02892 -0.03163 -0.06073 0.19056 D46 -2.02890 -0.00028 -0.00577 -0.00161 -0.00741 -2.03630 D47 2.02573 -0.00017 -0.00361 -0.00134 -0.00496 2.02077 D48 -0.00183 0.00002 -0.00094 -0.00080 -0.00172 -0.00355 D49 -2.22056 0.00010 0.01327 -0.00618 0.00685 -2.21371 D50 2.03367 0.00004 0.00264 0.00023 0.00284 2.03651 D51 0.00512 -0.00008 0.00874 -0.00701 0.00123 0.00635 D52 -2.02384 -0.00014 -0.00189 -0.00060 -0.00277 -2.02662 D53 2.03169 0.00003 0.01078 -0.00609 0.00446 2.03615 D54 0.00273 -0.00004 0.00014 0.00032 0.00046 0.00319 D55 -0.01011 0.00003 0.00142 0.00092 0.00236 -0.00775 D56 3.13664 0.00002 -0.00001 0.00001 -0.00001 3.13663 D57 3.13804 -0.00001 0.00001 0.00006 0.00012 3.13817 D58 0.00160 -0.00002 -0.00142 -0.00085 -0.00224 -0.00064 D59 0.00021 0.00000 0.00146 0.00103 0.00245 0.00266 D60 -3.13653 -0.00003 0.00041 0.00040 0.00082 -3.13571 D61 -1.94679 -0.00007 -0.00715 -0.00243 -0.00946 -1.95625 D62 -0.00271 0.00004 0.00076 0.00031 0.00106 -0.00166 D63 1.19863 -0.00008 -0.00822 -0.00311 -0.01122 1.18741 D64 -3.14048 0.00003 -0.00031 -0.00037 -0.00070 -3.14118 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.055938 0.001800 NO RMS Displacement 0.015923 0.001200 NO Predicted change in Energy=-2.801970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076875 0.883876 -0.918692 2 6 0 0.533031 -0.248625 -1.671570 3 6 0 -0.728230 -0.661836 -1.470675 4 6 0 -1.620883 -0.014985 -0.451268 5 6 0 -1.208383 1.426190 -0.095451 6 6 0 0.272580 1.658135 -0.173076 7 1 0 2.147098 1.057874 -0.994017 8 1 0 1.193547 -0.724247 -2.392471 9 1 0 -1.159806 -1.499134 -2.012233 10 1 0 -2.671481 -0.022812 -0.800149 11 1 0 -1.706577 2.141415 -0.784684 12 1 0 0.645183 2.509252 0.391420 13 1 0 -1.584358 1.673942 0.922051 14 1 0 -1.596725 -0.640923 0.476727 15 6 0 -2.349901 -0.256130 3.012877 16 6 0 -0.658398 0.333292 4.436952 17 6 0 -1.142611 1.471957 3.908508 18 1 0 -3.346091 -0.498992 3.402638 19 1 0 0.110620 0.063194 5.128212 20 1 0 -0.937868 2.516660 3.992640 21 1 0 -2.113397 -0.623210 1.994935 22 8 0 -1.351764 -0.778351 3.936559 23 8 0 -2.192486 1.193962 3.018362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464633 0.000000 3 C 2.439737 1.342342 0.000000 4 C 2.881725 2.486578 1.501478 0.000000 5 C 2.488822 2.884732 2.545907 1.540697 0.000000 6 C 1.342502 2.439068 2.840362 2.542032 1.501025 7 H 1.086888 2.184314 3.384098 3.955159 3.493183 8 H 2.184421 1.087289 2.132330 3.491753 3.958529 9 H 3.446347 2.132023 1.086559 2.202703 3.497704 10 H 3.858278 3.328552 2.152714 1.107038 2.176433 11 H 3.057281 3.393332 3.047288 2.183706 1.111210 12 H 2.131807 3.445923 3.925489 3.495276 2.201312 13 H 3.330871 3.860889 3.451659 2.177111 1.112676 14 H 3.379400 3.050400 2.132392 1.119624 2.179714 15 C 5.338506 5.500491 4.785045 3.548228 3.714158 16 C 5.656610 6.250773 5.991262 4.994234 4.694633 17 C 5.345449 6.074986 5.801759 4.631133 4.004761 18 H 6.336312 6.392015 5.534338 4.250083 4.529100 19 H 6.178367 6.820022 6.691387 5.842501 5.557354 20 H 5.553949 6.472528 6.324128 5.159851 4.239669 21 H 4.575846 4.537307 3.732377 2.568350 3.064116 22 O 5.677566 5.940048 5.444314 4.461859 4.597571 23 O 5.126917 5.612928 5.073410 3.718416 3.273869 6 7 8 9 10 6 C 0.000000 7 H 2.132621 0.000000 8 H 3.383732 2.457822 0.000000 9 H 3.924612 4.302402 2.506651 0.000000 10 H 3.447651 4.942081 4.238625 2.435947 0.000000 11 H 2.127131 4.008577 4.382661 3.880649 2.369632 12 H 1.087147 2.506328 4.301891 5.010259 4.339520 13 H 2.155869 4.239648 4.945111 4.342658 2.650807 14 H 3.033515 4.366372 4.003106 2.668773 1.779767 15 C 4.548859 6.164804 6.480197 5.311602 3.833669 16 C 4.886132 6.155587 7.154656 6.723182 5.621969 17 C 4.323975 5.918480 7.069887 6.624414 5.171385 18 H 5.525732 7.206215 7.364941 5.924606 4.283137 19 H 5.538387 6.528271 7.638945 7.418949 6.549270 20 H 4.422153 6.042501 7.471014 7.227334 5.694309 21 H 3.949392 5.469159 5.495036 4.211173 2.912805 22 O 5.046193 6.318571 6.821889 5.995373 4.974826 23 O 4.059223 5.911827 6.664973 5.798800 4.036211 11 12 13 14 15 11 H 0.000000 12 H 2.655051 0.000000 13 H 1.773813 2.439296 0.000000 14 H 3.056899 3.867432 2.357343 0.000000 15 C 4.536911 4.846638 2.946657 2.673462 0.000000 16 C 5.624364 4.774982 3.874180 4.184846 2.288360 17 C 4.774127 4.079473 3.025701 4.055565 2.290412 18 H 5.214732 5.835001 3.738805 3.411947 1.096946 19 H 6.525608 5.357813 4.812406 5.004710 3.260486 20 H 4.853303 3.933813 3.249098 4.771380 3.262229 21 H 3.941439 4.471392 2.589956 1.603814 1.107650 22 O 5.562469 5.231075 3.892955 3.471215 1.456770 23 O 3.949296 4.084505 2.234887 3.190869 1.458621 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.997698 2.999311 0.000000 19 H 1.068729 2.245636 3.904165 0.000000 20 H 2.245576 1.067896 3.904075 2.899715 0.000000 21 H 2.999227 2.998985 1.875258 3.903181 3.902753 22 O 1.402463 2.260181 2.083375 2.065624 3.321379 23 O 2.259774 1.404236 2.084362 3.321807 2.067079 21 22 23 21 H 0.000000 22 O 2.091424 0.000000 23 O 2.087049 2.332363 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.660818 -1.218021 -0.604104 2 6 0 3.240984 0.104654 -0.847185 3 6 0 2.694261 1.202705 -0.301968 4 6 0 1.455430 1.134432 0.543652 5 6 0 1.214869 -0.250059 1.175367 6 6 0 1.708090 -1.385697 0.326758 7 1 0 3.035603 -2.039699 -1.208840 8 1 0 4.125596 0.146707 -1.477970 9 1 0 3.100356 2.197331 -0.464498 10 1 0 1.490911 1.902502 1.340108 11 1 0 1.725355 -0.308125 2.160668 12 1 0 1.263059 -2.355535 0.534724 13 1 0 0.129608 -0.371541 1.388669 14 1 0 0.580102 1.397306 -0.103074 15 6 0 -2.069853 1.141100 0.140840 16 6 0 -2.960374 -0.675563 -0.928410 17 6 0 -2.605001 -1.079882 0.304679 18 1 0 -2.724165 1.904426 0.579588 19 1 0 -3.400937 -1.119946 -1.794788 20 1 0 -2.639619 -1.988280 0.865050 21 1 0 -1.022469 1.441608 -0.058080 22 8 0 -2.665036 0.683684 -1.107642 23 8 0 -2.047308 -0.014781 1.030226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267620 0.5232211 0.4983993 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.9863774615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004281 -0.000167 -0.000084 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588341779451E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9984 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 -0.000130609 -0.000075137 0.000085631 2 6 -0.000094107 0.000090525 -0.000060834 3 6 0.000112276 0.000186628 0.000196835 4 6 0.000131925 0.000094128 -0.000014724 5 6 0.000175940 -0.000259981 -0.000170756 6 6 -0.000083395 -0.000064254 0.000026812 7 1 0.000024115 0.000030675 -0.000034179 8 1 0.000021506 -0.000039995 0.000028508 9 1 -0.000017076 -0.000048768 0.000037128 10 1 0.000073688 0.000077182 -0.000046083 11 1 -0.000056294 -0.000099196 -0.000040694 12 1 -0.000090902 -0.000008042 -0.000046468 13 1 0.000189002 0.000173791 -0.000010216 14 1 -0.000460168 0.000131225 -0.000197862 15 6 -0.000335703 -0.000291154 -0.000224423 16 6 0.000129615 0.000107033 -0.000090265 17 6 0.000161525 -0.000124278 0.000246827 18 1 -0.000042107 -0.000026109 0.000049390 19 1 -0.000037178 -0.000037790 0.000020209 20 1 0.000011098 0.000036610 -0.000004748 21 1 0.000523107 -0.000155179 0.000197529 22 8 0.000082649 -0.000088411 0.000161630 23 8 -0.000288906 0.000390498 -0.000109246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523107 RMS 0.000157290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390825 RMS 0.000080743 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -3.05D-05 DEPred=-2.80D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D+00 5.1666D-01 Trust test= 1.09D+00 RLast= 1.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00048 0.00122 0.00325 0.00483 0.00901 Eigenvalues --- 0.01177 0.01395 0.01633 0.01950 0.02022 Eigenvalues --- 0.02098 0.02330 0.02403 0.02654 0.02805 Eigenvalues --- 0.03543 0.04181 0.04541 0.05068 0.05414 Eigenvalues --- 0.06437 0.06671 0.07330 0.07653 0.08524 Eigenvalues --- 0.09070 0.09210 0.10959 0.12805 0.14956 Eigenvalues --- 0.15998 0.16000 0.16018 0.16042 0.16082 Eigenvalues --- 0.17361 0.18746 0.20369 0.21952 0.22060 Eigenvalues --- 0.27469 0.30361 0.31747 0.32170 0.33125 Eigenvalues --- 0.33488 0.33782 0.34120 0.34601 0.34968 Eigenvalues --- 0.35023 0.35097 0.35261 0.36171 0.36193 Eigenvalues --- 0.38305 0.39438 0.40022 0.44106 0.48121 Eigenvalues --- 0.54223 0.56646 0.63336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.13605739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18947 -0.15169 -0.22244 0.39293 -0.20826 Iteration 1 RMS(Cart)= 0.00327058 RMS(Int)= 0.00003638 Iteration 2 RMS(Cart)= 0.00004030 RMS(Int)= 0.00002607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76775 -0.00009 -0.00020 0.00000 -0.00019 2.76756 R2 2.53696 -0.00010 0.00004 -0.00007 -0.00001 2.53695 R3 2.05392 0.00003 0.00000 0.00010 0.00011 2.05403 R4 2.53666 -0.00011 0.00004 -0.00007 -0.00002 2.53664 R5 2.05468 0.00001 -0.00001 0.00006 0.00005 2.05473 R6 2.83738 -0.00018 -0.00038 -0.00003 -0.00041 2.83697 R7 2.05330 0.00003 0.00007 0.00008 0.00015 2.05345 R8 2.91150 -0.00027 -0.00031 -0.00031 -0.00067 2.91082 R9 2.09200 -0.00006 0.00052 -0.00023 0.00029 2.09229 R10 2.11578 -0.00011 -0.00002 -0.00007 -0.00011 2.11567 R11 2.83653 -0.00025 -0.00024 -0.00023 -0.00047 2.83605 R12 2.09988 -0.00001 0.00043 -0.00007 0.00035 2.10024 R13 2.10265 0.00013 0.00033 -0.00013 0.00020 2.10286 R14 2.05441 -0.00006 0.00010 -0.00011 -0.00001 2.05440 R15 4.22333 0.00020 0.00177 -0.00175 0.00003 4.22336 R16 3.03077 -0.00002 0.00319 -0.00842 -0.00523 3.02554 R17 2.07293 0.00006 -0.00007 -0.00002 -0.00009 2.07284 R18 2.09315 -0.00005 0.00044 0.00000 0.00045 2.09361 R19 2.75290 0.00017 -0.00016 0.00036 0.00020 2.75310 R20 2.75639 0.00039 -0.00026 0.00045 0.00021 2.75661 R21 2.54256 -0.00001 0.00018 -0.00004 0.00015 2.54271 R22 2.01961 0.00000 0.00000 0.00007 0.00006 2.01967 R23 2.65027 0.00005 -0.00067 0.00007 -0.00059 2.64968 R24 2.01803 0.00004 -0.00026 0.00016 -0.00010 2.01793 R25 2.65362 0.00029 0.00011 0.00039 0.00049 2.65411 A1 2.10480 -0.00003 0.00016 -0.00007 0.00008 2.10487 A2 2.04180 0.00001 0.00001 0.00008 0.00009 2.04189 A3 2.13658 0.00001 -0.00016 0.00000 -0.00016 2.13642 A4 2.10596 -0.00005 0.00007 -0.00010 -0.00005 2.10591 A5 2.04148 0.00003 0.00009 0.00010 0.00020 2.04167 A6 2.13574 0.00002 -0.00015 0.00000 -0.00014 2.13560 A7 2.12657 0.00005 0.00032 0.00043 0.00070 2.12727 A8 2.13628 0.00001 -0.00038 -0.00008 -0.00044 2.13584 A9 2.01998 -0.00005 0.00007 -0.00036 -0.00028 2.01971 A10 1.98297 -0.00002 0.00082 -0.00003 0.00077 1.98375 A11 1.92537 0.00005 -0.00024 -0.00034 -0.00058 1.92480 A12 1.88500 -0.00007 0.00034 -0.00059 -0.00024 1.88476 A13 1.91079 -0.00004 -0.00002 -0.00059 -0.00060 1.91019 A14 1.90260 0.00006 0.00020 0.00118 0.00132 1.90392 A15 1.85223 0.00003 -0.00121 0.00043 -0.00074 1.85149 A16 1.97878 0.00007 0.00055 0.00055 0.00105 1.97983 A17 1.91642 -0.00011 0.00012 -0.00109 -0.00093 1.91549 A18 1.90604 0.00006 0.00099 0.00076 0.00170 1.90774 A19 1.88684 0.00004 -0.00027 0.00012 -0.00016 1.88668 A20 1.92439 -0.00012 0.00006 -0.00098 -0.00084 1.92354 A21 1.84667 0.00006 -0.00160 0.00062 -0.00100 1.84567 A22 2.13022 0.00000 0.00017 0.00019 0.00034 2.13056 A23 2.13479 0.00007 -0.00049 0.00026 -0.00021 2.13458 A24 2.01781 -0.00007 0.00032 -0.00048 -0.00014 2.01767 A25 2.69491 -0.00019 0.00018 -0.00265 -0.00245 2.69247 A26 2.45196 0.00024 0.00195 0.00495 0.00696 2.45892 A27 2.03429 0.00001 -0.00151 0.00078 -0.00073 2.03356 A28 1.89397 -0.00001 -0.00011 -0.00001 -0.00011 1.89386 A29 1.89312 0.00003 0.00141 -0.00016 0.00123 1.89436 A30 1.89401 0.00004 0.00093 -0.00040 0.00050 1.89450 A31 1.88586 -0.00006 -0.00083 -0.00009 -0.00087 1.88499 A32 1.85465 -0.00003 0.00026 -0.00020 0.00004 1.85469 A33 2.38457 0.00002 -0.00165 0.00037 -0.00129 2.38328 A34 1.93130 0.00005 0.00027 -0.00010 0.00016 1.93147 A35 1.96731 -0.00007 0.00139 -0.00026 0.00113 1.96844 A36 2.38616 -0.00003 -0.00015 -0.00007 -0.00021 2.38595 A37 1.92890 0.00007 -0.00022 0.00018 -0.00005 1.92885 A38 1.96812 -0.00004 0.00037 -0.00012 0.00026 1.96838 A39 2.80054 -0.00010 0.00078 0.00014 0.00092 2.80146 A40 1.85546 0.00004 -0.00014 0.00022 0.00008 1.85554 A41 1.81249 0.00004 0.00006 0.00180 0.00195 1.81444 A42 1.92691 0.00000 -0.00062 -0.00255 -0.00314 1.92378 A43 1.85447 -0.00013 -0.00016 -0.00011 -0.00026 1.85421 D1 -0.18295 0.00000 0.00152 0.00022 0.00174 -0.18121 D2 2.95355 0.00001 0.00177 0.00135 0.00313 2.95667 D3 2.95644 0.00004 0.00128 0.00141 0.00268 2.95913 D4 -0.19024 0.00005 0.00153 0.00254 0.00407 -0.18617 D5 -0.02292 0.00003 -0.00102 0.00065 -0.00039 -0.02331 D6 -3.13439 0.00005 -0.00140 0.00155 0.00014 -3.13425 D7 3.12099 0.00000 -0.00077 -0.00061 -0.00139 3.11960 D8 0.00952 0.00001 -0.00115 0.00029 -0.00086 0.00866 D9 -0.02843 -0.00001 0.00101 0.00020 0.00123 -0.02720 D10 -3.14014 0.00000 0.00097 0.00087 0.00185 -3.13828 D11 3.11854 -0.00002 0.00075 -0.00100 -0.00024 3.11830 D12 0.00683 -0.00001 0.00071 -0.00033 0.00039 0.00722 D13 0.40198 -0.00002 -0.00359 -0.00137 -0.00498 0.39700 D14 2.55511 -0.00004 -0.00321 -0.00242 -0.00564 2.54947 D15 -1.71088 -0.00003 -0.00460 -0.00243 -0.00698 -1.71786 D16 -2.76762 -0.00002 -0.00356 -0.00199 -0.00557 -2.77319 D17 -0.61449 -0.00005 -0.00318 -0.00305 -0.00624 -0.62072 D18 1.40270 -0.00004 -0.00457 -0.00305 -0.00757 1.39513 D19 -0.55670 0.00003 0.00376 0.00200 0.00576 -0.55094 D20 1.55571 0.00004 0.00386 0.00174 0.00560 1.56131 D21 -2.70993 0.00009 0.00257 0.00231 0.00484 -2.70509 D22 -2.71778 0.00001 0.00351 0.00291 0.00642 -2.71136 D23 -0.60537 0.00003 0.00361 0.00266 0.00626 -0.59911 D24 1.41217 0.00007 0.00232 0.00322 0.00550 1.41767 D25 1.54627 -0.00004 0.00486 0.00206 0.00690 1.55317 D26 -2.62450 -0.00002 0.00496 0.00181 0.00674 -2.61776 D27 -0.60696 0.00003 0.00367 0.00237 0.00598 -0.60098 D28 3.01879 -0.00005 -0.00591 -0.00732 -0.01330 3.00549 D29 0.85663 -0.00002 -0.00724 -0.00764 -0.01492 0.84171 D30 -1.19981 -0.00002 -0.00666 -0.00779 -0.01448 -1.21429 D31 0.39564 -0.00003 -0.00170 -0.00165 -0.00334 0.39230 D32 -2.77419 -0.00004 -0.00136 -0.00248 -0.00384 -2.77803 D33 -1.73335 0.00003 -0.00201 -0.00071 -0.00273 -1.73608 D34 1.38000 0.00002 -0.00168 -0.00155 -0.00323 1.37678 D35 2.53877 0.00000 0.00002 -0.00099 -0.00100 2.53777 D36 -0.63106 -0.00001 0.00036 -0.00183 -0.00150 -0.63256 D37 0.52079 0.00001 0.00064 -0.00535 -0.00477 0.51603 D38 -1.66438 -0.00003 -0.00078 -0.00591 -0.00671 -1.67109 D39 2.58257 -0.00005 0.00041 -0.00590 -0.00555 2.57702 D40 -0.27021 0.00003 -0.00092 0.00810 0.00719 -0.26302 D41 1.71129 -0.00010 -0.00120 0.00780 0.00654 1.71783 D42 -0.75348 0.00013 0.00549 0.02852 0.03403 -0.71944 D43 2.32631 -0.00004 0.00038 -0.01994 -0.01951 2.30679 D44 -1.81347 -0.00001 -0.00010 -0.01971 -0.01978 -1.83325 D45 0.19056 -0.00004 0.00026 -0.02020 -0.01993 0.17063 D46 -2.03630 -0.00003 -0.00279 -0.00150 -0.00428 -2.04059 D47 2.02077 -0.00006 -0.00145 -0.00220 -0.00363 2.01714 D48 -0.00355 -0.00001 -0.00108 -0.00179 -0.00288 -0.00643 D49 -2.21371 -0.00005 0.00053 -0.00047 0.00008 -2.21363 D50 2.03651 -0.00002 0.00121 0.00163 0.00284 2.03935 D51 0.00635 -0.00005 -0.00097 0.00033 -0.00059 0.00576 D52 -2.02662 -0.00001 -0.00029 0.00244 0.00217 -2.02444 D53 2.03615 -0.00004 -0.00016 -0.00028 -0.00042 2.03574 D54 0.00319 0.00000 0.00052 0.00182 0.00234 0.00553 D55 -0.00775 0.00003 0.00105 0.00075 0.00179 -0.00596 D56 3.13663 0.00001 0.00021 0.00077 0.00098 3.13761 D57 3.13817 0.00000 -0.00016 0.00003 -0.00014 3.13803 D58 -0.00064 -0.00002 -0.00100 0.00006 -0.00095 -0.00159 D59 0.00266 0.00001 0.00129 0.00112 0.00242 0.00508 D60 -3.13571 -0.00001 0.00041 0.00058 0.00099 -3.13473 D61 -1.95625 0.00003 0.00048 -0.00205 -0.00160 -1.95786 D62 -0.00166 0.00001 0.00027 -0.00120 -0.00093 -0.00259 D63 1.18741 0.00002 -0.00014 -0.00204 -0.00221 1.18520 D64 -3.14118 0.00000 -0.00035 -0.00118 -0.00153 3.14047 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.016321 0.001800 NO RMS Displacement 0.003283 0.001200 NO Predicted change in Energy=-6.261275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076709 0.884401 -0.917876 2 6 0 0.533476 -0.249969 -1.668180 3 6 0 -0.728020 -0.662444 -1.467320 4 6 0 -1.622645 -0.012468 -0.451959 5 6 0 -1.208427 1.427499 -0.094796 6 6 0 0.272202 1.659603 -0.173483 7 1 0 2.146673 1.059702 -0.994658 8 1 0 1.194905 -0.728586 -2.386298 9 1 0 -1.158310 -1.502312 -2.006072 10 1 0 -2.671761 -0.017213 -0.805806 11 1 0 -1.707200 2.143446 -0.783163 12 1 0 0.644640 2.512163 0.388928 13 1 0 -1.583012 1.676324 0.923073 14 1 0 -1.605362 -0.639130 0.475631 15 6 0 -2.349485 -0.258117 3.012596 16 6 0 -0.656858 0.332253 4.434795 17 6 0 -1.141857 1.470739 3.906485 18 1 0 -3.345634 -0.502966 3.401083 19 1 0 0.113045 0.063849 5.125782 20 1 0 -0.936434 2.515341 3.989519 21 1 0 -2.111955 -0.624399 1.994344 22 8 0 -1.351498 -0.779425 3.937120 23 8 0 -2.193217 1.192214 3.017849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464532 0.000000 3 C 2.439603 1.342331 0.000000 4 C 2.882354 2.486857 1.501260 0.000000 5 C 2.488827 2.885075 2.546070 1.540340 0.000000 6 C 1.342494 2.439026 2.840133 2.542403 1.500775 7 H 1.086945 2.184324 3.384236 3.956240 3.493096 8 H 2.184482 1.087317 2.132261 3.491860 3.959253 9 H 3.446140 2.131824 1.086638 2.202387 3.498468 10 H 3.857006 3.327373 2.152221 1.107192 2.175793 11 H 3.058348 3.395927 3.049570 2.182845 1.111397 12 H 2.131673 3.445783 3.925300 3.495917 2.200986 13 H 3.330218 3.860663 3.451786 2.178142 1.112783 14 H 3.384747 3.053195 2.131979 1.119565 2.180344 15 C 5.337861 5.497380 4.781451 3.548489 3.714728 16 C 5.653424 6.245172 5.985770 4.993189 4.692652 17 C 5.342311 6.069964 5.796508 4.628941 4.002069 18 H 6.335244 6.388187 5.529800 4.249142 4.529407 19 H 6.174767 6.814188 6.686096 5.842057 5.555202 20 H 5.549345 6.466616 6.318136 5.156300 4.235447 21 H 4.574394 4.533496 3.728250 2.568712 3.064499 22 O 5.677631 5.937410 5.441542 4.463827 4.598623 23 O 5.126119 5.610135 5.069842 3.717039 3.273184 6 7 8 9 10 6 C 0.000000 7 H 2.132569 0.000000 8 H 3.383989 2.457743 0.000000 9 H 3.924595 4.302300 2.506162 0.000000 10 H 3.446514 4.940923 4.237348 2.436533 0.000000 11 H 2.126934 4.008936 4.386436 3.884371 2.366292 12 H 1.087141 2.506004 4.301991 5.010256 4.338623 13 H 2.155118 4.238923 4.944932 4.343269 2.653764 14 H 3.038217 4.373276 4.005015 2.665293 1.779345 15 C 4.549943 6.165239 6.475500 5.306029 3.839542 16 C 4.884796 6.153692 7.147147 6.715790 5.625465 17 C 4.322195 5.916467 7.063753 6.617977 5.173035 18 H 5.526569 7.206241 7.359429 5.917804 4.288121 19 H 5.536602 6.525883 7.630840 7.411648 6.553277 20 H 4.418559 6.038745 7.464362 7.220655 5.693885 21 H 3.949726 5.468660 5.489646 4.205175 2.919400 22 O 5.048001 6.319970 6.817065 5.990110 4.981908 23 O 4.059722 5.912057 6.661355 5.794073 4.038818 11 12 13 14 15 11 H 0.000000 12 H 2.653470 0.000000 13 H 1.773377 2.438518 0.000000 14 H 3.055759 3.873070 2.358396 0.000000 15 C 4.537380 4.850038 2.948839 2.671157 0.000000 16 C 5.622341 4.776499 3.872529 4.185477 2.288268 17 C 4.771263 4.080361 3.022852 4.054274 2.290490 18 H 5.214967 5.838353 3.741214 3.406664 1.096898 19 H 6.523316 5.358602 4.810348 5.007095 3.260870 20 H 4.848802 3.932436 3.244242 4.769230 3.262386 21 H 3.941997 4.473723 2.592437 1.601044 1.107889 22 O 5.563342 5.235340 3.894713 3.473620 1.456876 23 O 3.948259 4.087410 2.234905 3.187831 1.458735 16 17 18 19 20 16 C 0.000000 17 C 1.345542 0.000000 18 H 2.999277 3.001262 0.000000 19 H 1.068763 2.245173 3.906190 0.000000 20 H 2.245508 1.067842 3.906492 2.898674 0.000000 21 H 2.998047 2.997828 1.875000 3.902590 3.901350 22 O 1.402153 2.260116 2.083349 2.066135 3.321221 23 O 2.260015 1.404496 2.085322 3.321963 2.067441 21 22 23 21 H 0.000000 22 O 2.092058 0.000000 23 O 2.086683 2.332576 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.660502 -1.217053 -0.605037 2 6 0 3.237739 0.106487 -0.849766 3 6 0 2.690642 1.203602 -0.303071 4 6 0 1.455362 1.134086 0.547242 5 6 0 1.214808 -0.251399 1.175901 6 6 0 1.709212 -1.386011 0.327052 7 1 0 3.036789 -2.038708 -1.208974 8 1 0 4.119781 0.150345 -1.484066 9 1 0 3.093955 2.198986 -0.468391 10 1 0 1.495876 1.899424 1.346299 11 1 0 1.724594 -0.310120 2.161737 12 1 0 1.266607 -2.356714 0.536129 13 1 0 0.129692 -0.375257 1.389137 14 1 0 0.578174 1.402109 -0.094732 15 6 0 -2.069759 1.141171 0.140733 16 6 0 -2.957668 -0.676337 -0.929059 17 6 0 -2.602117 -1.080598 0.304083 18 1 0 -2.723031 1.905600 0.578989 19 1 0 -3.397784 -1.122170 -1.794962 20 1 0 -2.634927 -1.989512 0.863624 21 1 0 -1.021984 1.441059 -0.058401 22 8 0 -2.665952 0.683503 -1.107298 23 8 0 -2.046556 -0.014593 1.030440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0246971 0.5236238 0.4988223 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0036094587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000089 -0.000177 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588459062936E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9984 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 -0.000090499 0.000015201 0.000004091 2 6 -0.000069276 0.000015449 0.000010939 3 6 0.000190463 0.000082446 0.000098113 4 6 -0.000062110 -0.000023840 0.000006925 5 6 0.000085485 0.000017370 -0.000154514 6 6 0.000045403 -0.000057313 -0.000023378 7 1 0.000009920 -0.000008184 -0.000000202 8 1 0.000013059 -0.000008172 0.000018721 9 1 -0.000037265 -0.000014976 0.000011996 10 1 0.000069733 0.000056646 -0.000037626 11 1 -0.000011898 -0.000087200 -0.000024878 12 1 -0.000076763 -0.000000564 -0.000019476 13 1 0.000137668 0.000012093 -0.000027927 14 1 -0.000400733 0.000180185 -0.000110901 15 6 -0.000280291 -0.000250992 -0.000320451 16 6 0.000101768 0.000378370 -0.000001539 17 6 0.000090633 -0.000219591 0.000131832 18 1 -0.000020483 0.000069245 0.000096391 19 1 -0.000051516 -0.000124212 -0.000015182 20 1 -0.000018103 0.000049584 -0.000011758 21 1 0.000530944 -0.000179463 0.000264614 22 8 0.000041004 -0.000206083 0.000040037 23 8 -0.000197141 0.000303998 0.000064172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530944 RMS 0.000144092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270691 RMS 0.000060781 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.17D-05 DEPred=-6.26D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0454D+00 1.8922D-01 Trust test= 1.87D+00 RLast= 6.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00034 0.00087 0.00255 0.00358 0.00857 Eigenvalues --- 0.01197 0.01389 0.01637 0.01949 0.02017 Eigenvalues --- 0.02187 0.02342 0.02421 0.02697 0.02800 Eigenvalues --- 0.03526 0.04202 0.04503 0.05166 0.05447 Eigenvalues --- 0.06416 0.06584 0.07305 0.08006 0.08663 Eigenvalues --- 0.08853 0.09363 0.10679 0.12718 0.15670 Eigenvalues --- 0.16000 0.16006 0.16018 0.16041 0.16078 Eigenvalues --- 0.17243 0.18753 0.20427 0.21948 0.22080 Eigenvalues --- 0.27527 0.30349 0.31423 0.32239 0.33273 Eigenvalues --- 0.33759 0.33850 0.34090 0.34487 0.34967 Eigenvalues --- 0.34993 0.35097 0.35242 0.36187 0.36189 Eigenvalues --- 0.38161 0.39067 0.40196 0.44819 0.47195 Eigenvalues --- 0.54233 0.56882 0.63184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.29403870D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.74740 -2.50227 -0.47025 0.25233 -0.02721 Iteration 1 RMS(Cart)= 0.02048742 RMS(Int)= 0.00073510 Iteration 2 RMS(Cart)= 0.00107139 RMS(Int)= 0.00027887 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00027887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76756 -0.00005 -0.00023 -0.00013 -0.00030 2.76726 R2 2.53695 -0.00008 0.00008 -0.00009 0.00003 2.53698 R3 2.05403 0.00001 0.00033 -0.00009 0.00024 2.05426 R4 2.53664 -0.00008 0.00000 0.00000 0.00002 2.53665 R5 2.05473 0.00000 0.00013 -0.00008 0.00005 2.05478 R6 2.83697 -0.00004 -0.00097 0.00070 -0.00031 2.83666 R7 2.05345 0.00002 0.00032 0.00011 0.00043 2.05388 R8 2.91082 -0.00012 -0.00160 0.00056 -0.00104 2.90978 R9 2.09229 -0.00005 0.00057 0.00009 0.00066 2.09295 R10 2.11567 -0.00007 -0.00048 0.00021 -0.00043 2.11524 R11 2.83605 -0.00009 -0.00107 0.00068 -0.00041 2.83564 R12 2.10024 -0.00004 0.00100 0.00006 0.00106 2.10130 R13 2.10286 0.00012 0.00032 0.00028 0.00091 2.10376 R14 2.05440 -0.00004 -0.00016 0.00000 -0.00016 2.05424 R15 4.22336 0.00020 0.00893 0.00106 0.01026 4.23362 R16 3.02554 -0.00003 -0.01174 -0.01559 -0.02763 2.99791 R17 2.07284 0.00004 -0.00017 -0.00020 -0.00036 2.07247 R18 2.09361 -0.00011 0.00079 -0.00008 0.00042 2.09402 R19 2.75310 0.00009 0.00073 -0.00019 0.00052 2.75362 R20 2.75661 0.00027 0.00041 -0.00007 0.00016 2.75677 R21 2.54271 -0.00008 0.00038 -0.00029 0.00019 2.54289 R22 2.01967 -0.00002 0.00017 0.00000 0.00017 2.01984 R23 2.64968 0.00014 -0.00150 0.00007 -0.00130 2.64838 R24 2.01793 0.00004 -0.00015 -0.00003 -0.00018 2.01775 R25 2.65411 0.00012 0.00129 -0.00019 0.00105 2.65516 A1 2.10487 -0.00002 0.00001 0.00008 0.00017 2.10504 A2 2.04189 0.00000 0.00032 -0.00011 0.00017 2.04206 A3 2.13642 0.00002 -0.00033 0.00003 -0.00034 2.13608 A4 2.10591 -0.00001 -0.00041 0.00030 -0.00011 2.10580 A5 2.04167 0.00000 0.00068 -0.00025 0.00043 2.04210 A6 2.13560 0.00001 -0.00025 -0.00006 -0.00031 2.13528 A7 2.12727 0.00004 0.00119 0.00049 0.00157 2.12884 A8 2.13584 0.00002 -0.00088 -0.00008 -0.00091 2.13492 A9 2.01971 -0.00006 -0.00038 -0.00035 -0.00067 2.01904 A10 1.98375 -0.00005 0.00066 -0.00012 0.00078 1.98453 A11 1.92480 0.00005 -0.00099 0.00049 -0.00056 1.92424 A12 1.88476 -0.00004 -0.00021 -0.00169 -0.00167 1.88309 A13 1.91019 -0.00001 -0.00130 0.00012 -0.00121 1.90898 A14 1.90392 0.00004 0.00347 0.00098 0.00384 1.90776 A15 1.85149 0.00002 -0.00172 0.00024 -0.00125 1.85023 A16 1.97983 0.00005 0.00157 0.00051 0.00199 1.98182 A17 1.91549 -0.00006 -0.00265 -0.00041 -0.00291 1.91259 A18 1.90774 -0.00002 0.00511 -0.00001 0.00482 1.91256 A19 1.88668 0.00001 -0.00063 -0.00009 -0.00078 1.88590 A20 1.92354 -0.00006 -0.00201 0.00031 -0.00142 1.92213 A21 1.84567 0.00008 -0.00174 -0.00037 -0.00212 1.84356 A22 2.13056 0.00000 0.00014 0.00022 0.00035 2.13091 A23 2.13458 0.00007 -0.00013 0.00005 -0.00008 2.13450 A24 2.01767 -0.00007 -0.00004 -0.00023 -0.00027 2.01740 A25 2.69247 -0.00011 -0.01153 -0.00548 -0.01744 2.67503 A26 2.45892 0.00023 0.01973 0.01244 0.03087 2.48978 A27 2.03356 0.00005 -0.00182 0.00141 -0.00017 2.03339 A28 1.89386 -0.00001 -0.00088 0.00022 -0.00070 1.89316 A29 1.89436 -0.00004 0.00351 -0.00079 0.00294 1.89729 A30 1.89450 0.00001 0.00226 -0.00065 0.00198 1.89648 A31 1.88499 -0.00002 -0.00296 -0.00051 -0.00433 1.88066 A32 1.85469 0.00000 0.00003 0.00024 0.00032 1.85501 A33 2.38328 0.00011 -0.00324 0.00062 -0.00265 2.38063 A34 1.93147 0.00004 0.00046 0.00020 0.00070 1.93217 A35 1.96844 -0.00016 0.00278 -0.00082 0.00194 1.97038 A36 2.38595 0.00000 -0.00052 0.00026 -0.00020 2.38575 A37 1.92885 0.00006 -0.00020 0.00001 -0.00031 1.92854 A38 1.96838 -0.00006 0.00072 -0.00027 0.00051 1.96889 A39 2.80146 -0.00010 0.00219 -0.00006 0.00013 2.80158 A40 1.85554 -0.00002 0.00018 -0.00032 -0.00024 1.85530 A41 1.81444 0.00002 0.00828 0.00424 0.01214 1.82658 A42 1.92378 -0.00002 -0.01544 -0.00735 -0.02254 1.90124 A43 1.85421 -0.00008 -0.00052 -0.00013 -0.00054 1.85367 D1 -0.18121 0.00002 0.00139 0.00268 0.00407 -0.17714 D2 2.95667 0.00001 0.00601 -0.00028 0.00583 2.96250 D3 2.95913 0.00001 0.00414 -0.00047 0.00358 2.96271 D4 -0.18617 0.00001 0.00876 -0.00343 0.00534 -0.18083 D5 -0.02331 0.00001 -0.00090 -0.00156 -0.00259 -0.02590 D6 -3.13425 0.00001 0.00056 -0.00283 -0.00239 -3.13664 D7 3.11960 0.00001 -0.00380 0.00176 -0.00207 3.11753 D8 0.00866 0.00001 -0.00234 0.00050 -0.00188 0.00679 D9 -0.02720 -0.00001 0.00285 -0.00088 0.00212 -0.02508 D10 -3.13828 -0.00002 0.00584 -0.00331 0.00268 -3.13560 D11 3.11830 -0.00001 -0.00203 0.00224 0.00027 3.11857 D12 0.00722 -0.00001 0.00096 -0.00019 0.00083 0.00805 D13 0.39700 -0.00002 -0.00691 -0.00186 -0.00889 0.38811 D14 2.54947 -0.00003 -0.00889 -0.00142 -0.01034 2.53913 D15 -1.71786 -0.00001 -0.01159 -0.00182 -0.01307 -1.73093 D16 -2.77319 -0.00001 -0.00973 0.00042 -0.00942 -2.78261 D17 -0.62072 -0.00003 -0.01171 0.00087 -0.01087 -0.63159 D18 1.39513 0.00000 -0.01441 0.00046 -0.01360 1.38152 D19 -0.55094 0.00003 0.00664 0.00283 0.00947 -0.54146 D20 1.56131 0.00004 0.00500 0.00276 0.00772 1.56904 D21 -2.70509 0.00009 0.00432 0.00208 0.00627 -2.69882 D22 -2.71136 0.00001 0.00845 0.00218 0.01057 -2.70079 D23 -0.59911 0.00002 0.00680 0.00211 0.00882 -0.59029 D24 1.41767 0.00007 0.00612 0.00144 0.00737 1.42504 D25 1.55317 -0.00002 0.00929 0.00129 0.01060 1.56378 D26 -2.61776 -0.00001 0.00764 0.00122 0.00885 -2.60891 D27 -0.60098 0.00004 0.00696 0.00054 0.00740 -0.59358 D28 3.00549 -0.00005 -0.03211 -0.01514 -0.04757 2.95791 D29 0.84171 0.00001 -0.03495 -0.01453 -0.04987 0.79184 D30 -1.21429 0.00000 -0.03426 -0.01530 -0.04971 -1.26401 D31 0.39230 -0.00001 -0.00304 -0.00105 -0.00405 0.38825 D32 -2.77803 -0.00001 -0.00441 0.00014 -0.00423 -2.78226 D33 -1.73608 0.00002 -0.00026 -0.00079 -0.00109 -1.73718 D34 1.37678 0.00003 -0.00163 0.00040 -0.00128 1.37550 D35 2.53777 -0.00005 0.00324 -0.00047 0.00262 2.54038 D36 -0.63256 -0.00004 0.00187 0.00072 0.00243 -0.63012 D37 0.51603 0.00002 -0.02074 -0.01183 -0.03287 0.48315 D38 -1.67109 0.00001 -0.02491 -0.01268 -0.03780 -1.70890 D39 2.57702 -0.00002 -0.02220 -0.01252 -0.03501 2.54201 D40 -0.26302 0.00002 0.04193 0.02709 0.06888 -0.19413 D41 1.71783 -0.00006 0.03902 0.02593 0.06458 1.78242 D42 -0.71944 0.00009 0.10905 0.07120 0.18025 -0.53919 D43 2.30679 -0.00007 -0.06177 -0.04762 -0.10960 2.19720 D44 -1.83325 -0.00003 -0.06243 -0.04685 -0.10905 -1.94230 D45 0.17063 -0.00004 -0.06277 -0.04717 -0.10991 0.06072 D46 -2.04059 0.00005 -0.01009 0.00080 -0.00938 -2.04996 D47 2.01714 -0.00002 -0.00874 -0.00067 -0.01003 2.00711 D48 -0.00643 0.00000 -0.00642 0.00011 -0.00614 -0.01257 D49 -2.21363 -0.00008 -0.00822 -0.00616 -0.01428 -2.22791 D50 2.03935 -0.00003 0.00562 0.00025 0.00587 2.04522 D51 0.00576 -0.00005 -0.01014 -0.00526 -0.01544 -0.00968 D52 -2.02444 0.00000 0.00370 0.00115 0.00471 -2.01973 D53 2.03574 -0.00005 -0.00895 -0.00614 -0.01508 2.02066 D54 0.00553 0.00000 0.00489 0.00027 0.00507 0.01060 D55 -0.00596 0.00001 0.00458 0.00012 0.00467 -0.00128 D56 3.13761 0.00000 0.00219 0.00029 0.00246 3.14007 D57 3.13803 0.00000 -0.00033 0.00049 0.00033 3.13835 D58 -0.00159 -0.00001 -0.00272 0.00067 -0.00189 -0.00349 D59 0.00508 0.00001 0.00575 -0.00047 0.00507 0.01016 D60 -3.13473 0.00000 0.00209 -0.00020 0.00182 -3.13290 D61 -1.95786 0.00003 -0.00377 -0.00203 -0.00555 -1.96340 D62 -0.00259 0.00001 -0.00150 -0.00057 -0.00211 -0.00470 D63 1.18520 0.00003 -0.00554 -0.00190 -0.00719 1.17801 D64 3.14047 0.00000 -0.00327 -0.00044 -0.00376 3.13671 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.090738 0.001800 NO RMS Displacement 0.020544 0.001200 NO Predicted change in Energy=-2.236789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079623 0.873294 -0.915034 2 6 0 0.526416 -0.257066 -1.663791 3 6 0 -0.739184 -0.657030 -1.463395 4 6 0 -1.630977 0.003569 -0.452649 5 6 0 -1.199767 1.436392 -0.089289 6 6 0 0.282666 1.654795 -0.169078 7 1 0 2.150878 1.040479 -0.993662 8 1 0 1.184189 -0.744630 -2.379286 9 1 0 -1.175495 -1.495547 -1.999862 10 1 0 -2.677644 0.015460 -0.814579 11 1 0 -1.692045 2.159225 -0.776038 12 1 0 0.663205 2.503281 0.393907 13 1 0 -1.570192 1.690522 0.929318 14 1 0 -1.630932 -0.628435 0.471197 15 6 0 -2.334211 -0.281550 3.009759 16 6 0 -0.655319 0.347752 4.430699 17 6 0 -1.164003 1.474808 3.899913 18 1 0 -3.325495 -0.550983 3.393851 19 1 0 0.119983 0.099754 5.123413 20 1 0 -0.978743 2.523378 3.979043 21 1 0 -2.084270 -0.639923 1.991424 22 8 0 -1.328172 -0.779055 3.939097 23 8 0 -2.210534 1.172016 3.012635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464373 0.000000 3 C 2.439396 1.342339 0.000000 4 C 2.884020 2.487798 1.501097 0.000000 5 C 2.488886 2.885579 2.546118 1.539790 0.000000 6 C 1.342511 2.439015 2.839713 2.543421 1.500557 7 H 1.087069 2.184392 3.384471 3.958573 3.493059 8 H 2.184639 1.087344 2.132110 3.492405 3.960327 9 H 3.445840 2.131497 1.086864 2.201972 3.499592 10 H 3.855260 3.325873 2.151936 1.107541 2.174676 11 H 3.058609 3.398255 3.051507 2.180634 1.111958 12 H 2.131569 3.445627 3.924771 3.496925 2.200544 13 H 3.330317 3.861745 3.453498 2.181590 1.113264 14 H 3.394692 3.057816 2.130417 1.119339 2.182558 15 C 5.328408 5.479586 4.763844 3.544588 3.720536 16 C 5.644739 6.237396 5.979713 4.991739 4.681010 17 C 5.345969 6.067264 5.787078 4.618160 3.989547 18 H 6.324565 6.364224 5.503916 4.239632 4.538793 19 H 6.162963 6.808719 6.685577 5.845304 5.540813 20 H 5.559823 6.468226 6.308131 5.139527 4.216837 21 H 4.554947 4.508088 3.707469 2.567694 3.069657 22 O 5.664832 5.924890 5.435874 4.471199 4.599194 23 O 5.132344 5.603760 5.054219 3.702614 3.273145 6 7 8 9 10 6 C 0.000000 7 H 2.132496 0.000000 8 H 3.384525 2.457856 0.000000 9 H 3.924622 4.302164 2.505183 0.000000 10 H 3.444928 4.939368 4.235540 2.438132 0.000000 11 H 2.126578 4.008368 4.390387 3.888692 2.359792 12 H 1.087056 2.505655 4.302435 5.010146 4.337161 13 H 2.154259 4.238722 4.946053 4.345907 2.659597 14 H 3.047121 4.385564 4.007949 2.658089 1.778603 15 C 4.549998 6.155580 6.452549 5.283249 3.851198 16 C 4.873000 6.146406 7.138136 6.709728 5.631445 17 C 4.322259 5.926563 7.061745 6.605337 5.162096 18 H 5.529805 7.195393 7.328292 5.882758 4.295516 19 H 5.518612 6.513686 7.624698 7.413791 6.564570 20 H 4.421820 6.059811 7.469036 7.206786 5.670514 21 H 3.941559 5.447106 5.458654 4.181905 2.941985 22 O 5.039397 6.304491 6.799641 5.983971 5.004975 23 O 4.070923 5.923650 6.653607 5.771683 4.025343 11 12 13 14 15 11 H 0.000000 12 H 2.652235 0.000000 13 H 1.772786 2.436248 0.000000 14 H 3.054567 3.882870 2.364556 0.000000 15 C 4.549948 4.856179 2.966653 2.656922 0.000000 16 C 5.609488 4.762405 3.860013 4.193140 2.287744 17 C 4.755184 4.085159 3.005987 4.049413 2.290536 18 H 5.234631 5.851318 3.765549 3.379268 1.096706 19 H 6.506028 5.332941 4.793503 5.023851 3.261287 20 H 4.822054 3.943297 3.216253 4.760700 3.262580 21 H 3.955745 4.469945 2.612148 1.586424 1.108110 22 O 5.567620 5.225675 3.900789 3.484349 1.457152 23 O 3.949362 4.109547 2.240334 3.168039 1.458821 16 17 18 19 20 16 C 0.000000 17 C 1.345641 0.000000 18 H 3.002103 3.005325 0.000000 19 H 1.068854 2.244181 3.909752 0.000000 20 H 2.245428 1.067747 3.911700 2.896677 0.000000 21 H 2.994573 2.993544 1.874927 3.900668 3.896061 22 O 1.401463 2.260173 2.082933 2.066897 3.321108 23 O 2.260312 1.405052 2.087388 3.322113 2.068195 21 22 23 21 H 0.000000 22 O 2.093913 0.000000 23 O 2.083731 2.333146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.658613 -1.214855 -0.610952 2 6 0 3.231374 0.111209 -0.851549 3 6 0 2.683653 1.204141 -0.297135 4 6 0 1.453859 1.129117 0.560345 5 6 0 1.212556 -0.261326 1.176296 6 6 0 1.708312 -1.390199 0.320992 7 1 0 3.036864 -2.033409 -1.218089 8 1 0 4.109680 0.161096 -1.490616 9 1 0 3.082972 2.201498 -0.461747 10 1 0 1.502984 1.885322 1.368051 11 1 0 1.722996 -0.325961 2.162056 12 1 0 1.267601 -2.362669 0.525357 13 1 0 0.127953 -0.391126 1.391108 14 1 0 0.575134 1.410771 -0.073241 15 6 0 -2.062237 1.147882 0.112220 16 6 0 -2.953732 -0.692357 -0.913709 17 6 0 -2.601877 -1.067523 0.329753 18 1 0 -2.709455 1.929293 0.528478 19 1 0 -3.394567 -1.160080 -1.767727 20 1 0 -2.636474 -1.963053 0.910195 21 1 0 -1.011027 1.433074 -0.091571 22 8 0 -2.661558 0.662092 -1.123949 23 8 0 -2.045666 0.015247 1.031471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0216214 0.5246676 0.5002225 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0813707276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002887 -0.000012 0.000073 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588776322097E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9984 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 -0.000004845 0.000097618 0.000027188 2 6 -0.000127828 -0.000019122 0.000085373 3 6 0.000236493 -0.000059007 -0.000129604 4 6 -0.000210612 -0.000172903 -0.000103600 5 6 -0.000067986 0.000619001 -0.000137122 6 6 0.000133484 -0.000172911 -0.000098199 7 1 -0.000032434 -0.000053555 0.000021736 8 1 0.000017634 0.000028157 0.000017856 9 1 -0.000047551 0.000061831 0.000005207 10 1 0.000122039 0.000007399 -0.000005752 11 1 0.000097094 -0.000071388 0.000082128 12 1 -0.000038646 0.000054093 -0.000015749 13 1 0.000044665 -0.000523483 -0.000236814 14 1 -0.000288616 0.000316914 0.000187500 15 6 -0.000165501 -0.000094239 -0.000405436 16 6 0.000149035 0.000856079 0.000293328 17 6 -0.000094706 -0.000369673 -0.000150186 18 1 -0.000027282 0.000248544 0.000160320 19 1 -0.000055397 -0.000282595 -0.000084517 20 1 -0.000088391 0.000058521 0.000002169 21 1 0.000519608 -0.000496162 0.000228402 22 8 -0.000075190 -0.000370632 -0.000275179 23 8 0.000004933 0.000337512 0.000530951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856079 RMS 0.000236082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378985 RMS 0.000092993 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -3.17D-05 DEPred=-2.24D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D+00 9.1974D-01 Trust test= 1.42D+00 RLast= 3.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00027 0.00079 0.00229 0.00358 0.00846 Eigenvalues --- 0.01213 0.01388 0.01637 0.01968 0.02019 Eigenvalues --- 0.02203 0.02348 0.02431 0.02735 0.02811 Eigenvalues --- 0.03546 0.04209 0.04513 0.05048 0.05452 Eigenvalues --- 0.06556 0.06616 0.07297 0.08078 0.08661 Eigenvalues --- 0.08836 0.10019 0.10802 0.12815 0.15874 Eigenvalues --- 0.16000 0.16014 0.16018 0.16041 0.16392 Eigenvalues --- 0.17204 0.19155 0.20439 0.21961 0.22111 Eigenvalues --- 0.27726 0.30348 0.31552 0.32492 0.33268 Eigenvalues --- 0.33756 0.33885 0.34172 0.34533 0.34976 Eigenvalues --- 0.35013 0.35101 0.35292 0.36188 0.36198 Eigenvalues --- 0.38422 0.39057 0.40150 0.46036 0.47189 Eigenvalues --- 0.54245 0.56978 0.63134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.96131003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58437 -0.65297 -0.18381 0.19326 0.05916 Iteration 1 RMS(Cart)= 0.01729136 RMS(Int)= 0.00045174 Iteration 2 RMS(Cart)= 0.00066887 RMS(Int)= 0.00025074 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00025073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76726 -0.00002 -0.00008 -0.00011 -0.00010 2.76717 R2 2.53698 -0.00012 -0.00008 -0.00007 -0.00009 2.53689 R3 2.05426 -0.00004 0.00015 -0.00010 0.00006 2.05432 R4 2.53665 -0.00009 -0.00007 -0.00014 -0.00017 2.53648 R5 2.05478 -0.00001 0.00003 -0.00001 0.00003 2.05481 R6 2.83666 0.00011 0.00029 -0.00003 0.00020 2.83686 R7 2.05388 -0.00003 0.00020 -0.00002 0.00018 2.05405 R8 2.90978 0.00005 -0.00020 -0.00007 -0.00035 2.90943 R9 2.09295 -0.00011 -0.00009 0.00002 -0.00007 2.09288 R10 2.11524 0.00015 -0.00088 0.00086 -0.00024 2.11501 R11 2.83564 0.00003 0.00013 -0.00031 -0.00022 2.83542 R12 2.10130 -0.00014 0.00025 -0.00011 0.00014 2.10144 R13 2.10376 -0.00010 0.00002 0.00008 0.00035 2.10411 R14 2.05424 0.00002 -0.00021 0.00015 -0.00006 2.05418 R15 4.23362 0.00021 0.01743 -0.00030 0.01739 4.25101 R16 2.99791 0.00000 0.00348 -0.00926 -0.00604 2.99187 R17 2.07247 0.00002 -0.00007 -0.00005 -0.00012 2.07235 R18 2.09402 0.00001 -0.00089 0.00082 -0.00030 2.09372 R19 2.75362 -0.00009 0.00058 -0.00031 0.00022 2.75384 R20 2.75677 0.00013 0.00049 0.00010 0.00054 2.75731 R21 2.54289 -0.00013 -0.00015 -0.00010 -0.00017 2.54272 R22 2.01984 -0.00003 0.00009 -0.00003 0.00006 2.01990 R23 2.64838 0.00038 -0.00020 0.00027 0.00012 2.64850 R24 2.01775 0.00004 0.00020 -0.00013 0.00006 2.01781 R25 2.65516 -0.00019 0.00059 -0.00026 0.00033 2.65550 A1 2.10504 -0.00001 -0.00001 -0.00003 0.00003 2.10507 A2 2.04206 -0.00002 0.00008 -0.00007 -0.00002 2.04204 A3 2.13608 0.00003 -0.00007 0.00010 -0.00001 2.13607 A4 2.10580 0.00006 -0.00007 0.00010 0.00004 2.10584 A5 2.04210 -0.00006 0.00014 -0.00014 0.00000 2.04210 A6 2.13528 0.00001 -0.00007 0.00004 -0.00003 2.13525 A7 2.12884 -0.00001 0.00092 -0.00010 0.00067 2.12951 A8 2.13492 0.00006 -0.00028 0.00015 -0.00006 2.13487 A9 2.01904 -0.00005 -0.00064 -0.00008 -0.00064 2.01840 A10 1.98453 -0.00007 -0.00022 0.00021 0.00024 1.98477 A11 1.92424 0.00000 -0.00025 -0.00011 -0.00041 1.92382 A12 1.88309 0.00010 -0.00160 0.00030 -0.00115 1.88194 A13 1.90898 0.00003 -0.00091 0.00024 -0.00071 1.90827 A14 1.90776 -0.00006 0.00254 -0.00028 0.00161 1.90937 A15 1.85023 0.00000 0.00052 -0.00040 0.00047 1.85070 A16 1.98182 0.00001 0.00096 0.00015 0.00105 1.98288 A17 1.91259 0.00004 -0.00220 0.00106 -0.00100 1.91158 A18 1.91256 -0.00014 0.00213 -0.00096 0.00071 1.91327 A19 1.88590 -0.00002 -0.00027 0.00024 -0.00009 1.88580 A20 1.92213 0.00002 -0.00105 0.00014 -0.00035 1.92177 A21 1.84356 0.00010 0.00031 -0.00066 -0.00044 1.84312 A22 2.13091 0.00002 0.00020 0.00016 0.00030 2.13120 A23 2.13450 0.00004 0.00036 -0.00012 0.00027 2.13478 A24 2.01740 -0.00005 -0.00057 -0.00004 -0.00058 2.01682 A25 2.67503 0.00023 -0.00795 -0.00080 -0.00884 2.66619 A26 2.48978 0.00022 0.01495 0.00889 0.02322 2.51301 A27 2.03339 0.00008 0.00134 0.00027 0.00206 2.03545 A28 1.89316 0.00003 -0.00050 0.00026 -0.00025 1.89291 A29 1.89729 -0.00019 0.00020 -0.00081 -0.00055 1.89674 A30 1.89648 -0.00006 -0.00010 -0.00022 -0.00045 1.89603 A31 1.88066 0.00017 -0.00103 0.00056 -0.00102 1.87964 A32 1.85501 -0.00003 0.00000 -0.00009 0.00006 1.85507 A33 2.38063 0.00033 0.00010 0.00058 0.00067 2.38130 A34 1.93217 -0.00005 0.00016 -0.00012 0.00008 1.93225 A35 1.97038 -0.00027 -0.00027 -0.00046 -0.00075 1.96963 A36 2.38575 0.00004 -0.00005 0.00014 0.00009 2.38585 A37 1.92854 0.00007 0.00019 0.00003 0.00021 1.92875 A38 1.96889 -0.00011 -0.00014 -0.00017 -0.00031 1.96859 A39 2.80158 -0.00027 -0.00182 -0.00150 -0.00479 2.79680 A40 1.85530 -0.00005 -0.00003 0.00009 -0.00006 1.85524 A41 1.82658 -0.00012 0.00479 0.00039 0.00489 1.83148 A42 1.90124 -0.00004 -0.01478 -0.00223 -0.01649 1.88475 A43 1.85367 0.00006 -0.00035 0.00011 -0.00031 1.85336 D1 -0.17714 0.00000 0.00172 -0.00026 0.00148 -0.17567 D2 2.96250 0.00000 0.00228 0.00053 0.00292 2.96542 D3 2.96271 -0.00003 0.00143 0.00081 0.00215 2.96486 D4 -0.18083 -0.00002 0.00198 0.00160 0.00359 -0.17724 D5 -0.02590 -0.00001 -0.00072 0.00098 0.00013 -0.02577 D6 -3.13664 -0.00002 -0.00028 0.00099 0.00057 -3.13606 D7 3.11753 0.00002 -0.00041 -0.00015 -0.00059 3.11694 D8 0.00679 0.00001 0.00003 -0.00013 -0.00014 0.00665 D9 -0.02508 -0.00001 0.00030 0.00003 0.00049 -0.02459 D10 -3.13560 -0.00001 0.00027 0.00099 0.00142 -3.13419 D11 3.11857 -0.00001 -0.00029 -0.00080 -0.00103 3.11754 D12 0.00805 -0.00001 -0.00032 0.00016 -0.00011 0.00794 D13 0.38811 0.00000 -0.00310 -0.00047 -0.00372 0.38440 D14 2.53913 0.00000 -0.00464 -0.00009 -0.00479 2.53434 D15 -1.73093 0.00005 -0.00505 -0.00046 -0.00510 -1.73603 D16 -2.78261 0.00001 -0.00306 -0.00137 -0.00457 -2.78718 D17 -0.63159 0.00001 -0.00460 -0.00099 -0.00565 -0.63724 D18 1.38152 0.00006 -0.00501 -0.00136 -0.00595 1.37557 D19 -0.54146 -0.00001 0.00376 0.00105 0.00482 -0.53664 D20 1.56904 0.00000 0.00248 0.00222 0.00469 1.57372 D21 -2.69882 0.00007 0.00282 0.00149 0.00399 -2.69483 D22 -2.70079 0.00001 0.00493 0.00087 0.00573 -2.69506 D23 -0.59029 0.00002 0.00365 0.00204 0.00560 -0.58469 D24 1.42504 0.00009 0.00399 0.00131 0.00490 1.42994 D25 1.56378 0.00003 0.00339 0.00137 0.00467 1.56844 D26 -2.60891 0.00004 0.00211 0.00254 0.00453 -2.60438 D27 -0.59358 0.00011 0.00245 0.00181 0.00383 -0.58975 D28 2.95791 0.00000 -0.02768 -0.01478 -0.04298 2.91494 D29 0.79184 0.00006 -0.02798 -0.01506 -0.04354 0.74830 D30 -1.26401 0.00005 -0.02850 -0.01498 -0.04378 -1.30779 D31 0.38825 0.00003 -0.00181 -0.00139 -0.00315 0.38510 D32 -2.78226 0.00003 -0.00221 -0.00140 -0.00356 -2.78582 D33 -1.73718 -0.00001 0.00055 -0.00300 -0.00249 -1.73967 D34 1.37550 0.00000 0.00015 -0.00301 -0.00290 1.37260 D35 2.54038 -0.00013 0.00088 -0.00243 -0.00173 2.53865 D36 -0.63012 -0.00013 0.00048 -0.00244 -0.00214 -0.63226 D37 0.48315 0.00003 -0.00921 -0.00047 -0.00989 0.47326 D38 -1.70890 0.00010 -0.01122 -0.00008 -0.01149 -1.72038 D39 2.54201 0.00006 -0.01056 -0.00007 -0.01096 2.53105 D40 -0.19413 0.00000 0.02977 0.01002 0.03993 -0.15420 D41 1.78242 -0.00001 0.02539 0.00937 0.03482 1.81724 D42 -0.53919 0.00003 0.08572 0.04899 0.13484 -0.40435 D43 2.19720 -0.00011 -0.04454 -0.02960 -0.07397 2.12322 D44 -1.94230 -0.00007 -0.04433 -0.02924 -0.07318 -2.01548 D45 0.06072 -0.00005 -0.04493 -0.02917 -0.07387 -0.01314 D46 -2.04996 0.00021 -0.00248 0.00222 -0.00028 -2.05024 D47 2.00711 0.00014 -0.00374 0.00185 -0.00239 2.00472 D48 -0.01257 -0.00001 -0.00249 0.00135 -0.00102 -0.01359 D49 -2.22791 -0.00013 -0.01283 -0.00356 -0.01597 -2.24388 D50 2.04522 -0.00006 0.00179 -0.00127 0.00054 2.04576 D51 -0.00968 -0.00005 -0.01173 -0.00338 -0.01445 -0.02413 D52 -2.01973 0.00002 0.00289 -0.00109 0.00206 -2.01767 D53 2.02066 -0.00005 -0.01235 -0.00341 -0.01544 2.00522 D54 0.01060 0.00002 0.00226 -0.00112 0.00107 0.01167 D55 -0.00128 -0.00002 0.00181 -0.00070 0.00109 -0.00020 D56 3.14007 -0.00002 0.00125 -0.00039 0.00085 3.14092 D57 3.13835 0.00001 0.00016 0.00011 0.00034 3.13869 D58 -0.00349 0.00001 -0.00039 0.00041 0.00010 -0.00338 D59 0.01016 0.00000 0.00183 -0.00112 0.00059 0.01075 D60 -3.13290 0.00002 0.00059 -0.00051 0.00003 -3.13287 D61 -1.96340 0.00011 0.00020 0.00098 0.00120 -1.96220 D62 -0.00470 -0.00002 -0.00122 0.00047 -0.00075 -0.00545 D63 1.17801 0.00011 -0.00022 0.00120 0.00103 1.17904 D64 3.13671 -0.00002 -0.00163 0.00069 -0.00093 3.13579 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.070243 0.001800 NO RMS Displacement 0.017178 0.001200 NO Predicted change in Energy=-8.779070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082046 0.861600 -0.907550 2 6 0 0.521725 -0.263151 -1.659359 3 6 0 -0.748223 -0.651664 -1.464620 4 6 0 -1.639253 0.016225 -0.457844 5 6 0 -1.194928 1.443106 -0.087744 6 6 0 0.289426 1.648863 -0.163121 7 1 0 2.154840 1.020269 -0.983201 8 1 0 1.178469 -0.757147 -2.371401 9 1 0 -1.189465 -1.486722 -2.002638 10 1 0 -2.682995 0.041413 -0.827350 11 1 0 -1.679139 2.172712 -0.773190 12 1 0 0.674986 2.493800 0.401720 13 1 0 -1.565464 1.697728 0.930900 14 1 0 -1.652544 -0.619616 0.463117 15 6 0 -2.321250 -0.299238 3.009909 16 6 0 -0.650500 0.362404 4.425902 17 6 0 -1.181834 1.479341 3.896146 18 1 0 -3.306155 -0.587022 3.396906 19 1 0 0.130997 0.128711 5.116672 20 1 0 -1.015914 2.531284 3.973883 21 1 0 -2.065691 -0.651898 1.991149 22 8 0 -1.303619 -0.777220 3.937053 23 8 0 -2.225538 1.156725 3.012254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464322 0.000000 3 C 2.439299 1.342250 0.000000 4 C 2.884851 2.488275 1.501202 0.000000 5 C 2.488944 2.885860 2.546251 1.539607 0.000000 6 C 1.342462 2.438952 2.839549 2.544046 1.500442 7 H 1.087099 2.184358 3.384509 3.959703 3.493076 8 H 2.184605 1.087358 2.132023 3.492758 3.960962 9 H 3.445808 2.131464 1.086959 2.201714 3.500106 10 H 3.854177 3.324941 2.151700 1.107505 2.173960 11 H 3.059609 3.400371 3.053159 2.179787 1.112034 12 H 2.131657 3.445622 3.924627 3.497561 2.200026 13 H 3.329913 3.861457 3.453411 2.182089 1.113448 14 H 3.398634 3.059317 2.129553 1.119214 2.183502 15 C 5.317561 5.466798 4.756052 3.548232 3.728246 16 C 5.629976 6.228630 5.977971 4.994842 4.673042 17 C 5.346237 6.066467 5.785068 4.615969 3.984077 18 H 6.315311 6.350069 5.493781 4.242825 4.552086 19 H 6.142708 6.798589 6.685463 5.849929 5.529164 20 H 5.569351 6.473532 6.307149 5.133642 4.208681 21 H 4.538874 4.491331 3.698386 2.574064 3.077185 22 O 5.643342 5.908974 5.431602 4.478540 4.597896 23 O 5.137322 5.602453 5.049271 3.699467 3.279354 6 7 8 9 10 6 C 0.000000 7 H 2.132471 0.000000 8 H 3.384639 2.457561 0.000000 9 H 3.924644 4.302166 2.505071 0.000000 10 H 3.443891 4.938330 4.234702 2.438674 0.000000 11 H 2.126463 4.008943 4.393663 3.891372 2.356501 12 H 1.087024 2.505846 4.302598 5.010157 4.335995 13 H 2.154040 4.238325 4.945784 4.346003 2.661522 14 H 3.051134 4.390585 4.008497 2.654480 1.778790 15 C 4.547400 6.141776 6.435543 5.274153 3.869297 16 C 4.857733 6.128712 7.127542 6.710877 5.641872 17 C 4.320995 5.928926 7.060811 6.602518 5.160672 18 H 5.531833 7.182700 7.308499 5.868978 4.315969 19 H 5.496560 6.488394 7.612698 7.418747 6.577048 20 H 4.426893 6.075321 7.476077 7.203700 5.659545 21 H 3.934584 5.427318 5.437600 4.173133 2.967436 22 O 5.023455 6.277006 6.779215 5.983005 5.027163 23 O 4.080472 5.930430 6.650858 5.762847 4.024394 11 12 13 14 15 11 H 0.000000 12 H 2.650550 0.000000 13 H 1.772697 2.435853 0.000000 14 H 3.053892 3.887741 2.365690 0.000000 15 C 4.564502 4.856043 2.980162 2.652538 0.000000 16 C 5.600524 4.742764 3.851660 4.203822 2.287840 17 C 4.746659 4.085086 2.997924 4.051281 2.290639 18 H 5.258613 5.857653 3.785667 3.367879 1.096642 19 H 6.491918 5.302862 4.781263 5.039502 3.261151 20 H 4.806573 3.952329 3.202587 4.760141 3.262668 21 H 3.971072 4.464641 2.625852 1.583229 1.107950 22 O 5.570413 5.207018 3.902676 3.494970 1.457270 23 O 3.957318 4.125010 2.249537 3.159400 1.459107 16 17 18 19 20 16 C 0.000000 17 C 1.345550 0.000000 18 H 3.002124 3.005302 0.000000 19 H 1.068884 2.244417 3.909461 0.000000 20 H 2.245415 1.067781 3.911770 2.897192 0.000000 21 H 2.993259 2.992056 1.875930 3.899190 3.894344 22 O 1.401528 2.260215 2.082807 2.066479 3.321194 23 O 2.260551 1.405228 2.087186 3.322445 2.068171 21 22 23 21 H 0.000000 22 O 2.093562 0.000000 23 O 2.083104 2.333523 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.650610 -1.218208 -0.611999 2 6 0 3.225748 0.106470 -0.854253 3 6 0 2.683539 1.200391 -0.296596 4 6 0 1.457810 1.128950 0.567171 5 6 0 1.212314 -0.261892 1.180097 6 6 0 1.702961 -1.391453 0.322961 7 1 0 3.025405 -2.037699 -1.220068 8 1 0 4.100424 0.154663 -1.498432 9 1 0 3.084063 2.196999 -0.463420 10 1 0 1.515984 1.881688 1.377460 11 1 0 1.723882 -0.329512 2.165158 12 1 0 1.260818 -2.362852 0.529153 13 1 0 0.127537 -0.388894 1.396647 14 1 0 0.578294 1.418667 -0.061443 15 6 0 -2.057127 1.154713 0.082919 16 6 0 -2.949029 -0.709629 -0.898382 17 6 0 -2.604604 -1.052676 0.356287 18 1 0 -2.704066 1.948629 0.475082 19 1 0 -3.387185 -1.197900 -1.742256 20 1 0 -2.644316 -1.932507 0.960006 21 1 0 -1.003693 1.429163 -0.123248 22 8 0 -2.652179 0.638097 -1.142911 23 8 0 -2.049132 0.046848 1.032426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171591 0.5253865 0.5014680 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1091743995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005062 0.000110 0.000547 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588998728113E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9984 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 0.000028552 0.000150297 -0.000047044 2 6 -0.000042880 -0.000068596 0.000160591 3 6 0.000116539 -0.000143479 -0.000129036 4 6 -0.000085157 -0.000267416 -0.000243634 5 6 -0.000170656 0.000746981 -0.000006956 6 6 0.000114939 -0.000158484 -0.000089348 7 1 -0.000037797 -0.000067679 0.000044117 8 1 0.000004623 0.000056018 -0.000013954 9 1 -0.000033469 0.000105046 -0.000026423 10 1 0.000053302 -0.000054081 0.000037020 11 1 0.000119577 -0.000031770 0.000095500 12 1 0.000020724 0.000051478 0.000005205 13 1 0.000024652 -0.000661419 -0.000308147 14 1 -0.000282344 0.000398321 0.000309203 15 6 -0.000038316 0.000127923 -0.000280398 16 6 0.000108358 0.000692551 0.000323687 17 6 -0.000194258 -0.000272677 -0.000255532 18 1 -0.000044032 0.000187819 0.000086670 19 1 -0.000031843 -0.000222808 -0.000094517 20 1 -0.000090539 0.000038654 0.000026141 21 1 0.000394911 -0.000568698 0.000073868 22 8 -0.000115501 -0.000268138 -0.000305894 23 8 0.000180618 0.000230158 0.000638882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746981 RMS 0.000239210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349030 RMS 0.000100453 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -2.22D-05 DEPred=-8.78D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4154D-01 Trust test= 2.53D+00 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00075 0.00205 0.00372 0.00851 Eigenvalues --- 0.01193 0.01409 0.01639 0.01947 0.02023 Eigenvalues --- 0.02204 0.02351 0.02406 0.02733 0.02820 Eigenvalues --- 0.03557 0.04187 0.04400 0.04885 0.05329 Eigenvalues --- 0.06531 0.06807 0.07292 0.07702 0.08583 Eigenvalues --- 0.08744 0.09671 0.10681 0.13137 0.15196 Eigenvalues --- 0.16000 0.16003 0.16018 0.16047 0.16136 Eigenvalues --- 0.17244 0.19279 0.20472 0.21959 0.22089 Eigenvalues --- 0.27942 0.30353 0.31690 0.32846 0.33255 Eigenvalues --- 0.33738 0.33791 0.34144 0.34567 0.34973 Eigenvalues --- 0.35043 0.35100 0.35347 0.36180 0.36194 Eigenvalues --- 0.38699 0.39216 0.40160 0.45021 0.47827 Eigenvalues --- 0.54277 0.56853 0.63246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.86304328D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.29254 -2.33514 -0.58198 0.67404 -0.04947 Iteration 1 RMS(Cart)= 0.03014962 RMS(Int)= 0.01012451 Iteration 2 RMS(Cart)= 0.01764015 RMS(Int)= 0.00148766 Iteration 3 RMS(Cart)= 0.00024262 RMS(Int)= 0.00147903 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00147903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76717 0.00000 -0.00009 -0.00008 0.00039 2.76755 R2 2.53689 -0.00009 -0.00018 -0.00004 0.00012 2.53701 R3 2.05432 -0.00005 0.00005 -0.00004 0.00001 2.05433 R4 2.53648 -0.00001 -0.00036 0.00011 -0.00005 2.53643 R5 2.05481 -0.00001 0.00003 0.00005 0.00007 2.05488 R6 2.83686 0.00011 0.00066 -0.00026 0.00005 2.83691 R7 2.05405 -0.00005 0.00030 -0.00011 0.00019 2.05424 R8 2.90943 0.00014 -0.00038 0.00025 -0.00007 2.90937 R9 2.09288 -0.00006 -0.00030 0.00012 -0.00019 2.09270 R10 2.11501 0.00015 -0.00037 0.00077 -0.00063 2.11438 R11 2.83542 0.00009 -0.00023 -0.00010 -0.00052 2.83491 R12 2.10144 -0.00013 0.00012 -0.00019 -0.00007 2.10137 R13 2.10411 -0.00022 0.00070 -0.00036 0.00193 2.10604 R14 2.05418 0.00005 -0.00011 0.00019 0.00008 2.05426 R15 4.25101 0.00016 0.03807 -0.00126 0.03821 4.28922 R16 2.99187 -0.00003 -0.01215 -0.01344 -0.02711 2.96476 R17 2.07235 0.00002 -0.00023 0.00008 -0.00015 2.07221 R18 2.09372 0.00011 -0.00084 0.00123 -0.00119 2.09253 R19 2.75384 -0.00014 0.00033 -0.00024 -0.00023 2.75361 R20 2.75731 0.00001 0.00103 0.00013 0.00029 2.75761 R21 2.54272 -0.00010 -0.00045 0.00000 0.00007 2.54279 R22 2.01990 -0.00004 0.00008 -0.00007 0.00002 2.01991 R23 2.64850 0.00033 0.00062 0.00023 0.00119 2.64970 R24 2.01781 0.00003 0.00018 -0.00002 0.00016 2.01798 R25 2.65550 -0.00031 0.00041 -0.00031 0.00013 2.65563 A1 2.10507 0.00000 0.00003 0.00008 0.00056 2.10563 A2 2.04204 -0.00002 -0.00010 -0.00005 -0.00038 2.04166 A3 2.13607 0.00002 0.00007 -0.00002 -0.00017 2.13590 A4 2.10584 0.00008 0.00011 0.00021 0.00033 2.10616 A5 2.04210 -0.00007 -0.00012 -0.00019 -0.00032 2.04178 A6 2.13525 0.00000 0.00002 -0.00002 -0.00001 2.13524 A7 2.12951 -0.00004 0.00100 0.00005 0.00014 2.12965 A8 2.13487 0.00005 0.00016 -0.00001 0.00059 2.13545 A9 2.01840 -0.00001 -0.00121 0.00002 -0.00071 2.01769 A10 1.98477 -0.00004 0.00008 0.00072 0.00220 1.98697 A11 1.92382 -0.00001 -0.00055 0.00022 -0.00061 1.92321 A12 1.88194 0.00016 -0.00229 0.00066 -0.00112 1.88081 A13 1.90827 0.00006 -0.00116 0.00053 -0.00090 1.90737 A14 1.90937 -0.00014 0.00264 -0.00120 -0.00205 1.90732 A15 1.85070 -0.00003 0.00142 -0.00108 0.00250 1.85321 A16 1.98288 -0.00001 0.00164 0.00022 0.00130 1.98417 A17 1.91158 0.00007 -0.00151 0.00104 0.00045 1.91203 A18 1.91327 -0.00016 0.00046 -0.00102 -0.00298 1.91029 A19 1.88580 -0.00003 -0.00012 0.00036 -0.00013 1.88568 A20 1.92177 0.00005 -0.00017 -0.00040 0.00269 1.92447 A21 1.84312 0.00009 -0.00049 -0.00020 -0.00150 1.84162 A22 2.13120 0.00001 0.00042 0.00040 0.00055 2.13175 A23 2.13478 -0.00001 0.00072 -0.00055 0.00032 2.13509 A24 2.01682 0.00000 -0.00115 0.00016 -0.00087 2.01594 A25 2.66619 0.00035 -0.01849 -0.00017 -0.01927 2.64692 A26 2.51301 0.00023 0.04801 0.01358 0.05697 2.56998 A27 2.03545 0.00000 0.00497 -0.00124 0.00677 2.04222 A28 1.89291 0.00004 -0.00047 0.00033 -0.00026 1.89265 A29 1.89674 -0.00015 -0.00193 -0.00026 -0.00185 1.89489 A30 1.89603 -0.00004 -0.00121 0.00010 -0.00175 1.89428 A31 1.87964 0.00022 -0.00186 0.00162 -0.00414 1.87550 A32 1.85507 -0.00007 0.00013 -0.00051 0.00078 1.85585 A33 2.38130 0.00028 0.00221 0.00024 0.00235 2.38365 A34 1.93225 -0.00008 0.00009 -0.00028 0.00002 1.93227 A35 1.96963 -0.00019 -0.00230 0.00004 -0.00237 1.96727 A36 2.38585 0.00004 0.00035 -0.00007 0.00032 2.38617 A37 1.92875 0.00004 0.00047 -0.00009 0.00031 1.92906 A38 1.96859 -0.00008 -0.00082 0.00015 -0.00063 1.96795 A39 2.79680 -0.00030 -0.01128 -0.00356 -0.02148 2.77532 A40 1.85524 -0.00002 -0.00019 0.00044 -0.00061 1.85463 A41 1.83148 -0.00018 0.00993 -0.00093 0.00690 1.83837 A42 1.88475 -0.00001 -0.03488 -0.00145 -0.03296 1.85179 A43 1.85336 0.00014 -0.00052 0.00046 -0.00048 1.85288 D1 -0.17567 0.00001 0.00208 0.00214 0.00425 -0.17141 D2 2.96542 0.00000 0.00454 -0.00078 0.00433 2.96975 D3 2.96486 -0.00004 0.00306 0.00101 0.00361 2.96847 D4 -0.17724 -0.00006 0.00552 -0.00190 0.00369 -0.17354 D5 -0.02577 -0.00004 0.00053 -0.00057 -0.00076 -0.02653 D6 -3.13606 -0.00005 0.00116 -0.00073 -0.00025 -3.13631 D7 3.11694 0.00002 -0.00050 0.00062 -0.00008 3.11686 D8 0.00665 0.00001 0.00013 0.00047 0.00043 0.00708 D9 -0.02459 0.00000 0.00040 -0.00070 0.00057 -0.02402 D10 -3.13419 -0.00002 0.00219 -0.00316 -0.00010 -3.13429 D11 3.11754 0.00002 -0.00220 0.00237 0.00048 3.11802 D12 0.00794 0.00000 -0.00041 -0.00009 -0.00019 0.00775 D13 0.38440 -0.00001 -0.00505 -0.00198 -0.00783 0.37657 D14 2.53434 0.00003 -0.00694 -0.00059 -0.00787 2.52647 D15 -1.73603 0.00008 -0.00682 -0.00139 -0.00585 -1.74188 D16 -2.78718 0.00001 -0.00672 0.00033 -0.00718 -2.79437 D17 -0.63724 0.00005 -0.00860 0.00171 -0.00723 -0.64447 D18 1.37557 0.00010 -0.00849 0.00092 -0.00520 1.37037 D19 -0.53664 -0.00001 0.00692 0.00331 0.01031 -0.52633 D20 1.57372 -0.00001 0.00678 0.00467 0.01135 1.58507 D21 -2.69483 0.00005 0.00559 0.00445 0.00813 -2.68671 D22 -2.69506 -0.00001 0.00847 0.00211 0.01022 -2.68484 D23 -0.58469 -0.00001 0.00833 0.00347 0.01126 -0.57344 D24 1.42994 0.00006 0.00714 0.00325 0.00804 1.43797 D25 1.56844 0.00007 0.00594 0.00377 0.00887 1.57731 D26 -2.60438 0.00007 0.00580 0.00514 0.00990 -2.59447 D27 -0.58975 0.00014 0.00461 0.00491 0.00669 -0.58306 D28 2.91494 0.00001 -0.08795 -0.02703 -0.11785 2.79709 D29 0.74830 0.00004 -0.08823 -0.02759 -0.11856 0.62974 D30 -1.30779 0.00006 -0.08899 -0.02701 -0.11783 -1.42562 D31 0.38510 0.00004 -0.00478 -0.00222 -0.00674 0.37836 D32 -2.78582 0.00005 -0.00535 -0.00209 -0.00720 -2.79301 D33 -1.73967 -0.00002 -0.00385 -0.00395 -0.00807 -1.74774 D34 1.37260 -0.00001 -0.00441 -0.00382 -0.00852 1.36407 D35 2.53865 -0.00014 -0.00311 -0.00370 -0.00764 2.53101 D36 -0.63226 -0.00013 -0.00367 -0.00357 -0.00810 -0.64036 D37 0.47326 0.00003 -0.02005 0.00102 -0.02061 0.45265 D38 -1.72038 0.00012 -0.02236 0.00174 -0.02204 -1.74243 D39 2.53105 0.00009 -0.02187 0.00162 -0.02240 2.50864 D40 -0.15420 -0.00001 0.08650 0.01132 0.09822 -0.05598 D41 1.81724 0.00006 0.07562 0.01078 0.08688 1.90412 D42 -0.40435 0.00001 0.28346 0.07546 0.35946 -0.04488 D43 2.12322 -0.00008 -0.15578 -0.04333 -0.19796 1.92526 D44 -2.01548 -0.00007 -0.15379 -0.04371 -0.19481 -2.21029 D45 -0.01314 -0.00005 -0.15521 -0.04342 -0.19692 -0.21006 D46 -2.05024 0.00018 0.00206 0.00162 0.00355 -2.04670 D47 2.00472 0.00019 -0.00303 0.00289 -0.00359 2.00113 D48 -0.01359 -0.00001 -0.00036 0.00122 0.00167 -0.01192 D49 -2.24388 -0.00008 -0.03571 -0.00312 -0.03591 -2.27978 D50 2.04576 -0.00004 -0.00064 -0.00127 -0.00169 2.04407 D51 -0.02413 -0.00004 -0.03204 -0.00376 -0.03146 -0.05559 D52 -2.01767 0.00000 0.00303 -0.00191 0.00275 -2.01492 D53 2.00522 -0.00001 -0.03427 -0.00311 -0.03510 1.97012 D54 0.01167 0.00002 0.00081 -0.00126 -0.00088 0.01079 D55 -0.00020 -0.00003 0.00129 -0.00109 0.00004 -0.00016 D56 3.14092 -0.00003 0.00123 -0.00061 0.00053 3.14144 D57 3.13869 0.00001 0.00086 -0.00055 0.00091 3.13960 D58 -0.00338 0.00001 0.00080 -0.00007 0.00140 -0.00198 D59 0.01075 0.00000 -0.00026 -0.00074 -0.00191 0.00883 D60 -3.13287 0.00003 -0.00058 -0.00033 -0.00126 -3.13413 D61 -1.96220 0.00012 0.00353 0.00235 0.00650 -1.95570 D62 -0.00545 -0.00002 -0.00100 0.00085 -0.00027 -0.00572 D63 1.17904 0.00013 0.00349 0.00270 0.00686 1.18590 D64 3.13579 -0.00002 -0.00104 0.00120 0.00009 3.13588 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.203034 0.001800 NO RMS Displacement 0.045367 0.001200 NO Predicted change in Energy=-1.516063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086988 0.829692 -0.894372 2 6 0 0.506124 -0.280926 -1.651975 3 6 0 -0.774194 -0.639543 -1.468300 4 6 0 -1.658022 0.048610 -0.468808 5 6 0 -1.180283 1.460606 -0.083690 6 6 0 0.308462 1.632471 -0.151523 7 1 0 2.163431 0.964603 -0.964120 8 1 0 1.157025 -0.789698 -2.359021 9 1 0 -1.231095 -1.463379 -2.010731 10 1 0 -2.695725 0.105262 -0.851317 11 1 0 -1.644621 2.208704 -0.762860 12 1 0 0.709689 2.467278 0.417536 13 1 0 -1.551873 1.712794 0.936294 14 1 0 -1.698311 -0.590791 0.448491 15 6 0 -2.279756 -0.342994 3.004291 16 6 0 -0.646206 0.401856 4.422163 17 6 0 -1.234268 1.490608 3.893575 18 1 0 -3.248374 -0.680093 3.392358 19 1 0 0.145422 0.205432 5.113013 20 1 0 -1.123355 2.549742 3.972783 21 1 0 -2.002842 -0.675978 1.985177 22 8 0 -1.238517 -0.769876 3.929963 23 8 0 -2.259724 1.116124 3.008668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464526 0.000000 3 C 2.439681 1.342221 0.000000 4 C 2.885528 2.488375 1.501230 0.000000 5 C 2.489131 2.887286 2.548074 1.539572 0.000000 6 C 1.342528 2.439573 2.840440 2.544867 1.500167 7 H 1.087105 2.184297 3.384838 3.960793 3.493079 8 H 2.184611 1.087398 2.132027 3.492872 3.962828 9 H 3.446439 2.131861 1.087058 2.201342 3.502250 10 H 3.851697 3.322956 2.151206 1.107407 2.173194 11 H 3.062785 3.408003 3.060686 2.180057 1.111995 12 H 2.131935 3.446294 3.925637 3.498802 2.199230 13 H 3.330884 3.861270 3.452585 2.180616 1.114470 14 H 3.402785 3.060639 2.128487 1.118881 2.181696 15 C 5.282966 5.426398 4.728501 3.549975 3.741315 16 C 5.608257 6.220066 5.983181 5.007011 4.659281 17 C 5.361854 6.076218 5.787825 4.614035 3.977744 18 H 6.280992 6.300864 5.454283 4.238966 4.576297 19 H 6.112686 6.792034 6.698758 5.868027 5.508056 20 H 5.615459 6.504290 6.316552 5.125355 4.200527 21 H 4.483960 4.436199 3.665707 2.581855 3.085742 22 O 5.589347 5.868636 5.419763 4.493895 4.592151 23 O 5.149392 5.596719 5.033131 3.687068 3.293408 6 7 8 9 10 6 C 0.000000 7 H 2.132433 0.000000 8 H 3.385263 2.456862 0.000000 9 H 3.925708 4.302709 2.505648 0.000000 10 H 3.441979 4.935848 4.232943 2.439266 0.000000 11 H 2.126102 4.011178 4.403108 3.900305 2.353107 12 H 1.087067 2.506068 4.303170 5.011307 4.334277 13 H 2.156535 4.239676 4.945674 4.344644 2.662350 14 H 3.054513 4.396337 4.009318 2.650938 1.780119 15 C 4.534368 6.099181 6.385618 5.244559 3.903802 16 C 4.831605 6.101049 7.117296 6.723342 5.665518 17 C 4.331623 5.951323 7.071989 6.602037 5.154517 18 H 5.527941 7.139437 7.245544 5.820337 4.350974 19 H 5.456956 6.448275 7.605585 7.444963 6.607222 20 H 4.461097 6.139108 7.512904 7.205497 5.632030 21 H 3.903403 5.361688 5.373058 4.145224 3.022602 22 O 4.982263 6.207554 6.729810 5.981041 5.074442 23 O 4.104753 5.947294 6.642169 5.736399 4.013903 11 12 13 14 15 11 H 0.000000 12 H 2.646312 0.000000 13 H 1.772471 2.439881 0.000000 14 H 3.050807 3.892456 2.359215 0.000000 15 C 4.594125 4.850331 3.005443 2.632792 0.000000 16 C 5.580860 4.705471 3.832763 4.228753 2.287718 17 C 4.729317 4.100695 2.982575 4.051687 2.290409 18 H 5.308767 5.867007 3.825738 3.328216 1.096564 19 H 6.460901 5.242314 4.753729 5.078493 3.260211 20 H 4.776435 4.000829 3.178738 4.755434 3.262386 21 H 4.000178 4.437949 2.647595 1.568885 1.107318 22 O 5.573100 5.158665 3.901781 3.516267 1.457147 23 O 3.974482 4.166173 2.269758 3.127818 1.459262 16 17 18 19 20 16 C 0.000000 17 C 1.345587 0.000000 18 H 3.000399 3.003296 0.000000 19 H 1.068893 2.245496 3.906746 0.000000 20 H 2.245669 1.067867 3.909531 2.899261 0.000000 21 H 2.990166 2.987773 1.879235 3.895547 3.889646 22 O 1.402159 2.260781 2.082452 2.065459 3.321891 23 O 2.260883 1.405297 2.085914 3.323005 2.067877 21 22 23 21 H 0.000000 22 O 2.091698 0.000000 23 O 2.079700 2.334233 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.633912 -1.224232 -0.618036 2 6 0 3.213886 0.098853 -0.858687 3 6 0 2.683698 1.192722 -0.289553 4 6 0 1.466875 1.123600 0.586947 5 6 0 1.211235 -0.270506 1.188112 6 6 0 1.691314 -1.397479 0.322111 7 1 0 3.000753 -2.042664 -1.232359 8 1 0 4.082182 0.145647 -1.511607 9 1 0 3.087856 2.188269 -0.454592 10 1 0 1.542258 1.866366 1.404850 11 1 0 1.722336 -0.350730 2.172425 12 1 0 1.245835 -2.367697 0.526899 13 1 0 0.124521 -0.387104 1.406060 14 1 0 0.584201 1.427496 -0.029843 15 6 0 -2.035345 1.166497 0.008208 16 6 0 -2.948725 -0.744613 -0.856112 17 6 0 -2.621654 -1.008558 0.422153 18 1 0 -2.674617 1.993160 0.340490 19 1 0 -3.387069 -1.279010 -1.671468 20 1 0 -2.681545 -1.845197 1.083053 21 1 0 -0.974869 1.404609 -0.203557 22 8 0 -2.625828 0.579031 -1.187404 23 8 0 -2.054548 0.124612 1.029753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101395 0.5266515 0.5041690 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1930997196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011186 0.000299 0.001768 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589324361445E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9984 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 -0.000099805 0.000065807 0.000000461 2 6 -0.000012883 0.000045602 0.000210399 3 6 0.000120422 0.000030097 -0.000150074 4 6 0.000124512 -0.000212941 -0.000440479 5 6 -0.000537100 0.000872298 0.000346336 6 6 0.000085306 -0.000215827 -0.000048913 7 1 -0.000036819 -0.000049227 0.000039288 8 1 -0.000005634 0.000057418 -0.000003185 9 1 0.000040949 0.000137302 -0.000029701 10 1 -0.000054096 -0.000175996 0.000148316 11 1 0.000120280 -0.000049840 0.000031437 12 1 0.000095600 0.000022397 -0.000002630 13 1 0.000399100 -0.000708914 -0.000694286 14 1 -0.000364695 0.000135670 0.000407043 15 6 0.000092412 0.000488034 -0.000004471 16 6 -0.000046070 0.000286228 0.000131776 17 6 -0.000204166 -0.000303552 -0.000195302 18 1 -0.000066164 -0.000046207 -0.000155186 19 1 0.000001117 -0.000027292 -0.000087132 20 1 -0.000062924 -0.000011574 0.000084839 21 1 0.000013821 -0.001013605 -0.000451996 22 8 -0.000052034 0.000260775 -0.000034029 23 8 0.000448872 0.000413347 0.000897490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013605 RMS 0.000299895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685961 RMS 0.000156981 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -3.26D-05 DEPred=-1.52D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 5.0454D+00 1.6925D+00 Trust test= 2.15D+00 RLast= 5.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00014 0.00075 0.00196 0.00363 0.00811 Eigenvalues --- 0.01185 0.01415 0.01640 0.01929 0.02024 Eigenvalues --- 0.02205 0.02351 0.02376 0.02729 0.02828 Eigenvalues --- 0.03639 0.04013 0.04490 0.04846 0.05198 Eigenvalues --- 0.06504 0.06845 0.07290 0.07469 0.08424 Eigenvalues --- 0.08657 0.09306 0.10570 0.13415 0.15225 Eigenvalues --- 0.16000 0.16004 0.16020 0.16048 0.16106 Eigenvalues --- 0.17272 0.19288 0.20484 0.21979 0.22103 Eigenvalues --- 0.27758 0.30350 0.31693 0.33187 0.33402 Eigenvalues --- 0.33785 0.34065 0.34251 0.34560 0.34974 Eigenvalues --- 0.35058 0.35099 0.35375 0.36179 0.36195 Eigenvalues --- 0.38641 0.39130 0.40190 0.44738 0.47683 Eigenvalues --- 0.54287 0.56898 0.63278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.11912401D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91720 1.14577 -1.84134 1.98244 -1.20408 Iteration 1 RMS(Cart)= 0.01298127 RMS(Int)= 0.00045293 Iteration 2 RMS(Cart)= 0.00044093 RMS(Int)= 0.00035704 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00035704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76755 -0.00018 -0.00013 -0.00037 -0.00035 2.76720 R2 2.53701 -0.00025 -0.00015 -0.00019 -0.00025 2.53676 R3 2.05433 -0.00005 0.00001 -0.00005 -0.00005 2.05428 R4 2.53643 -0.00007 -0.00021 0.00006 -0.00009 2.53634 R5 2.05488 -0.00003 0.00004 -0.00003 0.00001 2.05489 R6 2.83691 0.00007 -0.00005 0.00027 0.00013 2.83704 R7 2.05424 -0.00011 0.00002 -0.00014 -0.00012 2.05412 R8 2.90937 0.00029 -0.00037 0.00108 0.00053 2.90990 R9 2.09270 -0.00001 -0.00022 0.00013 -0.00009 2.09261 R10 2.11438 0.00034 0.00000 0.00077 0.00043 2.11481 R11 2.83491 0.00006 -0.00044 0.00022 -0.00028 2.83462 R12 2.10137 -0.00010 -0.00024 -0.00015 -0.00039 2.10097 R13 2.10604 -0.00069 -0.00025 -0.00079 -0.00077 2.10528 R14 2.05426 0.00005 0.00004 0.00013 0.00017 2.05443 R15 4.28922 0.00014 0.00738 0.00557 0.01328 4.30250 R16 2.96476 -0.00004 0.01103 -0.00497 0.00573 2.97049 R17 2.07221 0.00002 0.00006 0.00006 0.00012 2.07233 R18 2.09253 0.00062 0.00000 0.00110 0.00083 2.09335 R19 2.75361 -0.00003 0.00009 -0.00002 -0.00002 2.75359 R20 2.75761 0.00018 0.00068 0.00029 0.00106 2.75867 R21 2.54279 -0.00029 -0.00015 -0.00045 -0.00053 2.54226 R22 2.01991 -0.00005 0.00000 -0.00013 -0.00012 2.01979 R23 2.64970 0.00003 0.00034 0.00007 0.00040 2.65009 R24 2.01798 -0.00001 0.00007 0.00000 0.00007 2.01805 R25 2.65563 -0.00037 0.00012 -0.00055 -0.00037 2.65526 A1 2.10563 0.00002 -0.00005 0.00003 0.00008 2.10570 A2 2.04166 -0.00002 -0.00002 -0.00005 -0.00012 2.04154 A3 2.13590 0.00000 0.00007 0.00002 0.00004 2.13594 A4 2.10616 0.00010 0.00003 0.00021 0.00023 2.10640 A5 2.04178 -0.00008 -0.00007 -0.00025 -0.00031 2.04147 A6 2.13524 -0.00002 0.00004 0.00003 0.00007 2.13532 A7 2.12965 -0.00001 0.00033 0.00011 0.00018 2.12983 A8 2.13545 -0.00003 0.00007 -0.00016 0.00003 2.13549 A9 2.01769 0.00003 -0.00043 0.00009 -0.00020 2.01748 A10 1.98697 -0.00016 0.00040 -0.00046 0.00028 1.98725 A11 1.92321 0.00006 -0.00065 0.00074 0.00002 1.92323 A12 1.88081 0.00020 -0.00012 0.00083 0.00079 1.88160 A13 1.90737 0.00010 -0.00046 0.00079 0.00028 1.90766 A14 1.90732 -0.00012 0.00048 -0.00074 -0.00116 1.90616 A15 1.85321 -0.00009 0.00037 -0.00125 -0.00026 1.85295 A16 1.98417 -0.00002 0.00073 -0.00013 0.00048 1.98466 A17 1.91203 0.00006 0.00004 0.00091 0.00117 1.91320 A18 1.91029 -0.00004 -0.00071 -0.00047 -0.00191 1.90838 A19 1.88568 -0.00001 0.00033 0.00041 0.00064 1.88632 A20 1.92447 -0.00003 -0.00051 -0.00139 -0.00093 1.92353 A21 1.84162 0.00005 0.00010 0.00077 0.00062 1.84224 A22 2.13175 0.00002 0.00041 0.00022 0.00052 2.13227 A23 2.13509 -0.00010 0.00008 -0.00048 -0.00035 2.13475 A24 2.01594 0.00008 -0.00051 0.00029 -0.00017 2.01578 A25 2.64692 0.00054 0.00283 -0.00189 0.00132 2.64825 A26 2.56998 0.00003 0.00432 0.01077 0.01446 2.58444 A27 2.04222 -0.00025 0.00088 -0.00192 -0.00034 2.04188 A28 1.89265 0.00010 0.00017 -0.00013 0.00009 1.89274 A29 1.89489 -0.00001 -0.00124 -0.00032 -0.00172 1.89317 A30 1.89428 0.00005 -0.00129 0.00123 -0.00075 1.89353 A31 1.87550 0.00045 0.00158 0.00217 0.00354 1.87904 A32 1.85585 -0.00037 -0.00019 -0.00097 -0.00089 1.85496 A33 2.38365 0.00007 0.00102 0.00018 0.00118 2.38483 A34 1.93227 -0.00008 -0.00027 -0.00012 -0.00035 1.93192 A35 1.96727 0.00000 -0.00075 -0.00006 -0.00083 1.96644 A36 2.38617 -0.00003 -0.00003 -0.00005 -0.00014 2.38603 A37 1.92906 0.00004 0.00038 -0.00019 0.00030 1.92936 A38 1.96795 -0.00001 -0.00035 0.00025 -0.00016 1.96779 A39 2.77532 -0.00054 -0.00230 -0.00774 -0.01013 2.76520 A40 1.85463 0.00018 0.00027 0.00055 0.00066 1.85529 A41 1.83837 -0.00030 -0.00248 -0.00146 -0.00388 1.83449 A42 1.85179 0.00016 -0.00103 -0.00242 -0.00270 1.84909 A43 1.85288 0.00022 -0.00018 0.00077 0.00031 1.85319 D1 -0.17141 -0.00005 0.00014 0.00124 0.00140 -0.17001 D2 2.96975 -0.00004 0.00197 -0.00174 0.00039 2.97014 D3 2.96847 -0.00005 0.00243 -0.00083 0.00148 2.96996 D4 -0.17354 -0.00004 0.00426 -0.00381 0.00047 -0.17307 D5 -0.02653 -0.00001 0.00174 -0.00044 0.00112 -0.02541 D6 -3.13631 0.00001 0.00265 -0.00180 0.00067 -3.13564 D7 3.11686 0.00000 -0.00067 0.00175 0.00103 3.11789 D8 0.00708 0.00001 0.00024 0.00038 0.00059 0.00767 D9 -0.02402 -0.00001 0.00030 -0.00164 -0.00110 -0.02512 D10 -3.13429 0.00002 0.00166 -0.00323 -0.00134 -3.13563 D11 3.11802 -0.00002 -0.00163 0.00150 -0.00004 3.11798 D12 0.00775 0.00001 -0.00027 -0.00009 -0.00028 0.00748 D13 0.37657 0.00003 -0.00238 0.00103 -0.00157 0.37500 D14 2.52647 0.00010 -0.00319 0.00230 -0.00099 2.52548 D15 -1.74188 0.00014 -0.00316 0.00167 -0.00085 -1.74272 D16 -2.79437 0.00001 -0.00364 0.00252 -0.00134 -2.79571 D17 -0.64447 0.00008 -0.00445 0.00379 -0.00076 -0.64523 D18 1.37037 0.00012 -0.00442 0.00316 -0.00062 1.36975 D19 -0.52633 -0.00005 0.00383 -0.00009 0.00377 -0.52257 D20 1.58507 -0.00004 0.00477 0.00101 0.00577 1.59084 D21 -2.68671 0.00004 0.00451 0.00218 0.00609 -2.68061 D22 -2.68484 -0.00009 0.00474 -0.00133 0.00333 -2.68151 D23 -0.57344 -0.00008 0.00569 -0.00023 0.00533 -0.56811 D24 1.43797 0.00000 0.00543 0.00094 0.00566 1.44363 D25 1.57731 0.00002 0.00428 0.00014 0.00413 1.58144 D26 -2.59447 0.00003 0.00523 0.00124 0.00613 -2.58835 D27 -0.58306 0.00011 0.00497 0.00241 0.00645 -0.57661 D28 2.79709 -0.00019 -0.01491 -0.03603 -0.05172 2.74537 D29 0.62974 -0.00005 -0.01562 -0.03554 -0.05184 0.57790 D30 -1.42562 -0.00006 -0.01553 -0.03540 -0.05144 -1.47706 D31 0.37836 0.00007 -0.00366 -0.00005 -0.00364 0.37472 D32 -2.79301 0.00005 -0.00451 0.00122 -0.00323 -2.79624 D33 -1.74774 0.00001 -0.00442 -0.00142 -0.00591 -1.75365 D34 1.36407 0.00000 -0.00527 -0.00015 -0.00550 1.35858 D35 2.53101 -0.00002 -0.00445 -0.00183 -0.00650 2.52451 D36 -0.64036 -0.00004 -0.00530 -0.00056 -0.00609 -0.64645 D37 0.45265 -0.00004 0.01104 0.00145 0.01216 0.46481 D38 -1.74243 0.00004 0.01096 0.00292 0.01354 -1.72889 D39 2.50864 0.00004 0.01078 0.00270 0.01291 2.52156 D40 -0.05598 -0.00002 -0.01064 0.01602 0.00555 -0.05043 D41 1.90412 0.00016 -0.01257 0.01526 0.00315 1.90727 D42 -0.04488 -0.00002 0.01424 0.08150 0.09605 0.05116 D43 1.92526 0.00009 -0.00043 -0.03712 -0.03689 1.88837 D44 -2.21029 0.00009 -0.00060 -0.03768 -0.03764 -2.24793 D45 -0.21006 -0.00008 -0.00066 -0.03709 -0.03723 -0.24729 D46 -2.04670 0.00008 0.00155 0.00343 0.00505 -2.04165 D47 2.00113 0.00029 0.00119 0.00509 0.00593 2.00705 D48 -0.01192 -0.00007 0.00009 0.00248 0.00263 -0.00928 D49 -2.27978 0.00013 -0.00278 -0.00658 -0.00850 -2.28828 D50 2.04407 -0.00001 -0.00043 -0.00357 -0.00395 2.04012 D51 -0.05559 0.00012 -0.00145 -0.00774 -0.00769 -0.06328 D52 -2.01492 -0.00003 0.00091 -0.00473 -0.00315 -2.01807 D53 1.97012 0.00021 -0.00227 -0.00576 -0.00729 1.96283 D54 0.01079 0.00006 0.00009 -0.00276 -0.00275 0.00805 D55 -0.00016 -0.00003 -0.00033 -0.00145 -0.00182 -0.00197 D56 3.14144 -0.00002 0.00013 -0.00113 -0.00100 3.14044 D57 3.13960 -0.00002 -0.00014 -0.00081 -0.00102 3.13859 D58 -0.00198 -0.00001 0.00032 -0.00049 -0.00020 -0.00219 D59 0.00883 0.00005 -0.00025 -0.00129 -0.00156 0.00727 D60 -3.13413 0.00006 -0.00009 -0.00082 -0.00096 -3.13509 D61 -1.95570 0.00014 0.00313 0.00440 0.00726 -1.94843 D62 -0.00572 -0.00004 -0.00025 0.00206 0.00188 -0.00384 D63 1.18590 0.00015 0.00347 0.00464 0.00787 1.19376 D64 3.13588 -0.00003 0.00009 0.00230 0.00248 3.13836 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.043060 0.001800 NO RMS Displacement 0.012829 0.001200 NO Predicted change in Energy=-1.266520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086852 0.820067 -0.883199 2 6 0 0.504569 -0.286530 -1.645223 3 6 0 -0.779477 -0.636681 -1.471872 4 6 0 -1.666621 0.056269 -0.478549 5 6 0 -1.181672 1.464089 -0.086102 6 6 0 0.308280 1.627159 -0.145326 7 1 0 2.164515 0.948456 -0.945654 8 1 0 1.157569 -0.798933 -2.347705 9 1 0 -1.237758 -1.456667 -2.018825 10 1 0 -2.700623 0.121109 -0.869548 11 1 0 -1.638475 2.218458 -0.763103 12 1 0 0.711012 2.459601 0.426301 13 1 0 -1.555786 1.712337 0.933481 14 1 0 -1.719620 -0.583805 0.437912 15 6 0 -2.267728 -0.350622 3.003460 16 6 0 -0.638804 0.411919 4.418414 17 6 0 -1.242649 1.494124 3.894917 18 1 0 -3.230610 -0.698349 3.396574 19 1 0 0.157309 0.222714 5.106016 20 1 0 -1.146141 2.554415 3.977920 21 1 0 -1.992195 -0.681800 1.982910 22 8 0 -1.216973 -0.766002 3.923580 23 8 0 -2.264999 1.109178 3.011215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464341 0.000000 3 C 2.439638 1.342173 0.000000 4 C 2.885957 2.488515 1.501298 0.000000 5 C 2.489242 2.887721 2.548598 1.539854 0.000000 6 C 1.342396 2.439350 2.840406 2.545382 1.500018 7 H 1.087080 2.184035 3.384768 3.961287 3.493090 8 H 2.184248 1.087404 2.132031 3.493016 3.963352 9 H 3.446299 2.131783 1.086994 2.201215 3.502767 10 H 3.851454 3.322814 2.151242 1.107359 2.173614 11 H 3.065506 3.412585 3.064645 2.181015 1.111788 12 H 2.131693 3.446022 3.925758 3.499700 2.199057 13 H 3.328665 3.858788 3.450545 2.179145 1.114064 14 H 3.404772 3.061835 2.129305 1.119108 2.181249 15 C 5.265913 5.412946 4.724967 3.556863 3.744074 16 C 5.590310 6.209897 5.984548 5.016287 4.657513 17 C 5.358294 6.075907 5.792865 4.623244 3.981599 18 H 6.265981 6.288153 5.451020 4.246420 4.582938 19 H 6.090285 6.779317 6.699607 5.877226 5.503814 20 H 5.623584 6.512722 6.325960 5.135343 4.207891 21 H 4.466622 4.421924 3.661726 2.590275 3.089110 22 O 5.561326 5.848518 5.414705 4.500783 4.588257 23 O 5.146353 5.594722 5.035163 3.693931 3.300444 6 7 8 9 10 6 C 0.000000 7 H 2.132316 0.000000 8 H 3.384920 2.456228 0.000000 9 H 3.925584 4.302531 2.505667 0.000000 10 H 3.441828 4.935572 4.232856 2.439301 0.000000 11 H 2.126297 4.013598 4.408341 3.904350 2.353373 12 H 1.087157 2.505692 4.302623 5.011337 4.334400 13 H 2.155417 4.237370 4.943172 4.342791 2.663376 14 H 3.056289 4.398703 4.010506 2.651346 1.780090 15 C 4.523526 6.076832 6.369349 5.244761 3.925572 16 C 4.816793 6.076158 7.104469 6.729665 5.683151 17 C 4.329739 5.944548 7.070324 6.609050 5.168267 18 H 5.520579 7.118588 7.229313 5.820056 4.376322 19 H 5.438001 6.417031 7.589613 7.451838 6.624610 20 H 4.469486 6.146636 7.521007 7.215131 5.642281 21 H 3.892668 5.339706 5.356207 4.145296 3.046810 22 O 4.960808 6.171164 6.705859 5.982443 5.095317 23 O 4.105340 5.941653 6.638741 5.739345 4.028197 11 12 13 14 15 11 H 0.000000 12 H 2.644413 0.000000 13 H 1.772398 2.440084 0.000000 14 H 3.049868 3.894923 2.354718 0.000000 15 C 4.602513 4.838595 3.007902 2.633787 0.000000 16 C 5.577727 4.685293 3.831018 4.243115 2.288440 17 C 4.730591 4.096369 2.985929 4.061549 2.290977 18 H 5.324056 5.859314 3.831875 3.324138 1.096628 19 H 6.454021 5.216319 4.750128 5.095541 3.260408 20 H 4.778343 4.008991 3.185202 4.765392 3.262939 21 H 4.009639 4.427049 2.650216 1.571916 1.107754 22 O 5.572223 5.133479 3.898416 3.526433 1.457137 23 O 3.983530 4.166781 2.276787 3.128182 1.459824 16 17 18 19 20 16 C 0.000000 17 C 1.345305 0.000000 18 H 2.999051 3.001212 0.000000 19 H 1.068827 2.245690 3.904938 0.000000 20 H 2.245376 1.067904 3.906846 2.899726 0.000000 21 H 2.993253 2.992029 1.879466 3.897730 3.894735 22 O 1.402369 2.260454 2.082557 2.065034 3.321617 23 O 2.260728 1.405103 2.085201 3.322888 2.067624 21 22 23 21 H 0.000000 22 O 2.091472 0.000000 23 O 2.083131 2.333896 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.619265 -1.233587 -0.613053 2 6 0 3.206705 0.084010 -0.864341 3 6 0 2.688594 1.184492 -0.296953 4 6 0 1.476831 1.129039 0.587609 5 6 0 1.212477 -0.260815 1.195534 6 6 0 1.681226 -1.395365 0.333487 7 1 0 2.976982 -2.057748 -1.225050 8 1 0 4.071147 0.121034 -1.522988 9 1 0 3.099424 2.176054 -0.468942 10 1 0 1.563691 1.874272 1.402057 11 1 0 1.723628 -0.341184 2.179576 12 1 0 1.231050 -2.361776 0.546328 13 1 0 0.125261 -0.367234 1.414108 14 1 0 0.592078 1.437784 -0.024185 15 6 0 -2.028045 1.169946 -0.016914 16 6 0 -2.945954 -0.756899 -0.842547 17 6 0 -2.628336 -0.992557 0.443311 18 1 0 -2.667917 2.004658 0.293592 19 1 0 -3.381871 -1.306885 -1.648700 20 1 0 -2.698036 -1.812921 1.123431 21 1 0 -0.966006 1.402554 -0.229251 22 8 0 -2.612848 0.556934 -1.202439 23 8 0 -2.057904 0.150791 1.027842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051047 0.5273836 0.5054940 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.2105879157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006398 0.000071 0.001145 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589514020310E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9984 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 0.000004142 0.000028870 0.000000949 2 6 -0.000027222 0.000006991 0.000089098 3 6 0.000015766 0.000046963 -0.000029103 4 6 0.000214674 -0.000172771 -0.000352148 5 6 -0.000569210 0.000621012 0.000369964 6 6 0.000120560 -0.000085201 0.000002274 7 1 -0.000008733 -0.000027220 0.000034619 8 1 -0.000013561 0.000024140 -0.000011371 9 1 0.000035701 0.000097469 -0.000038150 10 1 -0.000054471 -0.000159585 0.000143949 11 1 0.000097971 -0.000081075 -0.000031701 12 1 0.000075713 0.000013447 0.000000503 13 1 0.000287419 -0.000522184 -0.000481886 14 1 -0.000308676 0.000133080 0.000250057 15 6 0.000230856 0.000679735 0.000103056 16 6 -0.000040102 -0.000128487 0.000124835 17 6 -0.000260351 -0.000031990 -0.000258060 18 1 -0.000063577 -0.000122363 -0.000198019 19 1 0.000024614 0.000025300 -0.000053396 20 1 -0.000043502 -0.000002462 0.000054640 21 1 -0.000065601 -0.000587616 -0.000271593 22 8 -0.000030328 0.000193968 0.000001190 23 8 0.000377919 0.000049979 0.000550293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679735 RMS 0.000228539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529740 RMS 0.000102790 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.90D-05 DEPred=-1.27D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D+00 4.5862D-01 Trust test= 1.50D+00 RLast= 1.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00015 0.00075 0.00195 0.00338 0.00764 Eigenvalues --- 0.01122 0.01381 0.01640 0.01936 0.02023 Eigenvalues --- 0.02192 0.02325 0.02351 0.02729 0.02784 Eigenvalues --- 0.03475 0.03875 0.04232 0.04809 0.05114 Eigenvalues --- 0.06016 0.06593 0.07287 0.07549 0.08265 Eigenvalues --- 0.08790 0.08910 0.10260 0.13377 0.15260 Eigenvalues --- 0.16000 0.16002 0.16010 0.16029 0.16063 Eigenvalues --- 0.17233 0.17804 0.20462 0.21910 0.22103 Eigenvalues --- 0.27336 0.30233 0.30884 0.31743 0.33269 Eigenvalues --- 0.33705 0.33800 0.34125 0.34505 0.34968 Eigenvalues --- 0.34992 0.35099 0.35237 0.36178 0.36190 Eigenvalues --- 0.38873 0.39684 0.40326 0.44658 0.47376 Eigenvalues --- 0.54262 0.57285 0.63381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.79347997D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53263 -1.40339 -1.81521 2.02615 -0.34018 Iteration 1 RMS(Cart)= 0.01285423 RMS(Int)= 0.00114989 Iteration 2 RMS(Cart)= 0.00024414 RMS(Int)= 0.00113987 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00113987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76720 -0.00005 -0.00043 0.00029 -0.00056 2.76664 R2 2.53676 -0.00009 -0.00020 0.00014 -0.00032 2.53644 R3 2.05428 -0.00001 -0.00009 0.00007 -0.00002 2.05427 R4 2.53634 -0.00003 0.00014 -0.00019 -0.00020 2.53614 R5 2.05489 -0.00001 0.00000 0.00000 0.00000 2.05490 R6 2.83704 -0.00002 -0.00023 -0.00019 -0.00017 2.83687 R7 2.05412 -0.00007 -0.00032 -0.00008 -0.00040 2.05372 R8 2.90990 0.00016 0.00104 0.00017 0.00102 2.91092 R9 2.09261 -0.00001 0.00018 -0.00048 -0.00030 2.09230 R10 2.11481 0.00013 0.00083 0.00033 0.00183 2.11664 R11 2.83462 0.00016 -0.00027 0.00110 0.00097 2.83559 R12 2.10097 -0.00008 -0.00049 -0.00042 -0.00091 2.10007 R13 2.10528 -0.00053 -0.00121 -0.00056 -0.00292 2.10236 R14 2.05443 0.00004 0.00032 -0.00003 0.00029 2.05472 R15 4.30250 0.00005 -0.00053 -0.00095 -0.00244 4.30007 R16 2.97049 -0.00007 0.00606 -0.00783 -0.00070 2.96979 R17 2.07233 0.00002 0.00025 0.00012 0.00036 2.07269 R18 2.09335 0.00031 0.00176 -0.00022 0.00271 2.09607 R19 2.75359 -0.00003 -0.00026 -0.00004 -0.00003 2.75356 R20 2.75867 -0.00011 0.00081 -0.00097 0.00061 2.75928 R21 2.54226 0.00000 -0.00045 0.00053 -0.00031 2.54194 R22 2.01979 -0.00002 -0.00023 0.00006 -0.00017 2.01962 R23 2.65009 -0.00010 0.00011 -0.00004 -0.00015 2.64994 R24 2.01805 0.00000 -0.00004 0.00019 0.00015 2.01820 R25 2.65526 -0.00033 -0.00075 -0.00042 -0.00123 2.65403 A1 2.10570 -0.00001 0.00019 -0.00042 -0.00058 2.10512 A2 2.04154 0.00001 -0.00013 0.00025 0.00029 2.04183 A3 2.13594 0.00001 -0.00006 0.00017 0.00029 2.13623 A4 2.10640 0.00007 0.00031 -0.00015 0.00014 2.10653 A5 2.04147 -0.00004 -0.00037 0.00023 -0.00013 2.04134 A6 2.13532 -0.00003 0.00006 -0.00008 -0.00001 2.13531 A7 2.12983 0.00002 -0.00031 -0.00005 0.00031 2.13014 A8 2.13549 -0.00005 -0.00009 -0.00003 -0.00044 2.13504 A9 2.01748 0.00003 0.00044 0.00006 0.00015 2.01763 A10 1.98725 -0.00008 0.00057 -0.00080 -0.00125 1.98599 A11 1.92323 0.00003 0.00046 0.00023 0.00088 1.92411 A12 1.88160 0.00016 0.00243 0.00105 0.00330 1.88490 A13 1.90766 0.00008 0.00111 0.00054 0.00186 1.90952 A14 1.90616 -0.00011 -0.00344 -0.00029 -0.00127 1.90489 A15 1.85295 -0.00008 -0.00129 -0.00075 -0.00375 1.84920 A16 1.98466 -0.00001 -0.00019 -0.00080 -0.00055 1.98411 A17 1.91320 0.00001 0.00255 -0.00077 0.00109 1.91429 A18 1.90838 -0.00003 -0.00286 -0.00031 -0.00132 1.90706 A19 1.88632 0.00000 0.00086 0.00033 0.00145 1.88776 A20 1.92353 -0.00002 -0.00097 -0.00072 -0.00430 1.91923 A21 1.84224 0.00006 0.00078 0.00253 0.00404 1.84627 A22 2.13227 -0.00001 0.00049 -0.00020 0.00049 2.13276 A23 2.13475 -0.00006 -0.00098 0.00020 -0.00089 2.13386 A24 2.01578 0.00007 0.00052 -0.00001 0.00042 2.01620 A25 2.64825 0.00036 0.00850 -0.00225 0.00626 2.65450 A26 2.58444 0.00001 0.00088 0.00238 0.00708 2.59153 A27 2.04188 -0.00025 -0.00318 -0.00173 -0.00743 2.03445 A28 1.89274 0.00005 0.00028 0.00007 0.00043 1.89317 A29 1.89317 0.00004 -0.00094 0.00015 -0.00094 1.89223 A30 1.89353 0.00004 0.00007 0.00065 0.00149 1.89502 A31 1.87904 0.00026 0.00514 0.00031 0.00836 1.88740 A32 1.85496 -0.00015 -0.00126 0.00078 -0.00148 1.85349 A33 2.38483 0.00001 0.00009 0.00070 0.00086 2.38569 A34 1.93192 -0.00007 -0.00043 -0.00013 -0.00070 1.93122 A35 1.96644 0.00006 0.00034 -0.00057 -0.00016 1.96628 A36 2.38603 0.00000 -0.00039 0.00014 -0.00026 2.38577 A37 1.92936 -0.00001 0.00004 0.00017 0.00022 1.92958 A38 1.96779 0.00001 0.00036 -0.00031 0.00004 1.96783 A39 2.76520 -0.00026 -0.01018 -0.00246 -0.00884 2.75636 A40 1.85529 0.00007 0.00095 -0.00052 0.00112 1.85641 A41 1.83449 -0.00020 -0.00918 -0.00049 -0.00795 1.82654 A42 1.84909 0.00012 0.01173 -0.00014 0.00876 1.85786 A43 1.85319 0.00016 0.00076 -0.00029 0.00087 1.85407 D1 -0.17001 -0.00004 0.00159 -0.00407 -0.00249 -0.17251 D2 2.97014 -0.00003 -0.00178 -0.00174 -0.00393 2.96621 D3 2.96996 -0.00004 0.00033 -0.00140 -0.00073 2.96923 D4 -0.17307 -0.00002 -0.00304 0.00094 -0.00216 -0.17524 D5 -0.02541 0.00000 0.00052 0.00294 0.00399 -0.02143 D6 -3.13564 0.00001 -0.00078 0.00324 0.00296 -3.13268 D7 3.11789 0.00000 0.00185 0.00012 0.00212 3.12001 D8 0.00767 0.00001 0.00055 0.00042 0.00109 0.00876 D9 -0.02512 0.00001 -0.00173 0.00029 -0.00207 -0.02720 D10 -3.13563 0.00002 -0.00355 0.00121 -0.00297 -3.13860 D11 3.11798 -0.00001 0.00183 -0.00217 -0.00056 3.11742 D12 0.00748 0.00001 0.00001 -0.00125 -0.00146 0.00602 D13 0.37500 0.00002 -0.00018 0.00412 0.00452 0.37952 D14 2.52548 0.00009 0.00203 0.00443 0.00673 2.53221 D15 -1.74272 0.00010 0.00209 0.00426 0.00460 -1.73813 D16 -2.79571 0.00001 0.00151 0.00326 0.00535 -2.79036 D17 -0.64523 0.00008 0.00373 0.00357 0.00756 -0.63767 D18 1.36975 0.00009 0.00379 0.00339 0.00542 1.37518 D19 -0.52257 -0.00004 0.00220 -0.00476 -0.00261 -0.52518 D20 1.59084 -0.00004 0.00503 -0.00545 -0.00033 1.59051 D21 -2.68061 0.00002 0.00580 -0.00301 0.00438 -2.67623 D22 -2.68151 -0.00008 0.00036 -0.00491 -0.00429 -2.68580 D23 -0.56811 -0.00009 0.00319 -0.00559 -0.00201 -0.57012 D24 1.44363 -0.00002 0.00395 -0.00316 0.00270 1.44633 D25 1.58144 0.00003 0.00321 -0.00416 -0.00014 1.58130 D26 -2.58835 0.00003 0.00604 -0.00484 0.00215 -2.58620 D27 -0.57661 0.00009 0.00681 -0.00241 0.00686 -0.56975 D28 2.74537 -0.00013 -0.03822 -0.01358 -0.04960 2.69577 D29 0.57790 -0.00006 -0.03832 -0.01309 -0.04937 0.52853 D30 -1.47706 -0.00005 -0.03715 -0.01317 -0.04887 -1.52593 D31 0.37472 0.00004 -0.00251 0.00151 -0.00120 0.37352 D32 -2.79624 0.00003 -0.00132 0.00123 -0.00026 -2.79650 D33 -1.75365 0.00004 -0.00626 0.00278 -0.00327 -1.75692 D34 1.35858 0.00003 -0.00507 0.00250 -0.00233 1.35624 D35 2.52451 -0.00003 -0.00714 -0.00003 -0.00660 2.51791 D36 -0.64645 -0.00004 -0.00595 -0.00031 -0.00566 -0.65211 D37 0.46481 -0.00002 0.02147 -0.00006 0.02259 0.48739 D38 -1.72889 0.00003 0.02441 0.00168 0.02719 -1.70170 D39 2.52156 0.00001 0.02346 0.00025 0.02540 2.54696 D40 -0.05043 -0.00002 -0.02269 0.00980 -0.01328 -0.06371 D41 1.90727 0.00013 -0.02068 0.00921 -0.01210 1.89517 D42 0.05116 -0.00002 0.02764 0.04163 0.06889 0.12006 D43 1.88837 0.00008 0.00530 -0.02356 -0.01941 1.86896 D44 -2.24793 0.00000 0.00342 -0.02419 -0.02300 -2.27093 D45 -0.24729 -0.00002 0.00463 -0.02279 -0.01965 -0.26694 D46 -2.04165 -0.00003 0.00548 0.00114 0.00669 -2.03495 D47 2.00705 0.00022 0.00924 0.00283 0.01471 2.02177 D48 -0.00928 -0.00003 0.00388 0.00176 0.00504 -0.00424 D49 -2.28828 0.00016 0.00440 -0.00101 0.00088 -2.28740 D50 2.04012 0.00004 -0.00520 -0.00052 -0.00591 2.03421 D51 -0.06328 0.00005 0.00325 -0.00286 -0.00342 -0.06670 D52 -2.01807 -0.00006 -0.00634 -0.00237 -0.01021 -2.02828 D53 1.96283 0.00015 0.00519 -0.00157 0.00161 1.96444 D54 0.00805 0.00003 -0.00441 -0.00108 -0.00519 0.00286 D55 -0.00197 -0.00003 -0.00302 -0.00165 -0.00455 -0.00652 D56 3.14044 -0.00002 -0.00207 -0.00082 -0.00282 3.13762 D57 3.13859 -0.00001 -0.00190 0.00036 -0.00199 3.13660 D58 -0.00219 0.00000 -0.00095 0.00119 -0.00026 -0.00245 D59 0.00727 0.00002 -0.00191 -0.00185 -0.00307 0.00420 D60 -3.13509 0.00003 -0.00107 -0.00035 -0.00117 -3.13626 D61 -1.94843 0.00008 0.00806 0.00071 0.00832 -1.94011 D62 -0.00384 -0.00002 0.00339 -0.00002 0.00348 -0.00036 D63 1.19376 0.00009 0.00876 0.00133 0.00961 1.20337 D64 3.13836 -0.00001 0.00410 0.00060 0.00476 -3.14006 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.054182 0.001800 NO RMS Displacement 0.012804 0.001200 NO Predicted change in Energy=-1.256186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084893 0.810092 -0.866075 2 6 0 0.503669 -0.289774 -1.638019 3 6 0 -0.783848 -0.633284 -1.478491 4 6 0 -1.676198 0.058554 -0.489197 5 6 0 -1.188575 1.463946 -0.089316 6 6 0 0.303131 1.619918 -0.134910 7 1 0 2.163873 0.932305 -0.916982 8 1 0 1.160127 -0.802107 -2.337322 9 1 0 -1.241672 -1.446569 -2.035324 10 1 0 -2.707812 0.126028 -0.885569 11 1 0 -1.637007 2.222441 -0.766514 12 1 0 0.705237 2.449403 0.441728 13 1 0 -1.564978 1.707166 0.928950 14 1 0 -1.739782 -0.582636 0.426991 15 6 0 -2.253519 -0.350387 2.998562 16 6 0 -0.629641 0.420845 4.416034 17 6 0 -1.243667 1.499617 3.897745 18 1 0 -3.212839 -0.705263 3.394523 19 1 0 0.168856 0.235060 5.101661 20 1 0 -1.158401 2.560394 3.987588 21 1 0 -1.984517 -0.685392 1.975960 22 8 0 -1.196430 -0.759539 3.914179 23 8 0 -2.260925 1.109684 3.011392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464044 0.000000 3 C 2.439382 1.342068 0.000000 4 C 2.886256 2.488562 1.501209 0.000000 5 C 2.489887 2.887509 2.547938 1.540393 0.000000 6 C 1.342227 2.438540 2.839658 2.545805 1.500531 7 H 1.087071 2.183953 3.384586 3.961386 3.493792 8 H 2.183899 1.087404 2.131931 3.492999 3.962945 9 H 3.445659 2.131253 1.086783 2.201071 3.501552 10 H 3.853950 3.324557 2.151685 1.107199 2.175344 11 H 3.068124 3.413684 3.064304 2.181937 1.111307 12 H 2.131157 3.445152 3.925249 3.500574 2.199922 13 H 3.323954 3.854400 3.447266 2.177484 1.112520 14 H 3.404483 3.063185 2.132426 1.120075 2.181490 15 C 5.237091 5.394778 4.720589 3.558791 3.736428 16 C 5.567029 6.200074 5.990025 5.028701 4.658180 17 C 5.347114 6.074519 5.802122 4.637781 3.987601 18 H 6.238549 6.269891 5.445314 4.245935 4.576051 19 H 6.064954 6.768370 6.705228 5.890083 5.504455 20 H 5.626186 6.521762 6.341757 5.154505 4.221877 21 H 4.442399 4.405499 3.657534 2.593360 3.085213 22 O 5.524402 5.825626 5.409904 4.504351 4.579511 23 O 5.130205 5.587350 5.037732 3.701473 3.299973 6 7 8 9 10 6 C 0.000000 7 H 2.132324 0.000000 8 H 3.383972 2.456228 0.000000 9 H 3.924454 4.302030 2.505029 0.000000 10 H 3.443977 4.938054 4.234380 2.438148 0.000000 11 H 2.127462 4.016687 4.409001 3.902282 2.357063 12 H 1.087311 2.505055 4.301437 5.010473 4.336898 13 H 2.151567 4.232281 4.938743 4.340218 2.664309 14 H 3.056219 4.397707 4.012365 2.656594 1.778230 15 C 4.498578 6.040706 6.350487 5.250281 3.939521 16 C 4.797804 6.042050 7.092721 6.744022 5.701991 17 C 4.320806 5.925772 7.067689 6.624298 5.187539 18 H 5.497764 7.083765 7.210150 5.823940 4.389224 19 H 5.418260 6.378896 7.576068 7.466862 6.643345 20 H 4.473875 6.143531 7.529041 7.234511 5.663432 21 H 3.873443 5.309914 5.339177 4.149893 3.061030 22 O 4.930074 6.123242 6.681051 5.989211 5.109411 23 O 4.090714 5.919664 6.630783 5.748273 4.043957 11 12 13 14 15 11 H 0.000000 12 H 2.645272 0.000000 13 H 1.773498 2.437658 0.000000 14 H 3.050160 3.895073 2.350683 0.000000 15 C 4.601665 4.809413 2.998483 2.632648 0.000000 16 C 5.578470 4.657473 3.832653 4.260498 2.289324 17 C 4.736296 4.079752 2.993336 4.077749 2.291472 18 H 5.326249 5.832858 3.822866 3.315294 1.096821 19 H 6.453395 5.187099 4.752346 5.115082 3.260932 20 H 4.790068 4.007316 3.201338 4.784818 3.263449 21 H 4.012159 4.406311 2.645104 1.571546 1.109191 22 O 5.567334 5.096231 3.889994 3.533696 1.457119 23 O 3.987489 4.146822 2.275498 3.132836 1.460146 16 17 18 19 20 16 C 0.000000 17 C 1.345139 0.000000 18 H 2.997418 2.998727 0.000000 19 H 1.068737 2.245827 3.903126 0.000000 20 H 2.245178 1.067984 3.903454 2.899991 0.000000 21 H 3.002234 3.002729 1.876564 3.905670 3.906947 22 O 1.402290 2.259710 2.083000 2.064788 3.320963 23 O 2.260223 1.404452 2.084936 3.322353 2.067143 21 22 23 21 H 0.000000 22 O 2.093627 0.000000 23 O 2.090650 2.332846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.595469 -1.249364 -0.603290 2 6 0 3.198941 0.057724 -0.869310 3 6 0 2.698691 1.170029 -0.309244 4 6 0 1.489531 1.139643 0.579935 5 6 0 1.212278 -0.240767 1.204763 6 6 0 1.662593 -1.389976 0.351458 7 1 0 2.938248 -2.083674 -1.210046 8 1 0 4.061152 0.077049 -1.531630 9 1 0 3.123792 2.153679 -0.490411 10 1 0 1.586174 1.894700 1.383949 11 1 0 1.725877 -0.316818 2.187328 12 1 0 1.202851 -2.349171 0.576910 13 1 0 0.125385 -0.333097 1.423485 14 1 0 0.603405 1.451321 -0.030152 15 6 0 -2.014332 1.171773 -0.042080 16 6 0 -2.946006 -0.766178 -0.827786 17 6 0 -2.636709 -0.974561 0.464619 18 1 0 -2.651594 2.016248 0.247360 19 1 0 -3.382483 -1.330300 -1.623684 20 1 0 -2.719791 -1.777455 1.163939 21 1 0 -0.951009 1.403403 -0.256549 22 8 0 -2.596711 0.535159 -1.216283 23 8 0 -2.056382 0.175363 1.024422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0024252 0.5288433 0.5074723 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.3186020588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008313 0.000014 0.001925 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589657701213E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9984 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 0.000097482 0.000089434 -0.000073200 2 6 0.000055319 -0.000108499 -0.000037457 3 6 -0.000221558 -0.000082993 0.000150736 4 6 0.000190780 -0.000087888 0.000052159 5 6 0.000062280 -0.000001825 0.000079377 6 6 0.000023755 0.000095299 -0.000026057 7 1 -0.000000984 -0.000024083 0.000041680 8 1 -0.000011292 -0.000000570 -0.000030291 9 1 -0.000025806 -0.000030564 -0.000050078 10 1 -0.000021869 0.000032910 0.000000889 11 1 0.000054047 -0.000037022 -0.000032818 12 1 -0.000047218 -0.000024257 0.000016069 13 1 -0.000285029 -0.000116144 0.000124490 14 1 0.000016462 0.000224314 -0.000235104 15 6 0.000138822 0.000397514 0.000071951 16 6 0.000007438 -0.000293683 0.000043318 17 6 -0.000079664 0.000247117 -0.000080116 18 1 -0.000060196 -0.000043746 -0.000014546 19 1 0.000019122 0.000035608 0.000001224 20 1 -0.000010290 -0.000006741 -0.000010917 21 1 0.000170252 0.000394859 0.000404119 22 8 -0.000058140 -0.000184622 -0.000152092 23 8 -0.000013714 -0.000474418 -0.000243335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474418 RMS 0.000145668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478956 RMS 0.000092168 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -1.44D-05 DEPred=-1.26D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9426D-01 Trust test= 1.14D+00 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00014 0.00074 0.00189 0.00329 0.00777 Eigenvalues --- 0.01133 0.01369 0.01640 0.01935 0.02020 Eigenvalues --- 0.02194 0.02322 0.02349 0.02733 0.02785 Eigenvalues --- 0.03526 0.03903 0.04121 0.04795 0.05097 Eigenvalues --- 0.05997 0.06667 0.07281 0.07584 0.08133 Eigenvalues --- 0.08802 0.08977 0.10256 0.13433 0.15258 Eigenvalues --- 0.16000 0.16003 0.16022 0.16047 0.16091 Eigenvalues --- 0.17235 0.18479 0.20453 0.21958 0.22186 Eigenvalues --- 0.27539 0.30287 0.31625 0.31828 0.33308 Eigenvalues --- 0.33704 0.33833 0.34151 0.34510 0.34984 Eigenvalues --- 0.34998 0.35099 0.35242 0.36178 0.36190 Eigenvalues --- 0.38879 0.39782 0.41726 0.44961 0.47496 Eigenvalues --- 0.54264 0.57611 0.63419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.18834579D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12142 -0.08488 0.66060 -1.26267 0.56552 Iteration 1 RMS(Cart)= 0.02616478 RMS(Int)= 0.00227611 Iteration 2 RMS(Cart)= 0.00260136 RMS(Int)= 0.00144759 Iteration 3 RMS(Cart)= 0.00001844 RMS(Int)= 0.00144752 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00144752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76664 0.00016 0.00024 0.00018 0.00092 2.76756 R2 2.53644 0.00013 0.00009 0.00010 0.00051 2.53695 R3 2.05427 -0.00001 -0.00003 -0.00001 -0.00004 2.05423 R4 2.53614 0.00010 0.00003 0.00012 0.00032 2.53646 R5 2.05490 0.00001 0.00004 0.00000 0.00004 2.05494 R6 2.83687 -0.00011 -0.00009 -0.00037 -0.00078 2.83609 R7 2.05372 0.00006 -0.00002 0.00011 0.00009 2.05381 R8 2.91092 -0.00017 0.00029 -0.00029 0.00038 2.91130 R9 2.09230 0.00002 -0.00013 0.00013 0.00000 2.09230 R10 2.11664 -0.00031 -0.00007 -0.00033 -0.00129 2.11534 R11 2.83559 0.00003 -0.00013 0.00009 -0.00021 2.83539 R12 2.10007 -0.00003 -0.00026 -0.00004 -0.00030 2.09976 R13 2.10236 0.00012 0.00077 -0.00003 0.00228 2.10464 R14 2.05472 -0.00003 0.00013 -0.00009 0.00004 2.05476 R15 4.30007 -0.00006 0.01699 0.00355 0.02180 4.32187 R16 2.96979 0.00005 -0.01536 0.00274 -0.01404 2.95575 R17 2.07269 0.00006 0.00001 0.00020 0.00021 2.07290 R18 2.09607 -0.00038 -0.00030 -0.00022 -0.00210 2.09397 R19 2.75356 -0.00013 -0.00029 -0.00022 -0.00087 2.75269 R20 2.75928 -0.00048 0.00001 -0.00098 -0.00204 2.75723 R21 2.54194 0.00025 0.00009 0.00026 0.00087 2.54281 R22 2.01962 0.00001 -0.00005 0.00001 -0.00004 2.01958 R23 2.64994 -0.00005 0.00076 -0.00042 0.00063 2.65057 R24 2.01820 -0.00001 0.00010 -0.00006 0.00003 2.01823 R25 2.65403 -0.00002 -0.00026 0.00002 -0.00016 2.65387 A1 2.10512 -0.00002 0.00030 0.00001 0.00076 2.10588 A2 2.04183 0.00002 -0.00022 0.00008 -0.00036 2.04147 A3 2.13623 0.00000 -0.00008 -0.00009 -0.00039 2.13583 A4 2.10653 -0.00004 0.00023 -0.00015 0.00011 2.10664 A5 2.04134 0.00004 -0.00025 0.00020 -0.00006 2.04128 A6 2.13531 0.00000 0.00002 -0.00005 -0.00005 2.13526 A7 2.13014 -0.00004 -0.00023 -0.00023 -0.00128 2.12887 A8 2.13504 0.00001 0.00039 -0.00012 0.00065 2.13570 A9 2.01763 0.00003 -0.00012 0.00035 0.00065 2.01828 A10 1.98599 0.00015 0.00126 0.00025 0.00280 1.98880 A11 1.92411 -0.00006 -0.00009 0.00035 -0.00001 1.92410 A12 1.88490 0.00000 0.00030 0.00066 0.00115 1.88605 A13 1.90952 -0.00003 0.00002 0.00013 -0.00007 1.90945 A14 1.90489 -0.00009 -0.00254 -0.00079 -0.00646 1.89842 A15 1.84920 0.00002 0.00101 -0.00069 0.00250 1.85170 A16 1.98411 -0.00001 0.00026 -0.00038 -0.00073 1.98338 A17 1.91429 -0.00001 0.00105 -0.00029 0.00166 1.91595 A18 1.90706 -0.00008 -0.00270 -0.00013 -0.00500 1.90206 A19 1.88776 -0.00002 0.00016 -0.00035 -0.00053 1.88724 A20 1.91923 0.00007 0.00152 0.00051 0.00521 1.92444 A21 1.84627 0.00006 -0.00028 0.00071 -0.00052 1.84575 A22 2.13276 -0.00002 0.00029 -0.00011 -0.00002 2.13274 A23 2.13386 0.00006 -0.00006 0.00010 0.00016 2.13402 A24 2.01620 -0.00003 -0.00023 0.00002 -0.00013 2.01608 A25 2.65450 -0.00005 -0.00763 -0.00107 -0.00851 2.64600 A26 2.59153 0.00012 0.02797 0.00231 0.02425 2.61577 A27 2.03445 0.00001 0.00264 -0.00167 0.00421 2.03867 A28 1.89317 -0.00005 0.00001 0.00008 0.00002 1.89319 A29 1.89223 0.00001 -0.00116 0.00115 0.00009 1.89231 A30 1.89502 -0.00008 -0.00081 0.00019 -0.00167 1.89335 A31 1.88740 -0.00015 -0.00117 -0.00017 -0.00495 1.88245 A32 1.85349 0.00029 0.00030 0.00061 0.00222 1.85571 A33 2.38569 -0.00003 0.00141 -0.00093 0.00039 2.38608 A34 1.93122 -0.00002 -0.00013 0.00012 0.00016 1.93138 A35 1.96628 0.00005 -0.00128 0.00081 -0.00056 1.96572 A36 2.38577 0.00005 0.00013 -0.00012 0.00002 2.38579 A37 1.92958 -0.00008 0.00013 -0.00015 -0.00003 1.92955 A38 1.96783 0.00002 -0.00027 0.00027 0.00001 1.96784 A39 2.75636 0.00022 -0.01371 -0.00193 -0.01858 2.73777 A40 1.85641 -0.00016 -0.00023 -0.00038 -0.00155 1.85486 A41 1.82654 0.00004 0.00093 -0.00045 -0.00133 1.82521 A42 1.85786 -0.00005 -0.01269 -0.00103 -0.01014 1.84772 A43 1.85407 -0.00004 -0.00004 -0.00021 -0.00079 1.85328 D1 -0.17251 0.00004 0.00188 -0.00056 0.00132 -0.17118 D2 2.96621 0.00003 0.00091 -0.00034 0.00109 2.96730 D3 2.96923 -0.00002 0.00127 -0.00125 -0.00041 2.96882 D4 -0.17524 -0.00003 0.00030 -0.00102 -0.00065 -0.17588 D5 -0.02143 -0.00003 -0.00007 0.00004 -0.00069 -0.02212 D6 -3.13268 -0.00006 -0.00011 -0.00058 -0.00131 -3.13399 D7 3.12001 0.00003 0.00057 0.00076 0.00114 3.12116 D8 0.00876 0.00000 0.00053 0.00014 0.00053 0.00929 D9 -0.02720 0.00002 -0.00018 0.00013 0.00076 -0.02644 D10 -3.13860 -0.00001 -0.00128 0.00026 -0.00020 -3.13880 D11 3.11742 0.00004 0.00085 -0.00011 0.00101 3.11843 D12 0.00602 0.00000 -0.00026 0.00002 0.00005 0.00607 D13 0.37952 -0.00004 -0.00287 0.00086 -0.00276 0.37676 D14 2.53221 -0.00001 -0.00200 0.00149 -0.00081 2.53141 D15 -1.73813 -0.00002 -0.00067 0.00122 0.00282 -1.73531 D16 -2.79036 0.00000 -0.00182 0.00073 -0.00186 -2.79222 D17 -0.63767 0.00002 -0.00095 0.00136 0.00009 -0.63757 D18 1.37518 0.00001 0.00037 0.00109 0.00372 1.37890 D19 -0.52518 0.00002 0.00428 -0.00127 0.00312 -0.52206 D20 1.59051 -0.00002 0.00543 -0.00219 0.00315 1.59366 D21 -2.67623 0.00000 0.00417 -0.00157 0.00063 -2.67560 D22 -2.68580 0.00001 0.00348 -0.00201 0.00117 -2.68464 D23 -0.57012 -0.00003 0.00463 -0.00294 0.00120 -0.56892 D24 1.44633 -0.00001 0.00337 -0.00232 -0.00132 1.44501 D25 1.58130 0.00006 0.00368 -0.00082 0.00180 1.58310 D26 -2.58620 0.00002 0.00483 -0.00174 0.00183 -2.58436 D27 -0.56975 0.00004 0.00356 -0.00112 -0.00069 -0.57044 D28 2.69577 0.00014 -0.06577 -0.01356 -0.08195 2.61383 D29 0.52853 0.00000 -0.06592 -0.01380 -0.08207 0.44646 D30 -1.52593 0.00008 -0.06520 -0.01319 -0.08008 -1.60601 D31 0.37352 -0.00003 -0.00320 0.00079 -0.00218 0.37135 D32 -2.79650 0.00000 -0.00316 0.00137 -0.00160 -2.79810 D33 -1.75692 0.00001 -0.00483 0.00166 -0.00343 -1.76036 D34 1.35624 0.00004 -0.00479 0.00224 -0.00285 1.35339 D35 2.51791 -0.00009 -0.00538 0.00074 -0.00530 2.51262 D36 -0.65211 -0.00006 -0.00534 0.00132 -0.00472 -0.65683 D37 0.48739 0.00006 -0.00559 0.00495 -0.00226 0.48513 D38 -1.70170 0.00007 -0.00508 0.00516 -0.00142 -1.70312 D39 2.54696 0.00003 -0.00586 0.00493 -0.00312 2.54384 D40 -0.06371 0.00001 0.04448 0.00243 0.04730 -0.01641 D41 1.89517 -0.00004 0.03952 0.00159 0.04182 1.93699 D42 0.12006 0.00004 0.18622 0.03131 0.21809 0.33815 D43 1.86896 -0.00006 -0.09988 -0.01353 -0.11176 1.75720 D44 -2.27093 -0.00018 -0.09860 -0.01447 -0.11005 -2.38098 D45 -0.26694 0.00004 -0.09925 -0.01373 -0.11087 -0.37781 D46 -2.03495 -0.00009 0.00363 -0.00146 0.00215 -2.03280 D47 2.02177 -0.00001 0.00085 0.00045 -0.00201 2.01975 D48 -0.00424 0.00005 0.00245 0.00023 0.00341 -0.00083 D49 -2.28740 0.00000 -0.01621 -0.00090 -0.01376 -2.30116 D50 2.03421 0.00005 -0.00235 0.00052 -0.00158 2.03262 D51 -0.06670 -0.00009 -0.01446 -0.00233 -0.01176 -0.07846 D52 -2.02828 -0.00003 -0.00060 -0.00091 0.00042 -2.02786 D53 1.96444 -0.00010 -0.01581 -0.00187 -0.01497 1.94947 D54 0.00286 -0.00005 -0.00195 -0.00045 -0.00279 0.00007 D55 -0.00652 -0.00001 -0.00120 -0.00032 -0.00167 -0.00819 D56 3.13762 -0.00002 -0.00049 -0.00041 -0.00099 3.13663 D57 3.13660 0.00003 0.00017 -0.00031 0.00041 3.13701 D58 -0.00245 0.00001 0.00088 -0.00040 0.00109 -0.00136 D59 0.00420 -0.00004 -0.00210 0.00009 -0.00285 0.00135 D60 -3.13626 -0.00002 -0.00107 0.00010 -0.00130 -3.13756 D61 -1.94011 0.00002 0.00513 0.00156 0.00724 -1.93287 D62 -0.00036 0.00002 0.00073 0.00053 0.00113 0.00077 D63 1.20337 0.00001 0.00566 0.00149 0.00775 1.21112 D64 -3.14006 0.00001 0.00126 0.00046 0.00164 -3.13842 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.133967 0.001800 NO RMS Displacement 0.028043 0.001200 NO Predicted change in Energy=-2.557572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086397 0.789664 -0.862861 2 6 0 0.491904 -0.301217 -1.638366 3 6 0 -0.800801 -0.627309 -1.482876 4 6 0 -1.684801 0.076696 -0.495299 5 6 0 -1.178956 1.473721 -0.088022 6 6 0 0.314761 1.608799 -0.130814 7 1 0 2.167130 0.896486 -0.910647 8 1 0 1.143093 -0.821288 -2.336918 9 1 0 -1.268904 -1.433126 -2.042107 10 1 0 -2.714302 0.160106 -0.894119 11 1 0 -1.615093 2.242523 -0.761353 12 1 0 0.727462 2.430850 0.449019 13 1 0 -1.558898 1.713657 0.931027 14 1 0 -1.757923 -0.561350 0.421536 15 6 0 -2.222946 -0.371685 2.992450 16 6 0 -0.633260 0.444111 4.421363 17 6 0 -1.279124 1.505049 3.903768 18 1 0 -3.172216 -0.758827 3.382665 19 1 0 0.167123 0.280893 5.110496 20 1 0 -1.229293 2.567623 3.999069 21 1 0 -1.936300 -0.688974 1.970197 22 8 0 -1.157357 -0.752145 3.909855 23 8 0 -2.277722 1.086251 3.009530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464531 0.000000 3 C 2.440030 1.342237 0.000000 4 C 2.884954 2.487462 1.500795 0.000000 5 C 2.490006 2.888901 2.550087 1.540594 0.000000 6 C 1.342497 2.439725 2.841256 2.545278 1.500423 7 H 1.087051 2.184136 3.384969 3.960043 3.493738 8 H 2.184313 1.087426 2.132074 3.492122 3.964406 9 H 3.446572 2.131823 1.086831 2.201170 3.503755 10 H 3.852614 3.323625 2.151311 1.107198 2.175469 11 H 3.069063 3.417485 3.069136 2.183219 1.111147 12 H 2.131515 3.446282 3.926849 3.500398 2.199759 13 H 3.327068 3.855812 3.446993 2.174833 1.113726 14 H 3.400745 3.061469 2.132421 1.119392 2.176320 15 C 5.211900 5.368411 4.702806 3.557392 3.739618 16 C 5.567733 6.208207 6.003004 5.041260 4.657514 17 C 5.369191 6.092158 5.813061 4.642904 3.993169 18 H 6.209517 6.232652 5.414277 4.236639 4.582906 19 H 6.065056 6.781701 6.725642 5.907305 5.500850 20 H 5.671148 6.555413 6.359475 5.158638 4.231249 21 H 4.398782 4.366722 3.635502 2.593872 3.080111 22 O 5.494581 5.805701 5.405947 4.513376 4.575802 23 O 5.138158 5.585592 5.029841 3.695211 3.309418 6 7 8 9 10 6 C 0.000000 7 H 2.132323 0.000000 8 H 3.385019 2.456349 0.000000 9 H 3.926111 4.302746 2.505791 0.000000 10 H 3.443338 4.936690 4.233710 2.438327 0.000000 11 H 2.126857 4.017377 4.413267 3.907758 2.358463 12 H 1.087334 2.505117 4.302394 5.012135 4.336593 13 H 2.156177 4.235897 4.940260 4.338878 2.660759 14 H 3.051338 4.393864 4.011550 2.658697 1.779356 15 C 4.485204 6.009592 6.319376 5.232936 3.953435 16 C 4.793491 6.039633 7.101481 6.760511 5.715396 17 C 4.339249 5.951942 7.086969 6.632225 5.185396 18 H 5.487185 7.048491 7.165154 5.788387 4.398296 19 H 5.408924 6.374414 7.591528 7.493982 6.661276 20 H 4.512137 6.199493 7.566880 7.245921 5.651963 21 H 3.842042 5.258430 5.296358 4.134944 3.087155 22 O 4.905935 6.083374 6.657253 5.991830 5.131710 23 O 4.105580 5.929631 6.627608 5.734458 4.035694 11 12 13 14 15 11 H 0.000000 12 H 2.643488 0.000000 13 H 1.773981 2.444205 0.000000 14 H 3.046528 3.889879 2.339839 0.000000 15 C 4.614608 4.798766 3.006505 2.619507 0.000000 16 C 5.573045 4.645236 3.827662 4.274861 2.287885 17 C 4.734986 4.101071 2.993155 4.077400 2.289854 18 H 5.348422 5.829907 3.837512 3.287477 1.096933 19 H 6.442274 5.163881 4.743407 5.138240 3.259510 20 H 4.787082 4.055916 3.201684 4.782119 3.261926 21 H 4.019728 4.375262 2.644795 1.564115 1.108079 22 O 5.567562 5.065708 3.887780 3.544778 1.456661 23 O 3.999450 4.170767 2.287033 3.111670 1.459065 16 17 18 19 20 16 C 0.000000 17 C 1.345599 0.000000 18 H 2.995372 2.996746 0.000000 19 H 1.068717 2.246415 3.900974 0.000000 20 H 2.245638 1.068002 3.901304 2.900755 0.000000 21 H 2.998335 2.997385 1.878147 3.902116 3.901488 22 O 1.402622 2.260485 2.082699 2.064692 3.321746 23 O 2.260503 1.404369 2.084145 3.322638 2.067088 21 22 23 21 H 0.000000 22 O 2.091176 0.000000 23 O 2.085235 2.333560 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.588414 -1.253214 -0.605117 2 6 0 3.195947 0.052897 -0.869368 3 6 0 2.701625 1.165563 -0.304371 4 6 0 1.496087 1.135056 0.589013 5 6 0 1.212189 -0.246265 1.209322 6 6 0 1.656830 -1.393989 0.351246 7 1 0 2.926115 -2.086624 -1.215909 8 1 0 4.056187 0.070968 -1.534316 9 1 0 3.129416 2.148461 -0.483552 10 1 0 1.597941 1.886605 1.395664 11 1 0 1.724990 -0.329887 2.191508 12 1 0 1.193804 -2.352234 0.574108 13 1 0 0.123355 -0.327924 1.428771 14 1 0 0.607708 1.447685 -0.016036 15 6 0 -1.996179 1.171159 -0.087607 16 6 0 -2.955753 -0.779904 -0.799638 17 6 0 -2.656038 -0.940730 0.502261 18 1 0 -2.621595 2.036618 0.163586 19 1 0 -3.397535 -1.368371 -1.574681 20 1 0 -2.756744 -1.712709 1.233379 21 1 0 -0.927998 1.372213 -0.303030 22 8 0 -2.580810 0.498073 -1.239572 23 8 0 -2.058489 0.220897 1.017829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025518 0.5286020 0.5082777 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.3431341380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006770 0.000264 0.001420 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589650150456E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9984 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 -0.000219636 -0.000020111 0.000047339 2 6 -0.000008992 0.000089741 0.000071248 3 6 0.000186240 0.000169961 0.000074704 4 6 0.000026339 0.000251668 0.000102442 5 6 -0.000221904 0.000015935 0.000188837 6 6 0.000026977 -0.000133485 0.000046088 7 1 -0.000006285 0.000009314 -0.000013542 8 1 -0.000008425 0.000019317 0.000011201 9 1 0.000017464 0.000010935 -0.000009996 10 1 -0.000031080 -0.000027820 0.000068483 11 1 -0.000016787 -0.000059665 -0.000085969 12 1 -0.000025437 -0.000031889 -0.000026429 13 1 0.000368696 0.000056493 -0.000358515 14 1 -0.000156940 -0.000442416 -0.000198592 15 6 -0.000182054 -0.000058841 -0.000075017 16 6 -0.000075212 -0.000085532 -0.000200707 17 6 0.000196133 -0.000047854 0.000252299 18 1 -0.000029369 -0.000139804 -0.000144029 19 1 0.000000742 0.000107080 0.000022171 20 1 0.000020660 -0.000032346 0.000016968 21 1 -0.000060463 -0.000260547 -0.000267652 22 8 0.000086589 0.000353218 0.000302140 23 8 0.000112743 0.000256649 0.000176528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442416 RMS 0.000151979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397571 RMS 0.000109337 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= 7.55D-07 DEPred=-2.56D-06 R=-2.95D-01 Trust test=-2.95D-01 RLast= 3.33D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00018 0.00076 0.00190 0.00305 0.00757 Eigenvalues --- 0.01145 0.01364 0.01640 0.01929 0.02021 Eigenvalues --- 0.02162 0.02259 0.02342 0.02686 0.02789 Eigenvalues --- 0.03457 0.03930 0.04155 0.04794 0.05090 Eigenvalues --- 0.05839 0.06676 0.07280 0.07647 0.08001 Eigenvalues --- 0.08685 0.08968 0.10277 0.13976 0.15315 Eigenvalues --- 0.15998 0.16002 0.16025 0.16065 0.16122 Eigenvalues --- 0.17234 0.18599 0.20446 0.21959 0.22269 Eigenvalues --- 0.27350 0.30253 0.31703 0.31785 0.33311 Eigenvalues --- 0.33640 0.33850 0.34164 0.34571 0.34983 Eigenvalues --- 0.35022 0.35101 0.35247 0.36183 0.36191 Eigenvalues --- 0.38890 0.40135 0.42235 0.45192 0.47640 Eigenvalues --- 0.54274 0.57652 0.63824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.50133147D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59477 0.33723 0.06043 -0.35507 0.36264 Iteration 1 RMS(Cart)= 0.02746890 RMS(Int)= 0.00216865 Iteration 2 RMS(Cart)= 0.00310050 RMS(Int)= 0.00125928 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00125925 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00125925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76756 -0.00021 -0.00047 0.00003 -0.00091 2.76665 R2 2.53695 -0.00025 -0.00023 -0.00007 -0.00058 2.53637 R3 2.05423 0.00000 0.00001 -0.00001 0.00000 2.05423 R4 2.53646 -0.00012 -0.00010 0.00000 -0.00026 2.53620 R5 2.05494 -0.00002 -0.00004 0.00000 -0.00005 2.05489 R6 2.83609 -0.00004 0.00031 -0.00006 0.00054 2.83663 R7 2.05381 -0.00001 -0.00008 0.00007 -0.00001 2.05380 R8 2.91130 0.00003 -0.00020 -0.00001 -0.00032 2.91098 R9 2.09230 0.00000 0.00009 -0.00009 0.00000 2.09230 R10 2.11534 0.00010 0.00062 -0.00021 0.00126 2.11660 R11 2.83539 -0.00014 0.00021 -0.00001 0.00036 2.83575 R12 2.09976 0.00002 0.00021 -0.00012 0.00009 2.09986 R13 2.10464 -0.00040 -0.00142 -0.00013 -0.00283 2.10181 R14 2.05476 -0.00005 -0.00007 -0.00008 -0.00015 2.05462 R15 4.32187 0.00003 -0.02263 -0.00077 -0.02452 4.29734 R16 2.95575 0.00003 0.01552 -0.00040 0.01635 2.97210 R17 2.07290 0.00002 -0.00006 0.00011 0.00006 2.07296 R18 2.09397 0.00034 0.00109 -0.00021 0.00217 2.09613 R19 2.75269 0.00022 0.00044 0.00014 0.00088 2.75357 R20 2.75723 0.00031 0.00067 -0.00017 0.00122 2.75845 R21 2.54281 -0.00026 -0.00035 -0.00003 -0.00082 2.54199 R22 2.01958 0.00000 0.00002 0.00001 0.00003 2.01962 R23 2.65057 -0.00011 -0.00068 0.00010 -0.00082 2.64975 R24 2.01823 -0.00003 -0.00008 0.00005 -0.00003 2.01820 R25 2.65387 0.00016 0.00010 0.00016 0.00020 2.65407 A1 2.10588 0.00001 -0.00047 0.00000 -0.00085 2.10503 A2 2.04147 -0.00001 0.00027 0.00000 0.00046 2.04193 A3 2.13583 -0.00001 0.00020 0.00000 0.00040 2.13623 A4 2.10664 0.00001 -0.00017 -0.00002 -0.00021 2.10643 A5 2.04128 -0.00001 0.00015 0.00000 0.00016 2.04144 A6 2.13526 0.00000 0.00002 0.00002 0.00005 2.13530 A7 2.12887 0.00006 0.00044 0.00007 0.00126 2.13013 A8 2.13570 -0.00005 -0.00045 0.00002 -0.00079 2.13491 A9 2.01828 -0.00001 -0.00001 -0.00007 -0.00047 2.01781 A10 1.98880 -0.00016 -0.00185 0.00000 -0.00301 1.98579 A11 1.92410 0.00012 0.00017 0.00007 0.00049 1.92458 A12 1.88605 -0.00011 -0.00029 -0.00028 -0.00088 1.88517 A13 1.90945 -0.00001 0.00022 -0.00012 0.00029 1.90974 A14 1.89842 0.00020 0.00346 0.00017 0.00654 1.90496 A15 1.85170 -0.00003 -0.00166 0.00018 -0.00339 1.84831 A16 1.98338 0.00003 -0.00014 0.00005 0.00038 1.98376 A17 1.91595 -0.00006 -0.00092 -0.00031 -0.00201 1.91394 A18 1.90206 0.00016 0.00321 -0.00022 0.00509 1.90715 A19 1.88724 0.00004 0.00016 -0.00009 0.00038 1.88762 A20 1.92444 -0.00016 -0.00279 -0.00016 -0.00582 1.91862 A21 1.84575 -0.00001 0.00048 0.00079 0.00203 1.84778 A22 2.13274 0.00003 -0.00023 0.00005 0.00006 2.13279 A23 2.13402 -0.00001 -0.00012 0.00024 0.00000 2.13402 A24 2.01608 -0.00002 0.00034 -0.00030 -0.00006 2.01601 A25 2.64600 0.00006 0.01000 0.00069 0.01053 2.65653 A26 2.61577 -0.00039 -0.03108 -0.00073 -0.02731 2.58846 A27 2.03867 -0.00016 -0.00366 0.00001 -0.00636 2.03231 A28 1.89319 0.00007 0.00006 0.00006 0.00017 1.89336 A29 1.89231 0.00011 0.00071 0.00006 0.00067 1.89298 A30 1.89335 0.00011 0.00122 -0.00037 0.00176 1.89511 A31 1.88245 0.00017 0.00291 0.00031 0.00622 1.88867 A32 1.85571 -0.00034 -0.00108 -0.00007 -0.00221 1.85350 A33 2.38608 -0.00013 -0.00108 0.00015 -0.00085 2.38523 A34 1.93138 0.00004 -0.00002 -0.00003 -0.00021 1.93117 A35 1.96572 0.00009 0.00110 -0.00012 0.00106 1.96678 A36 2.38579 -0.00003 -0.00011 0.00006 -0.00005 2.38574 A37 1.92955 0.00000 -0.00012 -0.00005 -0.00017 1.92938 A38 1.96784 0.00003 0.00022 -0.00001 0.00022 1.96806 A39 2.73777 -0.00008 0.01600 0.00051 0.02058 2.75836 A40 1.85486 0.00021 0.00077 0.00004 0.00157 1.85642 A41 1.82521 -0.00010 -0.00139 -0.00081 -0.00068 1.82453 A42 1.84772 0.00012 0.01549 0.00123 0.01370 1.86141 A43 1.85328 0.00009 0.00043 0.00011 0.00101 1.85429 D1 -0.17118 -0.00004 -0.00192 0.00026 -0.00168 -0.17286 D2 2.96730 -0.00005 -0.00175 -0.00030 -0.00253 2.96477 D3 2.96882 0.00002 -0.00110 -0.00006 -0.00078 2.96804 D4 -0.17588 0.00001 -0.00093 -0.00063 -0.00163 -0.17751 D5 -0.02212 0.00005 0.00027 -0.00004 0.00084 -0.02128 D6 -3.13399 0.00008 0.00041 0.00023 0.00122 -3.13277 D7 3.12116 -0.00002 -0.00059 0.00030 -0.00012 3.12104 D8 0.00929 0.00002 -0.00045 0.00057 0.00026 0.00955 D9 -0.02644 -0.00004 -0.00036 -0.00019 -0.00130 -0.02774 D10 -3.13880 -0.00002 0.00033 -0.00086 -0.00127 -3.14007 D11 3.11843 -0.00003 -0.00055 0.00041 -0.00040 3.11803 D12 0.00607 -0.00001 0.00015 -0.00026 -0.00037 0.00570 D13 0.37676 0.00005 0.00366 -0.00009 0.00427 0.38103 D14 2.53141 0.00001 0.00273 -0.00020 0.00282 2.53423 D15 -1.73531 -0.00002 0.00067 -0.00010 -0.00146 -1.73677 D16 -2.79222 0.00003 0.00301 0.00054 0.00423 -2.78799 D17 -0.63757 -0.00001 0.00207 0.00043 0.00278 -0.63479 D18 1.37890 -0.00004 0.00002 0.00052 -0.00150 1.37740 D19 -0.52206 -0.00003 -0.00485 0.00029 -0.00464 -0.52671 D20 1.59366 0.00000 -0.00541 -0.00002 -0.00536 1.58830 D21 -2.67560 0.00004 -0.00355 0.00063 -0.00118 -2.67678 D22 -2.68464 -0.00006 -0.00391 0.00029 -0.00333 -2.68797 D23 -0.56892 -0.00003 -0.00447 -0.00001 -0.00405 -0.57296 D24 1.44501 0.00001 -0.00261 0.00064 0.00013 1.44514 D25 1.58310 -0.00013 -0.00397 0.00005 -0.00306 1.58004 D26 -2.58436 -0.00010 -0.00453 -0.00026 -0.00378 -2.58814 D27 -0.57044 -0.00006 -0.00266 0.00039 0.00040 -0.57004 D28 2.61383 -0.00018 0.07971 -0.00290 0.07921 2.69303 D29 0.44646 -0.00004 0.08000 -0.00283 0.07937 0.52583 D30 -1.60601 -0.00011 0.07889 -0.00287 0.07756 -1.52845 D31 0.37135 0.00002 0.00344 -0.00022 0.00299 0.37433 D32 -2.79810 -0.00001 0.00330 -0.00046 0.00263 -2.79546 D33 -1.76036 0.00005 0.00458 0.00021 0.00503 -1.75533 D34 1.35339 0.00002 0.00445 -0.00003 0.00467 1.35806 D35 2.51262 0.00012 0.00541 -0.00060 0.00551 2.51812 D36 -0.65683 0.00009 0.00528 -0.00084 0.00515 -0.65167 D37 0.48513 -0.00006 0.00676 0.00360 0.01169 0.49683 D38 -1.70312 -0.00010 0.00662 0.00381 0.01166 -1.69147 D39 2.54384 -0.00006 0.00756 0.00355 0.01300 2.55684 D40 -0.01641 -0.00007 -0.05392 -0.00537 -0.05968 -0.07609 D41 1.93699 0.00004 -0.04765 -0.00510 -0.05338 1.88361 D42 0.33815 -0.00003 -0.22415 0.00517 -0.21966 0.11849 D43 1.75720 0.00009 0.11868 -0.00426 0.11304 1.87024 D44 -2.38098 0.00016 0.11709 -0.00448 0.11011 -2.27087 D45 -0.37781 -0.00009 0.11795 -0.00458 0.11165 -0.26616 D46 -2.03280 -0.00004 -0.00265 -0.00107 -0.00369 -2.03650 D47 2.01975 0.00003 0.00107 -0.00086 0.00297 2.02273 D48 -0.00083 -0.00005 -0.00235 -0.00101 -0.00397 -0.00480 D49 -2.30116 0.00013 0.01860 0.00226 0.01807 -2.28309 D50 2.03262 0.00000 0.00169 0.00119 0.00268 2.03530 D51 -0.07846 0.00012 0.01647 0.00252 0.01474 -0.06372 D52 -2.02786 0.00000 -0.00045 0.00144 -0.00065 -2.02851 D53 1.94947 0.00017 0.01874 0.00221 0.01868 1.96815 D54 0.00007 0.00004 0.00182 0.00113 0.00329 0.00335 D55 -0.00819 0.00002 0.00099 -0.00012 0.00100 -0.00719 D56 3.13663 0.00002 0.00041 0.00024 0.00072 3.13735 D57 3.13701 -0.00002 -0.00035 -0.00014 -0.00093 3.13608 D58 -0.00136 -0.00002 -0.00093 0.00022 -0.00121 -0.00257 D59 0.00135 0.00005 0.00207 0.00051 0.00328 0.00463 D60 -3.13756 0.00002 0.00107 0.00050 0.00185 -3.13572 D61 -1.93287 0.00001 -0.00591 -0.00051 -0.00684 -1.93971 D62 0.00077 -0.00001 -0.00061 -0.00086 -0.00138 -0.00061 D63 1.21112 0.00001 -0.00634 -0.00024 -0.00704 1.20408 D64 -3.13842 -0.00001 -0.00104 -0.00059 -0.00159 -3.14001 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.145315 0.001800 NO RMS Displacement 0.029698 0.001200 NO Predicted change in Energy=-2.822021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083937 0.810214 -0.862682 2 6 0 0.504594 -0.289251 -1.636621 3 6 0 -0.783097 -0.633387 -1.479608 4 6 0 -1.677147 0.056783 -0.490880 5 6 0 -1.191443 1.462625 -0.090114 6 6 0 0.300373 1.619217 -0.132605 7 1 0 2.163047 0.932332 -0.910575 8 1 0 1.162177 -0.800068 -2.335971 9 1 0 -1.239887 -1.445570 -2.038975 10 1 0 -2.708760 0.122882 -0.887480 11 1 0 -1.638539 2.220263 -0.768970 12 1 0 0.700800 2.448365 0.445581 13 1 0 -1.569278 1.705318 0.927430 14 1 0 -1.741025 -0.584769 0.425013 15 6 0 -2.253378 -0.347174 2.998150 16 6 0 -0.627366 0.420009 4.415264 17 6 0 -1.239613 1.500251 3.897866 18 1 0 -3.213387 -0.701405 3.393409 19 1 0 0.171373 0.232811 5.100221 20 1 0 -1.152396 2.560810 3.988418 21 1 0 -1.986013 -0.683317 1.975454 22 8 0 -1.196869 -0.758896 3.913292 23 8 0 -2.258126 1.112463 3.011978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464050 0.000000 3 C 2.439344 1.342099 0.000000 4 C 2.886084 2.488464 1.501081 0.000000 5 C 2.489951 2.887437 2.547686 1.540426 0.000000 6 C 1.342189 2.438446 2.839463 2.545613 1.500613 7 H 1.087053 2.184003 3.384529 3.961037 3.493847 8 H 2.183967 1.087401 2.131955 3.492896 3.962724 9 H 3.445633 2.131239 1.086826 2.201105 3.501143 10 H 3.854555 3.325163 2.151915 1.107197 2.175535 11 H 3.067393 3.412257 3.062696 2.181621 1.111196 12 H 2.131170 3.445084 3.924984 3.500179 2.199826 13 H 3.323442 3.854037 3.446949 2.177362 1.112230 14 H 3.403608 3.062755 2.132504 1.120058 2.181563 15 C 5.232900 5.393594 4.721648 3.559291 3.733691 16 C 5.562151 6.197555 5.990277 5.030330 4.658718 17 C 5.342083 6.072489 5.803279 4.640703 3.988448 18 H 6.234284 6.268529 5.445846 4.245301 4.572331 19 H 6.059899 6.765251 6.704884 5.891385 5.505387 20 H 5.621293 6.519932 6.343389 5.158451 4.223974 21 H 4.439622 4.405167 3.658819 2.593444 3.082690 22 O 5.520336 5.823836 5.410206 4.504745 4.578476 23 O 5.125790 5.586313 5.039648 3.704323 3.299000 6 7 8 9 10 6 C 0.000000 7 H 2.132276 0.000000 8 H 3.383855 2.456563 0.000000 9 H 3.924229 4.302054 2.504954 0.000000 10 H 3.444377 4.938648 4.234870 2.437944 0.000000 11 H 2.127345 4.016326 4.407029 3.900022 2.357631 12 H 1.087257 2.505131 4.301421 5.010192 4.337052 13 H 2.150972 4.231550 4.938380 4.340064 2.663911 14 H 3.055454 4.396267 4.012228 2.657698 1.777616 15 C 4.493324 6.034904 6.350116 5.254166 3.940361 16 C 4.793945 6.034354 7.090150 6.746316 5.704348 17 C 4.316295 5.917916 7.065465 6.627515 5.191828 18 H 5.492228 7.078094 7.209792 5.827460 4.388634 19 H 5.414908 6.370695 7.572680 7.468383 6.645285 20 H 4.469895 6.135489 7.526662 7.237970 5.669228 21 H 3.869514 5.306051 5.339768 4.153719 3.060836 22 O 4.926097 6.117105 6.679826 5.991899 5.109869 23 O 4.085476 5.913175 6.629993 5.752606 4.048223 11 12 13 14 15 11 H 0.000000 12 H 2.645689 0.000000 13 H 1.774187 2.436709 0.000000 14 H 3.050296 3.893948 2.350833 0.000000 15 C 4.600104 4.801855 2.994761 2.634386 0.000000 16 C 5.580293 4.651519 3.834606 4.262853 2.289257 17 C 4.738873 4.072148 2.995701 4.081597 2.291329 18 H 5.323691 5.825083 3.817913 3.315544 1.096962 19 H 6.455474 5.182146 4.755032 5.116959 3.261059 20 H 4.794273 3.999833 3.205512 4.789468 3.263306 21 H 4.010409 4.400785 2.641515 1.572768 1.109226 22 O 5.567229 5.090450 3.889269 3.534758 1.457125 23 O 3.988317 4.138389 2.274055 3.136937 1.459710 16 17 18 19 20 16 C 0.000000 17 C 1.345165 0.000000 18 H 2.998210 2.999591 0.000000 19 H 1.068734 2.245650 3.904173 0.000000 20 H 2.245191 1.067985 3.904326 2.899664 0.000000 21 H 3.002652 3.003456 1.875465 3.906120 3.907851 22 O 1.402187 2.259604 2.083249 2.065035 3.320854 23 O 2.260107 1.404474 2.085217 3.322200 2.067313 21 22 23 21 H 0.000000 22 O 2.093723 0.000000 23 O 2.091232 2.332514 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.590903 -1.252716 -0.600340 2 6 0 3.197859 0.051958 -0.870289 3 6 0 2.700970 1.167127 -0.312855 4 6 0 1.491984 1.142458 0.576521 5 6 0 1.212263 -0.235238 1.206300 6 6 0 1.658574 -1.388077 0.355648 7 1 0 2.930069 -2.089448 -1.205757 8 1 0 4.060343 0.067057 -1.532357 9 1 0 3.129567 2.148950 -0.495934 10 1 0 1.589579 1.900466 1.377636 11 1 0 1.727873 -0.309254 2.187842 12 1 0 1.196117 -2.345185 0.584130 13 1 0 0.125628 -0.324601 1.426058 14 1 0 0.606268 1.453824 -0.034288 15 6 0 -2.012933 1.171499 -0.042559 16 6 0 -2.945285 -0.766355 -0.827505 17 6 0 -2.636430 -0.974122 0.465132 18 1 0 -2.648992 2.017417 0.245847 19 1 0 -3.381570 -1.331225 -1.622974 20 1 0 -2.720254 -1.776522 1.164932 21 1 0 -0.949776 1.403650 -0.257467 22 8 0 -2.595608 0.534625 -1.216482 23 8 0 -2.055927 0.176081 1.024234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022801 0.5291459 0.5077795 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.3457824724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005564 -0.000303 -0.001106 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589659074358E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9984 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 0.000131400 0.000008300 -0.000018460 2 6 0.000007716 -0.000063543 -0.000094190 3 6 -0.000193597 -0.000102785 0.000044288 4 6 0.000103833 -0.000095911 0.000153224 5 6 0.000200625 -0.000131654 -0.000048797 6 6 0.000001836 0.000119260 -0.000015315 7 1 0.000004589 -0.000006180 0.000008332 8 1 -0.000001638 -0.000014933 -0.000004602 9 1 -0.000013156 -0.000043980 -0.000006030 10 1 -0.000001579 0.000061699 -0.000047893 11 1 0.000006274 0.000030162 0.000003502 12 1 -0.000023796 -0.000002117 0.000020559 13 1 -0.000393045 -0.000035544 0.000204787 14 1 0.000058843 0.000216363 -0.000211420 15 6 0.000031695 0.000081476 0.000039952 16 6 0.000020802 -0.000207820 0.000054597 17 6 -0.000061385 0.000222445 -0.000049536 18 1 -0.000012409 0.000046532 0.000056983 19 1 0.000009071 -0.000003737 0.000001930 20 1 -0.000020054 -0.000015349 -0.000033898 21 1 0.000252288 0.000498743 0.000403188 22 8 -0.000031525 -0.000259948 -0.000145237 23 8 -0.000076786 -0.000301480 -0.000315964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498743 RMS 0.000141524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391129 RMS 0.000093603 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -8.92D-07 DEPred=-2.82D-06 R= 3.16D-01 Trust test= 3.16D-01 RLast= 3.39D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00070 0.00156 0.00222 0.00729 Eigenvalues --- 0.01147 0.01421 0.01644 0.01935 0.02041 Eigenvalues --- 0.02206 0.02281 0.02361 0.02686 0.02789 Eigenvalues --- 0.03409 0.03892 0.04114 0.04849 0.05152 Eigenvalues --- 0.05842 0.06560 0.07137 0.07327 0.08112 Eigenvalues --- 0.08408 0.09192 0.10264 0.13329 0.14959 Eigenvalues --- 0.15942 0.16001 0.16006 0.16027 0.16127 Eigenvalues --- 0.17027 0.19321 0.20449 0.21960 0.22344 Eigenvalues --- 0.27545 0.30419 0.31635 0.32362 0.33324 Eigenvalues --- 0.33576 0.33873 0.34132 0.34536 0.34972 Eigenvalues --- 0.34996 0.35104 0.35245 0.36144 0.36190 Eigenvalues --- 0.38877 0.39356 0.41895 0.44441 0.47986 Eigenvalues --- 0.54356 0.57696 0.63724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.38236186D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42207 0.51278 -0.90996 -0.21525 0.19037 Iteration 1 RMS(Cart)= 0.01204145 RMS(Int)= 0.00029186 Iteration 2 RMS(Cart)= 0.00028773 RMS(Int)= 0.00021934 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76665 0.00016 0.00053 -0.00001 0.00044 2.76709 R2 2.53637 0.00017 0.00027 -0.00002 0.00020 2.53657 R3 2.05423 0.00000 -0.00003 0.00000 -0.00003 2.05420 R4 2.53620 0.00007 0.00020 -0.00001 0.00016 2.53636 R5 2.05489 0.00001 0.00002 -0.00003 -0.00001 2.05488 R6 2.83663 -0.00005 -0.00053 0.00007 -0.00042 2.83621 R7 2.05380 0.00004 0.00009 0.00002 0.00011 2.05392 R8 2.91098 -0.00016 0.00015 0.00002 0.00011 2.91110 R9 2.09230 0.00002 0.00001 -0.00001 0.00000 2.09230 R10 2.11660 -0.00029 -0.00071 -0.00015 -0.00074 2.11586 R11 2.83575 0.00006 0.00004 0.00006 0.00012 2.83587 R12 2.09986 0.00002 -0.00019 0.00002 -0.00017 2.09968 R13 2.10181 0.00024 0.00101 -0.00005 0.00075 2.10256 R14 2.05462 0.00000 -0.00005 -0.00003 -0.00007 2.05455 R15 4.29734 -0.00007 0.00744 -0.00190 0.00536 4.30271 R16 2.97210 0.00006 -0.00733 -0.00028 -0.00741 2.96469 R17 2.07296 0.00002 0.00021 0.00004 0.00025 2.07321 R18 2.09613 -0.00039 -0.00114 -0.00002 -0.00095 2.09519 R19 2.75357 -0.00011 -0.00044 0.00018 -0.00021 2.75336 R20 2.75845 -0.00034 -0.00158 0.00000 -0.00144 2.75702 R21 2.54199 0.00027 0.00056 -0.00005 0.00042 2.54242 R22 2.01962 0.00001 0.00000 0.00000 0.00000 2.01961 R23 2.64975 0.00000 0.00016 -0.00004 0.00007 2.64982 R24 2.01820 -0.00002 0.00001 -0.00005 -0.00004 2.01815 R25 2.65407 0.00000 -0.00002 0.00022 0.00019 2.65426 A1 2.10503 -0.00001 0.00032 0.00001 0.00026 2.10529 A2 2.04193 0.00001 -0.00012 -0.00003 -0.00012 2.04181 A3 2.13623 0.00001 -0.00020 0.00002 -0.00015 2.13609 A4 2.10643 -0.00003 -0.00003 -0.00003 -0.00006 2.10637 A5 2.04144 0.00003 0.00007 -0.00001 0.00006 2.04150 A6 2.13530 0.00000 -0.00004 0.00004 0.00000 2.13531 A7 2.13013 -0.00005 -0.00069 -0.00011 -0.00068 2.12945 A8 2.13491 0.00003 0.00026 -0.00001 0.00020 2.13510 A9 2.01781 0.00002 0.00045 0.00010 0.00049 2.01829 A10 1.98579 0.00016 0.00127 -0.00018 0.00090 1.98669 A11 1.92458 -0.00008 0.00021 0.00005 0.00030 1.92488 A12 1.88517 0.00000 0.00064 -0.00013 0.00046 1.88564 A13 1.90974 -0.00004 0.00005 -0.00015 -0.00007 1.90966 A14 1.90496 -0.00009 -0.00309 0.00013 -0.00249 1.90248 A15 1.84831 0.00003 0.00086 0.00032 0.00086 1.84917 A16 1.98376 -0.00002 -0.00063 -0.00013 -0.00068 1.98308 A17 1.91394 0.00001 0.00051 -0.00002 0.00035 1.91429 A18 1.90715 -0.00008 -0.00220 -0.00022 -0.00205 1.90509 A19 1.88762 -0.00001 -0.00042 0.00005 -0.00031 1.88731 A20 1.91862 0.00009 0.00248 0.00016 0.00215 1.92077 A21 1.84778 0.00002 0.00035 0.00019 0.00066 1.84844 A22 2.13279 -0.00003 -0.00009 -0.00014 -0.00018 2.13261 A23 2.13402 0.00005 0.00020 0.00017 0.00034 2.13436 A24 2.01601 -0.00001 -0.00010 -0.00004 -0.00016 2.01585 A25 2.65653 -0.00009 -0.00360 0.00031 -0.00329 2.65324 A26 2.58846 0.00015 0.00856 -0.00130 0.00807 2.59654 A27 2.03231 0.00009 0.00113 0.00003 0.00066 2.03297 A28 1.89336 -0.00007 0.00008 -0.00006 0.00003 1.89339 A29 1.89298 -0.00003 0.00067 -0.00003 0.00063 1.89361 A30 1.89511 -0.00007 -0.00064 -0.00021 -0.00067 1.89444 A31 1.88867 -0.00021 -0.00247 0.00029 -0.00166 1.88701 A32 1.85350 0.00032 0.00128 -0.00001 0.00107 1.85457 A33 2.38523 0.00000 -0.00019 -0.00015 -0.00033 2.38490 A34 1.93117 0.00001 0.00011 0.00007 0.00016 1.93132 A35 1.96678 -0.00001 0.00008 0.00008 0.00017 1.96696 A36 2.38574 0.00006 0.00002 0.00007 0.00009 2.38583 A37 1.92938 -0.00005 -0.00015 -0.00003 -0.00018 1.92920 A38 1.96806 -0.00001 0.00013 -0.00004 0.00009 1.96815 A39 2.75836 0.00024 -0.00698 0.00056 -0.00589 2.75247 A40 1.85642 -0.00019 -0.00089 -0.00002 -0.00076 1.85566 A41 1.82453 0.00007 -0.00099 -0.00092 -0.00160 1.82293 A42 1.86141 -0.00006 -0.00296 0.00218 -0.00135 1.86006 A43 1.85429 -0.00009 -0.00035 -0.00002 -0.00028 1.85401 D1 -0.17286 0.00003 0.00020 -0.00085 -0.00066 -0.17352 D2 2.96477 0.00004 -0.00022 -0.00002 -0.00032 2.96445 D3 2.96804 -0.00001 -0.00101 -0.00018 -0.00113 2.96691 D4 -0.17751 0.00000 -0.00144 0.00066 -0.00079 -0.17831 D5 -0.02128 -0.00002 -0.00041 0.00038 0.00008 -0.02121 D6 -3.13277 -0.00005 -0.00076 0.00074 0.00007 -3.13270 D7 3.12104 0.00002 0.00087 -0.00033 0.00057 3.12161 D8 0.00955 -0.00001 0.00052 0.00003 0.00057 0.01012 D9 -0.02774 0.00003 0.00032 0.00021 0.00041 -0.02733 D10 -3.14007 0.00001 -0.00054 0.00095 0.00029 -3.13978 D11 3.11803 0.00002 0.00077 -0.00067 0.00005 3.11809 D12 0.00570 0.00000 -0.00009 0.00007 -0.00006 0.00564 D13 0.38103 -0.00003 -0.00037 0.00079 0.00054 0.38157 D14 2.53423 -0.00002 0.00079 0.00049 0.00133 2.53556 D15 -1.73677 -0.00002 0.00229 0.00083 0.00278 -1.73399 D16 -2.78799 -0.00001 0.00044 0.00009 0.00064 -2.78734 D17 -0.63479 0.00000 0.00159 -0.00020 0.00144 -0.63335 D18 1.37740 -0.00001 0.00310 0.00013 0.00289 1.38028 D19 -0.52671 0.00001 0.00017 -0.00117 -0.00101 -0.52772 D20 1.58830 -0.00001 -0.00042 -0.00121 -0.00162 1.58668 D21 -2.67678 -0.00002 -0.00096 -0.00112 -0.00179 -2.67857 D22 -2.68797 0.00003 -0.00106 -0.00099 -0.00200 -2.68997 D23 -0.57296 0.00001 -0.00165 -0.00102 -0.00261 -0.57557 D24 1.44514 -0.00001 -0.00219 -0.00094 -0.00277 1.44237 D25 1.58004 0.00006 -0.00040 -0.00136 -0.00161 1.57843 D26 -2.58814 0.00004 -0.00099 -0.00140 -0.00222 -2.59036 D27 -0.57004 0.00002 -0.00153 -0.00132 -0.00238 -0.57242 D28 2.69303 0.00017 -0.03457 -0.00462 -0.03880 2.65423 D29 0.52583 0.00002 -0.03459 -0.00440 -0.03864 0.48718 D30 -1.52845 0.00009 -0.03355 -0.00447 -0.03777 -1.56622 D31 0.37433 -0.00003 -0.00011 0.00063 0.00047 0.37481 D32 -2.79546 0.00000 0.00022 0.00030 0.00049 -2.79498 D33 -1.75533 -0.00002 -0.00004 0.00071 0.00070 -1.75463 D34 1.35806 0.00001 0.00029 0.00038 0.00071 1.35878 D35 2.51812 -0.00008 -0.00155 0.00037 -0.00107 2.51706 D36 -0.65167 -0.00005 -0.00122 0.00004 -0.00105 -0.65273 D37 0.49683 0.00006 0.00107 0.00694 0.00823 0.50505 D38 -1.69147 0.00008 0.00169 0.00714 0.00904 -1.68243 D39 2.55684 0.00004 0.00075 0.00690 0.00796 2.56480 D40 -0.07609 0.00002 0.01764 -0.00715 0.01039 -0.06570 D41 1.88361 -0.00008 0.01566 -0.00669 0.00884 1.89245 D42 0.11849 0.00004 0.09461 0.01095 0.10538 0.22387 D43 1.87024 -0.00010 -0.05023 -0.00786 -0.05836 1.81189 D44 -2.27087 -0.00018 -0.04981 -0.00809 -0.05838 -2.32925 D45 -0.26616 0.00005 -0.04992 -0.00807 -0.05833 -0.32449 D46 -2.03650 -0.00004 -0.00034 -0.00058 -0.00092 -2.03742 D47 2.02273 -0.00006 -0.00139 -0.00043 -0.00132 2.02141 D48 -0.00480 0.00006 0.00114 -0.00065 0.00038 -0.00443 D49 -2.28309 -0.00005 -0.00360 0.00254 -0.00158 -2.28467 D50 2.03530 0.00002 0.00026 0.00051 0.00072 2.03602 D51 -0.06372 -0.00010 -0.00339 0.00275 -0.00144 -0.06516 D52 -2.02851 -0.00003 0.00046 0.00071 0.00086 -2.02765 D53 1.96815 -0.00013 -0.00468 0.00264 -0.00248 1.96567 D54 0.00335 -0.00005 -0.00083 0.00060 -0.00018 0.00318 D55 -0.00719 0.00000 -0.00091 -0.00007 -0.00096 -0.00815 D56 3.13735 -0.00002 -0.00050 0.00010 -0.00038 3.13697 D57 3.13608 0.00003 0.00013 -0.00027 -0.00022 3.13585 D58 -0.00257 0.00002 0.00054 -0.00010 0.00035 -0.00221 D59 0.00463 -0.00005 -0.00106 0.00048 -0.00046 0.00417 D60 -3.13572 -0.00002 -0.00028 0.00033 0.00009 -3.13563 D61 -1.93971 0.00001 0.00271 -0.00021 0.00241 -1.93730 D62 -0.00061 0.00002 0.00020 -0.00033 -0.00010 -0.00071 D63 1.20408 0.00000 0.00301 -0.00009 0.00283 1.20691 D64 -3.14001 0.00001 0.00051 -0.00020 0.00033 -3.13968 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.051731 0.001800 NO RMS Displacement 0.012059 0.001200 NO Predicted change in Energy=-5.842801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083693 0.800547 -0.857911 2 6 0 0.499404 -0.293637 -1.636045 3 6 0 -0.790772 -0.630377 -1.482716 4 6 0 -1.682035 0.063565 -0.494448 5 6 0 -1.189447 1.465951 -0.089765 6 6 0 0.303508 1.613116 -0.127979 7 1 0 2.163721 0.915525 -0.902300 8 1 0 1.155509 -0.806886 -2.334993 9 1 0 -1.251376 -1.438556 -2.044865 10 1 0 -2.712863 0.136058 -0.891971 11 1 0 -1.629517 2.227487 -0.768702 12 1 0 0.707507 2.438426 0.453134 13 1 0 -1.570684 1.707393 0.927244 14 1 0 -1.749713 -0.577369 0.421124 15 6 0 -2.238669 -0.354595 2.994175 16 6 0 -0.627356 0.430267 4.417238 17 6 0 -1.252416 1.503622 3.900242 18 1 0 -3.195070 -0.723245 3.385341 19 1 0 0.172070 0.252511 5.103903 20 1 0 -1.179770 2.565022 3.993477 21 1 0 -1.963043 -0.683258 1.971785 22 8 0 -1.179449 -0.755116 3.910979 23 8 0 -2.263255 1.104055 3.010648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464283 0.000000 3 C 2.439578 1.342184 0.000000 4 C 2.885221 2.487874 1.500860 0.000000 5 C 2.489975 2.887794 2.548302 1.540486 0.000000 6 C 1.342296 2.438924 2.840074 2.545150 1.500678 7 H 1.087038 2.184126 3.384631 3.960053 3.493840 8 H 2.184209 1.087394 2.132028 3.492413 3.963036 9 H 3.446011 2.131480 1.086886 2.201279 3.501773 10 H 3.854418 3.325199 2.151937 1.107197 2.175533 11 H 3.066859 3.411841 3.062792 2.181864 1.111105 12 H 2.131432 3.445598 3.925545 3.499684 2.199746 13 H 3.324885 3.854846 3.446932 2.176184 1.112629 14 H 3.400407 3.061205 2.132366 1.119665 2.179464 15 C 5.216418 5.379564 4.713281 3.557414 3.731749 16 C 5.558057 6.199666 5.996760 5.037010 4.658505 17 C 5.347125 6.078610 5.808899 4.644528 3.990683 18 H 6.215701 6.248842 5.430217 4.238055 4.570718 19 H 6.055958 6.769958 6.714917 5.900419 5.504576 20 H 5.636720 6.533230 6.352211 5.162464 4.228584 21 H 4.414913 4.385418 3.648369 2.592107 3.076937 22 O 5.503109 5.813862 5.409120 4.508949 4.575936 23 O 5.124444 5.583690 5.036545 3.702180 3.300999 6 7 8 9 10 6 C 0.000000 7 H 2.132276 0.000000 8 H 3.384261 2.456786 0.000000 9 H 3.924898 4.302330 2.505250 0.000000 10 H 3.444398 4.938496 4.235063 2.438138 0.000000 11 H 2.127103 4.015937 4.406479 3.900187 2.358582 12 H 1.087219 2.505392 4.301907 5.010810 4.336950 13 H 2.152900 4.233210 4.939222 4.339630 2.661430 14 H 3.052123 4.392624 4.011131 2.659151 1.777879 15 C 4.481339 6.014713 6.334434 5.248014 3.945597 16 C 4.787968 6.026863 7.092375 6.755788 5.711707 17 C 4.319659 5.922860 7.072108 6.633304 5.193115 18 H 5.481063 7.055925 7.187264 5.811778 4.389342 19 H 5.407505 6.362448 7.578038 7.482700 6.654841 20 H 4.482482 6.153732 7.541408 7.245367 5.667261 21 H 3.849623 5.276993 5.318740 4.148545 3.071581 22 O 4.911300 6.093889 6.668349 5.995360 5.119949 23 O 4.086367 5.911415 6.626879 5.748651 4.045937 11 12 13 14 15 11 H 0.000000 12 H 2.645574 0.000000 13 H 1.774877 2.439127 0.000000 14 H 3.049156 3.890241 2.346987 0.000000 15 C 4.604070 4.789344 2.995031 2.628555 0.000000 16 C 5.579274 4.639901 3.834185 4.271293 2.288546 17 C 4.739750 4.074029 2.996922 4.084372 2.290551 18 H 5.330464 5.815850 3.819539 3.301049 1.097094 19 H 6.452421 5.166678 4.753773 5.129364 3.260551 20 H 4.795264 4.013960 3.207823 4.791781 3.262520 21 H 4.011726 4.379846 2.638224 1.568845 1.108725 22 O 5.567575 5.071095 3.888405 3.540605 1.457015 23 O 3.993396 4.140875 2.276894 3.129944 1.458951 16 17 18 19 20 16 C 0.000000 17 C 1.345390 0.000000 18 H 2.998091 2.999660 0.000000 19 H 1.068732 2.245715 3.904253 0.000000 20 H 2.245421 1.067961 3.904351 2.899693 0.000000 21 H 3.000706 3.001063 1.875534 3.904425 3.905391 22 O 1.402226 2.259941 2.083276 2.065184 3.321163 23 O 2.260232 1.404573 2.085114 3.322296 2.067442 21 22 23 21 H 0.000000 22 O 2.092763 0.000000 23 O 2.088983 2.332755 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.583223 -1.257129 -0.599396 2 6 0 3.195782 0.044944 -0.870509 3 6 0 2.704318 1.162544 -0.312930 4 6 0 1.496544 1.142405 0.577831 5 6 0 1.211864 -0.233539 1.209364 6 6 0 1.651718 -1.388490 0.358100 7 1 0 2.917352 -2.095286 -1.205616 8 1 0 4.057453 0.056069 -1.533701 9 1 0 3.136747 2.142590 -0.496874 10 1 0 1.597017 1.900974 1.378058 11 1 0 1.729364 -0.309617 2.189649 12 1 0 1.185285 -2.343396 0.587531 13 1 0 0.124673 -0.315460 1.431281 14 1 0 0.610725 1.453975 -0.032003 15 6 0 -2.002376 1.171167 -0.063982 16 6 0 -2.949500 -0.772484 -0.814063 17 6 0 -2.644654 -0.958344 0.483088 18 1 0 -2.631176 2.028512 0.206548 19 1 0 -3.388895 -1.349007 -1.599392 20 1 0 -2.736814 -1.746397 1.197944 21 1 0 -0.936914 1.388326 -0.280553 22 8 0 -2.587832 0.517753 -1.227247 23 8 0 -2.055458 0.197530 1.021260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0027008 0.5294126 0.5085074 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.3964065079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003991 0.000064 0.000960 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589738990793E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9984 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 0.000002028 -0.000020232 -0.000000779 2 6 -0.000016367 -0.000001596 0.000001379 3 6 -0.000001274 -0.000040298 -0.000029279 4 6 -0.000013425 0.000060906 0.000137340 5 6 0.000173732 -0.000176234 -0.000062839 6 6 -0.000057390 0.000031928 0.000009334 7 1 0.000003912 0.000005184 -0.000015718 8 1 0.000001698 0.000003903 0.000002345 9 1 0.000001811 -0.000001334 0.000020593 10 1 0.000000252 0.000032178 -0.000037367 11 1 -0.000037393 0.000058680 0.000019627 12 1 0.000008522 -0.000008064 0.000017295 13 1 -0.000146539 0.000083573 0.000017045 14 1 -0.000002181 -0.000086851 -0.000142157 15 6 -0.000162901 -0.000311832 0.000000358 16 6 -0.000008379 -0.000031282 -0.000028166 17 6 0.000015420 0.000033399 0.000070559 18 1 0.000031575 0.000068301 0.000043470 19 1 -0.000002800 -0.000005949 0.000008153 20 1 -0.000010660 -0.000023467 -0.000032074 21 1 0.000187445 0.000238041 0.000090908 22 8 0.000027081 -0.000041897 0.000016584 23 8 0.000005835 0.000132943 -0.000106612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311832 RMS 0.000079314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097890 RMS 0.000025918 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -7.99D-06 DEPred=-5.84D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.5227D+00 4.8809D-01 Trust test= 1.37D+00 RLast= 1.63D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00012 0.00064 0.00121 0.00208 0.00724 Eigenvalues --- 0.01122 0.01409 0.01645 0.01938 0.02043 Eigenvalues --- 0.02197 0.02278 0.02357 0.02672 0.02778 Eigenvalues --- 0.03292 0.03853 0.04105 0.04801 0.05230 Eigenvalues --- 0.06000 0.06319 0.06985 0.07311 0.07902 Eigenvalues --- 0.08346 0.09424 0.10160 0.13114 0.15038 Eigenvalues --- 0.15927 0.16000 0.16005 0.16027 0.16270 Eigenvalues --- 0.17007 0.18669 0.20438 0.21957 0.22289 Eigenvalues --- 0.27290 0.30367 0.31515 0.31821 0.33363 Eigenvalues --- 0.33547 0.33891 0.34132 0.34497 0.34982 Eigenvalues --- 0.35030 0.35104 0.35249 0.36113 0.36189 Eigenvalues --- 0.38883 0.39402 0.44285 0.44850 0.50627 Eigenvalues --- 0.54354 0.57776 0.64243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.06061891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10904 0.37128 0.16579 -0.65784 0.01172 Iteration 1 RMS(Cart)= 0.00723193 RMS(Int)= 0.00006616 Iteration 2 RMS(Cart)= 0.00007421 RMS(Int)= 0.00002946 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76709 0.00000 0.00021 0.00000 0.00022 2.76731 R2 2.53657 0.00003 0.00008 0.00000 0.00008 2.53665 R3 2.05420 0.00001 -0.00003 0.00002 -0.00001 2.05419 R4 2.53636 -0.00002 0.00010 0.00000 0.00010 2.53646 R5 2.05488 0.00000 0.00000 -0.00003 -0.00002 2.05485 R6 2.83621 0.00001 -0.00029 0.00011 -0.00018 2.83604 R7 2.05392 -0.00001 0.00007 -0.00001 0.00006 2.05398 R8 2.91110 -0.00004 0.00009 0.00000 0.00009 2.91118 R9 2.09230 0.00002 0.00000 -0.00001 0.00000 2.09229 R10 2.11586 -0.00005 -0.00033 -0.00007 -0.00043 2.11543 R11 2.83587 -0.00004 0.00004 0.00003 0.00007 2.83594 R12 2.09968 0.00004 -0.00016 0.00007 -0.00009 2.09959 R13 2.10256 0.00006 0.00023 -0.00003 0.00022 2.10279 R14 2.05455 0.00001 -0.00005 -0.00003 -0.00008 2.05447 R15 4.30271 -0.00002 0.00292 -0.00247 0.00048 4.30319 R16 2.96469 0.00006 -0.00202 -0.00087 -0.00291 2.96177 R17 2.07321 -0.00003 0.00019 -0.00001 0.00017 2.07338 R18 2.09519 -0.00003 -0.00045 0.00004 -0.00044 2.09475 R19 2.75336 0.00001 -0.00016 0.00021 0.00005 2.75341 R20 2.75702 0.00010 -0.00090 0.00006 -0.00083 2.75619 R21 2.54242 0.00005 0.00022 -0.00003 0.00020 2.54261 R22 2.01961 0.00000 -0.00001 0.00002 0.00002 2.01963 R23 2.64982 0.00000 0.00002 -0.00010 -0.00007 2.64975 R24 2.01815 -0.00003 0.00000 -0.00007 -0.00007 2.01808 R25 2.65426 0.00002 0.00003 0.00019 0.00022 2.65448 A1 2.10529 0.00001 0.00011 -0.00002 0.00010 2.10539 A2 2.04181 -0.00001 -0.00003 -0.00002 -0.00005 2.04176 A3 2.13609 0.00000 -0.00008 0.00004 -0.00005 2.13604 A4 2.10637 -0.00001 -0.00004 -0.00002 -0.00006 2.10631 A5 2.04150 0.00000 0.00005 -0.00001 0.00004 2.04154 A6 2.13531 0.00001 -0.00001 0.00004 0.00003 2.13534 A7 2.12945 -0.00002 -0.00030 -0.00011 -0.00040 2.12905 A8 2.13510 0.00002 0.00007 0.00002 0.00009 2.13519 A9 2.01829 0.00000 0.00024 0.00008 0.00032 2.01862 A10 1.98669 0.00003 0.00048 -0.00033 0.00015 1.98684 A11 1.92488 -0.00001 0.00025 0.00009 0.00033 1.92522 A12 1.88564 -0.00004 0.00033 -0.00013 0.00026 1.88589 A13 1.90966 -0.00002 0.00006 -0.00011 -0.00003 1.90963 A14 1.90248 0.00003 -0.00129 0.00024 -0.00110 1.90137 A15 1.84917 0.00002 0.00012 0.00028 0.00039 1.84956 A16 1.98308 0.00000 -0.00036 -0.00013 -0.00048 1.98260 A17 1.91429 0.00001 0.00013 -0.00007 0.00005 1.91434 A18 1.90509 0.00002 -0.00100 0.00010 -0.00089 1.90421 A19 1.88731 0.00001 -0.00021 0.00004 -0.00017 1.88714 A20 1.92077 0.00000 0.00085 0.00009 0.00092 1.92169 A21 1.84844 -0.00004 0.00066 -0.00003 0.00066 1.84910 A22 2.13261 -0.00001 -0.00001 -0.00022 -0.00023 2.13238 A23 2.13436 0.00000 0.00015 0.00016 0.00031 2.13467 A24 2.01585 0.00001 -0.00013 0.00005 -0.00008 2.01577 A25 2.65324 -0.00004 -0.00087 -0.00070 -0.00163 2.65161 A26 2.59654 -0.00004 0.00335 -0.00154 0.00162 2.59816 A27 2.03297 0.00007 -0.00018 0.00008 -0.00011 2.03286 A28 1.89339 -0.00002 0.00009 -0.00012 -0.00003 1.89336 A29 1.89361 -0.00002 0.00046 0.00003 0.00051 1.89412 A30 1.89444 0.00001 -0.00032 0.00017 -0.00011 1.89433 A31 1.88701 -0.00008 -0.00049 -0.00010 -0.00064 1.88637 A32 1.85457 0.00004 0.00051 -0.00007 0.00044 1.85501 A33 2.38490 -0.00001 -0.00020 -0.00022 -0.00042 2.38448 A34 1.93132 0.00003 0.00003 0.00011 0.00014 1.93146 A35 1.96696 -0.00002 0.00017 0.00011 0.00028 1.96724 A36 2.38583 0.00002 0.00000 0.00015 0.00015 2.38599 A37 1.92920 0.00001 -0.00012 -0.00006 -0.00019 1.92901 A38 1.96815 -0.00003 0.00012 -0.00008 0.00004 1.96818 A39 2.75247 0.00008 -0.00266 0.00012 -0.00273 2.74974 A40 1.85566 -0.00003 -0.00035 0.00001 -0.00034 1.85532 A41 1.82293 0.00002 -0.00127 -0.00067 -0.00193 1.82100 A42 1.86006 0.00001 -0.00022 0.00248 0.00223 1.86229 A43 1.85401 -0.00005 -0.00006 0.00002 -0.00004 1.85397 D1 -0.17352 0.00001 0.00001 -0.00072 -0.00071 -0.17423 D2 2.96445 0.00000 -0.00050 -0.00035 -0.00085 2.96360 D3 2.96691 0.00001 -0.00075 -0.00034 -0.00110 2.96581 D4 -0.17831 0.00000 -0.00126 0.00002 -0.00124 -0.17955 D5 -0.02121 0.00000 -0.00008 -0.00008 -0.00017 -0.02138 D6 -3.13270 -0.00001 -0.00029 0.00026 -0.00003 -3.13273 D7 3.12161 0.00000 0.00072 -0.00048 0.00024 3.12185 D8 0.01012 -0.00001 0.00052 -0.00014 0.00038 0.01050 D9 -0.02733 0.00000 -0.00006 0.00016 0.00011 -0.02723 D10 -3.13978 0.00000 -0.00067 0.00052 -0.00014 -3.13992 D11 3.11809 0.00000 0.00047 -0.00022 0.00025 3.11834 D12 0.00564 0.00000 -0.00013 0.00014 0.00001 0.00565 D13 0.38157 0.00000 0.00027 0.00103 0.00129 0.38286 D14 2.53556 -0.00002 0.00090 0.00072 0.00162 2.53718 D15 -1.73399 -0.00002 0.00137 0.00103 0.00241 -1.73158 D16 -2.78734 0.00000 0.00084 0.00069 0.00152 -2.78582 D17 -0.63335 -0.00001 0.00147 0.00038 0.00185 -0.63150 D18 1.38028 -0.00002 0.00193 0.00069 0.00264 1.38293 D19 -0.52772 0.00000 -0.00030 -0.00171 -0.00200 -0.52972 D20 1.58668 0.00001 -0.00071 -0.00180 -0.00251 1.58417 D21 -2.67857 -0.00001 -0.00041 -0.00181 -0.00219 -2.68076 D22 -2.68997 0.00001 -0.00101 -0.00150 -0.00252 -2.69249 D23 -0.57557 0.00003 -0.00143 -0.00160 -0.00303 -0.57860 D24 1.44237 0.00000 -0.00113 -0.00161 -0.00271 1.43966 D25 1.57843 -0.00002 -0.00048 -0.00191 -0.00236 1.57607 D26 -2.59036 0.00000 -0.00090 -0.00201 -0.00287 -2.59323 D27 -0.57242 -0.00002 -0.00059 -0.00202 -0.00255 -0.57497 D28 2.65423 0.00004 -0.01855 -0.00946 -0.02800 2.62623 D29 0.48718 0.00001 -0.01854 -0.00913 -0.02766 0.45953 D30 -1.56622 0.00001 -0.01803 -0.00928 -0.02728 -1.59350 D31 0.37481 0.00000 0.00009 0.00131 0.00141 0.37621 D32 -2.79498 0.00000 0.00029 0.00100 0.00128 -2.79369 D33 -1.75463 -0.00002 0.00031 0.00146 0.00178 -1.75285 D34 1.35878 -0.00002 0.00051 0.00115 0.00165 1.36043 D35 2.51706 0.00002 -0.00082 0.00143 0.00060 2.51766 D36 -0.65273 0.00002 -0.00062 0.00111 0.00048 -0.65225 D37 0.50505 0.00001 0.00479 0.00869 0.01349 0.51854 D38 -1.68243 0.00000 0.00535 0.00872 0.01408 -1.66835 D39 2.56480 0.00002 0.00480 0.00865 0.01346 2.57827 D40 -0.06570 0.00000 0.00318 -0.00688 -0.00371 -0.06941 D41 1.89245 -0.00005 0.00249 -0.00615 -0.00369 1.88876 D42 0.22387 0.00002 0.04609 0.02235 0.06843 0.29230 D43 1.81189 -0.00006 -0.02405 -0.01394 -0.03802 1.77387 D44 -2.32925 -0.00003 -0.02431 -0.01391 -0.03822 -2.36748 D45 -0.32449 -0.00002 -0.02413 -0.01395 -0.03810 -0.36259 D46 -2.03742 0.00003 -0.00056 -0.00017 -0.00074 -2.03816 D47 2.02141 -0.00005 -0.00019 -0.00029 -0.00051 2.02090 D48 -0.00443 0.00001 0.00028 -0.00022 0.00007 -0.00436 D49 -2.28467 -0.00003 -0.00039 0.00253 0.00211 -2.28256 D50 2.03602 -0.00003 0.00041 0.00004 0.00045 2.03648 D51 -0.06516 -0.00001 -0.00064 0.00258 0.00189 -0.06328 D52 -2.02765 -0.00001 0.00017 0.00009 0.00023 -2.02743 D53 1.96567 -0.00002 -0.00099 0.00269 0.00167 1.96734 D54 0.00318 -0.00001 -0.00018 0.00020 0.00001 0.00319 D55 -0.00815 0.00001 -0.00065 -0.00005 -0.00071 -0.00885 D56 3.13697 0.00000 -0.00030 0.00004 -0.00027 3.13670 D57 3.13585 0.00001 -0.00018 -0.00013 -0.00031 3.13555 D58 -0.00221 0.00000 0.00017 -0.00004 0.00013 -0.00208 D59 0.00417 -0.00001 -0.00028 0.00017 -0.00012 0.00405 D60 -3.13563 -0.00001 0.00007 0.00011 0.00018 -3.13545 D61 -1.93730 0.00000 0.00156 -0.00041 0.00116 -1.93615 D62 -0.00071 0.00001 0.00002 -0.00010 -0.00009 -0.00079 D63 1.20691 -0.00001 0.00182 -0.00035 0.00148 1.20839 D64 -3.13968 0.00000 0.00028 -0.00004 0.00024 -3.13944 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026353 0.001800 NO RMS Displacement 0.007233 0.001200 NO Predicted change in Energy=-2.012044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082690 0.794466 -0.852309 2 6 0 0.496653 -0.295860 -1.634751 3 6 0 -0.795123 -0.628512 -1.485557 4 6 0 -1.686029 0.066476 -0.497843 5 6 0 -1.190265 1.466890 -0.090053 6 6 0 0.303391 1.608482 -0.122967 7 1 0 2.163315 0.905155 -0.892798 8 1 0 1.152751 -0.809543 -2.333367 9 1 0 -1.257207 -1.433620 -2.050951 10 1 0 -2.716137 0.142414 -0.896581 11 1 0 -1.624906 2.230466 -0.770115 12 1 0 0.708471 2.430972 0.461304 13 1 0 -1.575024 1.707873 0.925867 14 1 0 -1.756349 -0.574753 0.417045 15 6 0 -2.229014 -0.357186 2.991100 16 6 0 -0.625847 0.436213 4.418133 17 6 0 -1.257394 1.506159 3.901686 18 1 0 -3.183532 -0.733729 3.379592 19 1 0 0.173767 0.263300 5.105829 20 1 0 -1.192521 2.567855 3.996839 21 1 0 -1.949098 -0.681616 1.968774 22 8 0 -1.168673 -0.752187 3.909043 23 8 0 -2.263945 1.100791 3.009673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464399 0.000000 3 C 2.439683 1.342238 0.000000 4 C 2.884688 2.487559 1.500766 0.000000 5 C 2.489882 2.887745 2.548387 1.540531 0.000000 6 C 1.342337 2.439131 2.840339 2.544820 1.500713 7 H 1.087033 2.184192 3.384650 3.959397 3.493772 8 H 2.184327 1.087381 2.132081 3.492167 3.962869 9 H 3.446190 2.131606 1.086918 2.201436 3.501794 10 H 3.854636 3.325507 2.152095 1.107195 2.175548 11 H 3.065930 3.410415 3.061724 2.181908 1.111056 12 H 2.131613 3.445857 3.925749 3.499206 2.199692 13 H 3.325609 3.855329 3.447014 2.175651 1.112748 14 H 3.397965 3.060011 2.132308 1.119437 2.178510 15 C 5.202450 5.369499 4.708516 3.556269 3.728238 16 C 5.552027 6.199463 6.001321 5.042571 4.658820 17 C 5.346305 6.080797 5.813166 4.648900 3.992496 18 H 6.200405 6.235313 5.420815 4.232889 4.566648 19 H 6.050429 6.771435 6.721639 5.907514 5.505125 20 H 5.642316 6.539800 6.358565 5.167458 4.232590 21 H 4.396484 4.372174 3.642373 2.590955 3.070940 22 O 5.489194 5.806479 5.408932 4.512041 4.573569 23 O 5.119445 5.580521 5.035377 3.702225 3.300776 6 7 8 9 10 6 C 0.000000 7 H 2.132281 0.000000 8 H 3.384394 2.456963 0.000000 9 H 3.925172 4.302459 2.505420 0.000000 10 H 3.444616 4.938708 4.235430 2.438223 0.000000 11 H 2.126968 4.015235 4.404632 3.898881 2.359394 12 H 1.087177 2.505650 4.302152 5.011027 4.336968 13 H 2.153690 4.234038 4.939711 4.339520 2.659721 14 H 3.049698 4.389713 4.010331 2.660414 1.777958 15 C 4.469266 5.997560 6.323837 5.246466 3.949805 16 C 4.781139 6.017085 7.092113 6.763427 5.718551 17 C 4.317911 5.920264 7.074402 6.638990 5.197220 18 H 5.469233 7.037615 7.172657 5.804427 4.389959 19 H 5.400613 6.352464 7.579646 7.493112 6.662964 20 H 4.486753 6.159119 7.548419 7.252017 5.670073 21 H 3.833228 5.255319 5.305304 4.147580 3.078577 22 O 4.898656 6.075080 6.660329 5.999477 5.127278 23 O 4.081961 5.904929 6.623539 5.748624 4.047442 11 12 13 14 15 11 H 0.000000 12 H 2.645986 0.000000 13 H 1.775373 2.439886 0.000000 14 H 3.048914 3.887375 2.345668 0.000000 15 C 4.605174 4.775198 2.992884 2.626120 0.000000 16 C 5.579909 4.627739 3.835880 4.278878 2.288242 17 C 4.741878 4.068923 2.999512 4.089238 2.290254 18 H 5.332526 5.803398 3.816999 3.292235 1.097185 19 H 6.452262 5.153283 4.755748 5.139297 3.260435 20 H 4.798400 4.016530 3.211969 4.796750 3.262160 21 H 4.010840 4.361576 2.633864 1.567302 1.108494 22 O 5.567664 5.054016 3.887975 3.545546 1.457041 23 O 3.996416 4.135073 2.277149 3.128390 1.458514 16 17 18 19 20 16 C 0.000000 17 C 1.345494 0.000000 18 H 2.998181 2.999948 0.000000 19 H 1.068740 2.245636 3.904538 0.000000 20 H 2.245552 1.067924 3.904558 2.899582 0.000000 21 H 2.999983 3.000160 1.875353 3.903912 3.904423 22 O 1.402187 2.260099 2.083343 2.065346 3.321288 23 O 2.260263 1.404690 2.085173 3.322303 2.067540 21 22 23 21 H 0.000000 22 O 2.092531 0.000000 23 O 2.087959 2.332813 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.574767 -1.262506 -0.596392 2 6 0 3.193660 0.035931 -0.871160 3 6 0 2.708179 1.157314 -0.315812 4 6 0 1.501157 1.144651 0.575949 5 6 0 1.211556 -0.228113 1.212255 6 6 0 1.643955 -1.387197 0.362728 7 1 0 2.903464 -2.103528 -1.201603 8 1 0 4.054904 0.041169 -1.534959 9 1 0 3.145336 2.134820 -0.502272 10 1 0 1.604720 1.905523 1.373589 11 1 0 1.731602 -0.304056 2.191148 12 1 0 1.172829 -2.339065 0.594979 13 1 0 0.124342 -0.303226 1.437048 14 1 0 0.615835 1.456421 -0.034086 15 6 0 -1.994322 1.170694 -0.078266 16 6 0 -2.952003 -0.776337 -0.804881 17 6 0 -2.649493 -0.947671 0.494921 18 1 0 -2.617958 2.035571 0.180348 19 1 0 -3.393851 -1.360529 -1.583145 20 1 0 -2.747156 -1.725899 1.219686 21 1 0 -0.927435 1.378226 -0.296077 22 8 0 -2.582343 0.506351 -1.234055 23 8 0 -2.054079 0.211645 1.018965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030448 0.5298428 0.5092251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4511341915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003503 -0.000004 0.000861 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589761177038E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9984 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 -0.000035496 -0.000049233 0.000019519 2 6 -0.000047859 0.000040261 0.000032777 3 6 0.000089458 -0.000013206 -0.000080638 4 6 -0.000061910 0.000149709 0.000120773 5 6 0.000166170 -0.000223657 -0.000091025 6 6 -0.000091022 -0.000001119 0.000005871 7 1 0.000002757 0.000012462 -0.000029738 8 1 0.000006993 0.000004411 0.000010990 9 1 0.000010683 0.000017104 0.000044136 10 1 0.000008716 0.000013822 -0.000037853 11 1 -0.000064663 0.000083718 0.000040884 12 1 0.000034344 -0.000007403 0.000017794 13 1 -0.000052657 0.000158049 -0.000051163 14 1 -0.000027193 -0.000233642 -0.000097485 15 6 -0.000240866 -0.000541935 0.000007842 16 6 -0.000007211 0.000084093 -0.000055532 17 6 0.000012271 -0.000088689 0.000099327 18 1 0.000063497 0.000101384 0.000051182 19 1 -0.000013318 -0.000025126 0.000008970 20 1 -0.000003694 -0.000020759 -0.000034869 21 1 0.000180027 0.000119175 -0.000044746 22 8 0.000031981 0.000040890 0.000059368 23 8 0.000038994 0.000379691 0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541935 RMS 0.000112519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320790 RMS 0.000045541 Search for a local minimum. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -2.22D-06 DEPred=-2.01D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.5227D+00 3.2961D-01 Trust test= 1.10D+00 RLast= 1.10D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00012 0.00057 0.00106 0.00204 0.00717 Eigenvalues --- 0.01088 0.01406 0.01646 0.01935 0.02045 Eigenvalues --- 0.02193 0.02274 0.02339 0.02661 0.02775 Eigenvalues --- 0.03300 0.03767 0.04120 0.04765 0.05155 Eigenvalues --- 0.05981 0.06269 0.06955 0.07314 0.07819 Eigenvalues --- 0.08336 0.09709 0.10137 0.13068 0.15116 Eigenvalues --- 0.15944 0.16001 0.16006 0.16027 0.16443 Eigenvalues --- 0.17006 0.18650 0.20437 0.21975 0.22372 Eigenvalues --- 0.27072 0.30281 0.31502 0.31884 0.33396 Eigenvalues --- 0.33559 0.33900 0.34134 0.34472 0.34984 Eigenvalues --- 0.35062 0.35105 0.35248 0.36109 0.36187 Eigenvalues --- 0.38898 0.39449 0.44248 0.46327 0.54153 Eigenvalues --- 0.55493 0.59510 0.67615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.80980362D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.97638 -2.50415 0.15230 -0.15910 0.53456 Iteration 1 RMS(Cart)= 0.00669897 RMS(Int)= 0.00007893 Iteration 2 RMS(Cart)= 0.00009013 RMS(Int)= 0.00006042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76731 -0.00007 0.00005 0.00002 0.00005 2.76737 R2 2.53665 -0.00003 -0.00001 0.00004 0.00002 2.53667 R3 2.05419 0.00001 0.00001 0.00000 0.00002 2.05421 R4 2.53646 -0.00007 0.00004 -0.00003 0.00001 2.53648 R5 2.05485 0.00000 -0.00004 0.00001 -0.00003 2.05482 R6 2.83604 0.00004 0.00009 -0.00007 0.00004 2.83607 R7 2.05398 -0.00004 0.00001 -0.00003 -0.00001 2.05397 R8 2.91118 0.00001 0.00003 -0.00015 -0.00014 2.91104 R9 2.09229 0.00001 -0.00001 0.00003 0.00002 2.09231 R10 2.11543 0.00009 -0.00024 -0.00009 -0.00028 2.11515 R11 2.83594 -0.00006 0.00004 -0.00002 0.00003 2.83597 R12 2.09959 0.00006 0.00004 0.00009 0.00013 2.09972 R13 2.10279 0.00001 -0.00011 0.00005 -0.00015 2.10264 R14 2.05447 0.00002 -0.00009 0.00000 -0.00009 2.05438 R15 4.30319 0.00001 -0.00433 -0.00016 -0.00456 4.29863 R16 2.96177 0.00007 -0.00048 0.00508 0.00467 2.96644 R17 2.07338 -0.00007 0.00008 -0.00010 -0.00002 2.07336 R18 2.09475 0.00013 -0.00005 -0.00005 -0.00003 2.09472 R19 2.75341 0.00003 0.00034 -0.00010 0.00025 2.75366 R20 2.75619 0.00032 -0.00024 0.00003 -0.00017 2.75603 R21 2.54261 -0.00005 0.00001 0.00005 0.00003 2.54265 R22 2.01963 0.00000 0.00004 0.00002 0.00006 2.01969 R23 2.64975 0.00001 -0.00021 -0.00018 -0.00041 2.64934 R24 2.01808 -0.00002 -0.00012 -0.00004 -0.00016 2.01793 R25 2.65448 0.00000 0.00035 -0.00006 0.00029 2.65477 A1 2.10539 0.00001 -0.00002 -0.00001 -0.00006 2.10533 A2 2.04176 -0.00001 -0.00002 0.00001 0.00000 2.04176 A3 2.13604 0.00000 0.00004 0.00000 0.00005 2.13609 A4 2.10631 0.00001 -0.00007 -0.00002 -0.00009 2.10622 A5 2.04154 -0.00002 0.00001 0.00003 0.00004 2.04158 A6 2.13534 0.00001 0.00006 -0.00001 0.00004 2.13538 A7 2.12905 0.00000 -0.00023 -0.00005 -0.00025 2.12879 A8 2.13519 0.00001 0.00002 0.00005 0.00006 2.13525 A9 2.01862 -0.00002 0.00021 -0.00001 0.00019 2.01880 A10 1.98684 -0.00003 -0.00055 0.00003 -0.00058 1.98626 A11 1.92522 0.00001 0.00032 -0.00013 0.00021 1.92542 A12 1.88589 -0.00006 -0.00002 -0.00028 -0.00028 1.88561 A13 1.90963 -0.00001 -0.00009 0.00001 -0.00007 1.90956 A14 1.90137 0.00008 0.00013 0.00037 0.00062 1.90200 A15 1.84956 0.00001 0.00026 0.00000 0.00016 1.84973 A16 1.98260 -0.00001 -0.00034 -0.00006 -0.00037 1.98223 A17 1.91434 0.00002 -0.00021 0.00008 -0.00016 1.91418 A18 1.90421 0.00007 0.00009 0.00023 0.00038 1.90458 A19 1.88714 0.00002 -0.00004 -0.00007 -0.00010 1.88703 A20 1.92169 -0.00003 0.00008 0.00034 0.00030 1.92199 A21 1.84910 -0.00007 0.00047 -0.00055 -0.00003 1.84907 A22 2.13238 0.00001 -0.00037 -0.00005 -0.00043 2.13195 A23 2.13467 -0.00003 0.00034 -0.00006 0.00028 2.13495 A24 2.01577 0.00003 0.00002 0.00013 0.00015 2.01592 A25 2.65161 -0.00003 -0.00089 0.00067 -0.00036 2.65124 A26 2.59816 -0.00012 -0.00377 -0.00277 -0.00631 2.59185 A27 2.03286 0.00007 -0.00042 0.00034 -0.00021 2.03265 A28 1.89336 0.00000 -0.00015 -0.00006 -0.00021 1.89315 A29 1.89412 -0.00003 0.00037 -0.00004 0.00033 1.89445 A30 1.89433 0.00004 0.00037 -0.00047 -0.00007 1.89426 A31 1.88637 -0.00002 -0.00009 0.00006 0.00011 1.88648 A32 1.85501 -0.00007 -0.00005 0.00018 0.00008 1.85509 A33 2.38448 0.00000 -0.00055 -0.00017 -0.00072 2.38377 A34 1.93146 0.00004 0.00018 0.00009 0.00026 1.93172 A35 1.96724 -0.00005 0.00037 0.00009 0.00046 1.96770 A36 2.38599 0.00000 0.00026 0.00006 0.00032 2.38630 A37 1.92901 0.00004 -0.00020 0.00003 -0.00018 1.92884 A38 1.96818 -0.00005 -0.00006 -0.00008 -0.00014 1.96804 A39 2.74974 0.00001 -0.00008 0.00165 0.00168 2.75141 A40 1.85532 0.00003 -0.00003 -0.00012 -0.00012 1.85520 A41 1.82100 0.00001 -0.00201 -0.00099 -0.00296 1.81804 A42 1.86229 0.00003 0.00541 0.00237 0.00765 1.86995 A43 1.85397 -0.00005 0.00011 -0.00017 -0.00005 1.85392 D1 -0.17423 -0.00001 -0.00114 -0.00005 -0.00118 -0.17542 D2 2.96360 -0.00001 -0.00114 0.00006 -0.00111 2.96249 D3 2.96581 0.00001 -0.00107 -0.00043 -0.00149 2.96432 D4 -0.17955 0.00001 -0.00108 -0.00033 -0.00141 -0.18096 D5 -0.02138 0.00001 -0.00032 -0.00016 -0.00046 -0.02184 D6 -3.13273 0.00001 0.00014 -0.00083 -0.00067 -3.13340 D7 3.12185 -0.00001 -0.00039 0.00025 -0.00014 3.12172 D8 0.01050 -0.00001 0.00007 -0.00042 -0.00035 0.01015 D9 -0.02723 -0.00001 0.00008 0.00004 0.00008 -0.02714 D10 -3.13992 0.00000 0.00015 0.00021 0.00032 -3.13960 D11 3.11834 -0.00001 0.00008 -0.00007 0.00000 3.11834 D12 0.00565 0.00000 0.00015 0.00010 0.00024 0.00589 D13 0.38286 0.00002 0.00214 0.00019 0.00236 0.38522 D14 2.53718 -0.00001 0.00187 0.00012 0.00200 2.53918 D15 -1.73158 -0.00002 0.00234 -0.00010 0.00214 -1.72944 D16 -2.78582 0.00001 0.00207 0.00003 0.00213 -2.78369 D17 -0.63150 -0.00002 0.00180 -0.00004 0.00177 -0.62973 D18 1.38293 -0.00003 0.00227 -0.00026 0.00191 1.38484 D19 -0.52972 -0.00001 -0.00334 -0.00037 -0.00371 -0.53343 D20 1.58417 0.00002 -0.00377 -0.00045 -0.00421 1.57996 D21 -2.68076 -0.00001 -0.00328 -0.00094 -0.00413 -2.68489 D22 -2.69249 0.00001 -0.00329 -0.00023 -0.00351 -2.69599 D23 -0.57860 0.00004 -0.00373 -0.00031 -0.00401 -0.58261 D24 1.43966 0.00000 -0.00323 -0.00080 -0.00392 1.43573 D25 1.57607 -0.00005 -0.00363 -0.00044 -0.00401 1.57206 D26 -2.59323 -0.00001 -0.00406 -0.00052 -0.00451 -2.59774 D27 -0.57497 -0.00005 -0.00357 -0.00101 -0.00442 -0.57940 D28 2.62623 -0.00001 -0.02080 -0.00486 -0.02554 2.60069 D29 0.45953 0.00001 -0.02020 -0.00495 -0.02504 0.43449 D30 -1.59350 -0.00003 -0.02029 -0.00515 -0.02536 -1.61885 D31 0.37621 0.00001 0.00257 0.00035 0.00292 0.37914 D32 -2.79369 0.00000 0.00215 0.00098 0.00312 -2.79057 D33 -1.75285 -0.00003 0.00309 0.00035 0.00345 -1.74940 D34 1.36043 -0.00003 0.00266 0.00097 0.00365 1.36408 D35 2.51766 0.00006 0.00251 0.00086 0.00338 2.52103 D36 -0.65225 0.00006 0.00209 0.00148 0.00358 -0.64867 D37 0.51854 -0.00002 0.01914 0.01031 0.02954 0.54809 D38 -1.66835 -0.00003 0.01945 0.01000 0.02954 -1.63881 D39 2.57827 0.00001 0.01919 0.01022 0.02952 2.60779 D40 -0.06941 -0.00001 -0.01569 -0.01198 -0.02765 -0.09706 D41 1.88876 -0.00004 -0.01427 -0.01165 -0.02593 1.86283 D42 0.29230 0.00000 0.04551 0.00729 0.05276 0.34506 D43 1.77387 -0.00004 -0.02704 -0.00507 -0.03217 1.74170 D44 -2.36748 0.00004 -0.02725 -0.00529 -0.03266 -2.40013 D45 -0.36259 -0.00004 -0.02717 -0.00529 -0.03255 -0.39513 D46 -2.03816 0.00006 -0.00074 -0.00099 -0.00173 -2.03989 D47 2.02090 -0.00005 -0.00035 -0.00105 -0.00128 2.01962 D48 -0.00436 -0.00001 -0.00040 -0.00098 -0.00141 -0.00577 D49 -2.28256 -0.00003 0.00558 0.00307 0.00852 -2.27404 D50 2.03648 -0.00005 0.00035 0.00091 0.00126 2.03773 D51 -0.06328 0.00003 0.00524 0.00350 0.00855 -0.05473 D52 -2.02743 0.00001 0.00001 0.00134 0.00129 -2.02614 D53 1.96734 0.00003 0.00560 0.00307 0.00856 1.97590 D54 0.00319 0.00000 0.00037 0.00091 0.00130 0.00449 D55 -0.00885 0.00002 -0.00037 0.00041 0.00004 -0.00881 D56 3.13670 0.00001 -0.00007 0.00022 0.00016 3.13686 D57 3.13555 0.00000 -0.00036 0.00007 -0.00031 3.13524 D58 -0.00208 -0.00001 -0.00006 -0.00012 -0.00019 -0.00227 D59 0.00405 0.00001 0.00029 0.00070 0.00102 0.00507 D60 -3.13545 0.00000 0.00030 0.00044 0.00076 -3.13469 D61 -1.93615 0.00000 -0.00028 -0.00034 -0.00063 -1.93677 D62 -0.00079 0.00000 -0.00020 -0.00051 -0.00072 -0.00151 D63 1.20839 -0.00001 -0.00006 -0.00047 -0.00054 1.20785 D64 -3.13944 -0.00001 0.00002 -0.00065 -0.00063 -3.14007 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.029624 0.001800 NO RMS Displacement 0.006758 0.001200 NO Predicted change in Energy=-5.867882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080204 0.791049 -0.842913 2 6 0 0.496346 -0.295829 -1.631807 3 6 0 -0.796480 -0.627410 -1.489402 4 6 0 -1.690576 0.065490 -0.503077 5 6 0 -1.195620 1.465011 -0.091531 6 6 0 0.298452 1.604200 -0.115210 7 1 0 2.161259 0.899728 -0.877121 8 1 0 1.154893 -0.807871 -2.329297 9 1 0 -1.257058 -1.430129 -2.059392 10 1 0 -2.719442 0.142496 -0.904832 11 1 0 -1.624737 2.229327 -0.774372 12 1 0 0.701612 2.423837 0.474293 13 1 0 -1.586548 1.706525 0.921819 14 1 0 -1.763618 -0.577796 0.409972 15 6 0 -2.222935 -0.354450 2.988853 16 6 0 -0.621053 0.438346 4.417401 17 6 0 -1.252997 1.508556 3.901940 18 1 0 -3.177387 -0.732827 3.375686 19 1 0 0.178604 0.265830 5.105198 20 1 0 -1.188875 2.570134 3.997971 21 1 0 -1.941506 -0.677300 1.966456 22 8 0 -1.163202 -0.749789 3.907568 23 8 0 -2.259360 1.103376 3.009392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464428 0.000000 3 C 2.439655 1.342245 0.000000 4 C 2.884293 2.487410 1.500785 0.000000 5 C 2.489613 2.887170 2.547858 1.540457 0.000000 6 C 1.342350 2.439127 2.840311 2.544465 1.500728 7 H 1.087041 2.184226 3.384561 3.958849 3.493613 8 H 2.184367 1.087366 2.132099 3.492067 3.962133 9 H 3.446194 2.131640 1.086912 2.201575 3.501155 10 H 3.855096 3.325945 2.152269 1.107205 2.175440 11 H 3.064319 3.407433 3.059122 2.181771 1.111123 12 H 2.131751 3.445922 3.925619 3.498516 2.199771 13 H 3.326251 3.856018 3.447528 2.175809 1.112669 14 H 3.395701 3.058725 2.132004 1.119290 2.178804 15 C 5.187034 5.361755 4.707871 3.557152 3.722174 16 C 5.539817 6.195200 6.004742 5.049158 4.659896 17 C 5.335941 6.077694 5.816986 4.655974 3.994121 18 H 6.184323 6.225934 5.417464 4.229979 4.558452 19 H 6.038937 6.767839 6.725877 5.914957 5.507496 20 H 5.634538 6.538204 6.363139 5.175363 4.236198 21 H 4.379422 4.363042 3.640952 2.591003 3.062867 22 O 5.474862 5.800418 5.410799 4.516258 4.571562 23 O 5.107886 5.576058 5.037340 3.706503 3.298189 6 7 8 9 10 6 C 0.000000 7 H 2.132332 0.000000 8 H 3.384340 2.457127 0.000000 9 H 3.925126 4.302428 2.505507 0.000000 10 H 3.444963 4.939170 4.235891 2.438180 0.000000 11 H 2.126955 4.013995 4.400990 3.895906 2.360140 12 H 1.087132 2.505953 4.302269 5.010888 4.337062 13 H 2.153863 4.234757 4.940388 4.339905 2.658249 14 H 3.047796 4.386837 4.009269 2.660984 1.777957 15 C 4.452966 5.978283 6.316489 5.251170 3.956546 16 C 4.769619 5.998841 7.086957 6.770860 5.728606 17 C 4.307393 5.904849 7.070508 6.646305 5.207844 18 H 5.452477 7.018030 7.163875 5.806373 4.393033 19 H 5.390570 6.334105 7.574806 7.501250 6.673405 20 H 4.479222 6.146559 7.545760 7.259367 5.680981 21 H 3.815231 5.235038 5.297002 4.152430 3.085700 22 O 4.884714 6.055262 6.653978 6.006354 5.135878 23 O 4.068952 5.889680 6.619033 5.754636 4.056614 11 12 13 14 15 11 H 0.000000 12 H 2.647432 0.000000 13 H 1.775344 2.439363 0.000000 14 H 3.049902 3.884752 2.347650 0.000000 15 C 4.603869 4.753406 2.987513 2.628970 0.000000 16 C 5.582965 4.608657 3.841816 4.289229 2.288078 17 C 4.746114 4.050555 3.005257 4.099688 2.290262 18 H 5.329921 5.781802 3.808237 3.289109 1.097172 19 H 6.455749 5.135739 4.763614 5.150638 3.260529 20 H 4.804309 4.001456 3.219733 4.807654 3.262023 21 H 4.007613 4.339317 2.626762 1.569773 1.108480 22 O 5.568546 5.033568 3.889395 3.552922 1.457176 23 O 3.998423 4.115544 2.274737 3.135137 1.458426 16 17 18 19 20 16 C 0.000000 17 C 1.345512 0.000000 18 H 2.998609 3.000669 0.000000 19 H 1.068774 2.245368 3.905278 0.000000 20 H 2.245632 1.067840 3.905249 2.899270 0.000000 21 H 2.999232 2.999685 1.875210 3.903339 3.903759 22 O 1.401970 2.260136 2.083296 2.065489 3.321253 23 O 2.260266 1.404842 2.085326 3.322281 2.067513 21 22 23 21 H 0.000000 22 O 2.092588 0.000000 23 O 2.087954 2.332917 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.561542 -1.271327 -0.589551 2 6 0 3.190524 0.020426 -0.872929 3 6 0 2.714551 1.148992 -0.323920 4 6 0 1.508436 1.150953 0.569186 5 6 0 1.211613 -0.215200 1.216124 6 6 0 1.631775 -1.382876 0.372215 7 1 0 2.881811 -2.118367 -1.190891 8 1 0 4.051011 0.014749 -1.537681 9 1 0 3.159030 2.121900 -0.516970 10 1 0 1.617625 1.917098 1.361021 11 1 0 1.736037 -0.288375 2.192966 12 1 0 1.152705 -2.329183 0.610650 13 1 0 0.125112 -0.280930 1.446835 14 1 0 0.624770 1.463706 -0.042476 15 6 0 -1.987372 1.170282 -0.088297 16 6 0 -2.952416 -0.779081 -0.798208 17 6 0 -2.650841 -0.940490 0.503100 18 1 0 -2.606898 2.040440 0.162301 19 1 0 -3.396286 -1.368844 -1.571147 20 1 0 -2.751316 -1.711939 1.234573 21 1 0 -0.919592 1.370983 -0.308060 22 8 0 -2.578605 0.498464 -1.238282 23 8 0 -2.051506 0.221372 1.017353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029522 0.5306222 0.5101767 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5240534118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004206 -0.000130 0.001054 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589797005409E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9984 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 -0.000011237 -0.000046234 0.000031031 2 6 -0.000046042 0.000049454 0.000029491 3 6 0.000102961 -0.000039975 -0.000106950 4 6 -0.000084488 0.000139456 0.000063631 5 6 0.000144054 -0.000180988 -0.000116172 6 6 -0.000095132 -0.000032819 0.000007049 7 1 -0.000004625 0.000014156 -0.000031600 8 1 0.000011833 0.000001983 0.000009700 9 1 0.000007583 0.000024852 0.000044261 10 1 0.000013115 -0.000001375 -0.000030849 11 1 -0.000058338 0.000079962 0.000057937 12 1 0.000044200 0.000006241 0.000006075 13 1 -0.000040210 0.000161543 -0.000021037 14 1 -0.000029067 -0.000206910 -0.000022471 15 6 -0.000217278 -0.000617177 -0.000004024 16 6 0.000051042 0.000219072 0.000026694 17 6 -0.000067620 -0.000161001 0.000026634 18 1 0.000058425 0.000129719 0.000063297 19 1 -0.000021484 -0.000061469 0.000001149 20 1 0.000008740 0.000006421 -0.000024961 21 1 0.000162381 0.000110617 -0.000049257 22 8 -0.000007957 0.000005690 -0.000013175 23 8 0.000079143 0.000398781 0.000053547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617177 RMS 0.000119308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338212 RMS 0.000047811 Search for a local minimum. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -3.58D-06 DEPred=-5.87D-07 R= 6.11D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.5227D+00 3.3622D-01 Trust test= 6.11D+00 RLast= 1.12D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00048 0.00100 0.00206 0.00707 Eigenvalues --- 0.01040 0.01413 0.01646 0.01936 0.02041 Eigenvalues --- 0.02175 0.02273 0.02324 0.02624 0.02762 Eigenvalues --- 0.03258 0.03717 0.04135 0.04701 0.05001 Eigenvalues --- 0.05929 0.06323 0.06834 0.07316 0.07768 Eigenvalues --- 0.08359 0.09738 0.10050 0.12910 0.15329 Eigenvalues --- 0.15981 0.16001 0.16025 0.16028 0.16600 Eigenvalues --- 0.17019 0.18637 0.20446 0.21999 0.22556 Eigenvalues --- 0.26949 0.30325 0.31558 0.31885 0.33305 Eigenvalues --- 0.33664 0.33854 0.34162 0.34441 0.34986 Eigenvalues --- 0.35092 0.35109 0.35255 0.36154 0.36184 Eigenvalues --- 0.38833 0.39561 0.43911 0.46969 0.54169 Eigenvalues --- 0.54771 0.59675 0.64612 Eigenvalue 1 is 7.92D-05 Eigenvector: D42 D45 D43 D44 D28 1 -0.57546 0.32135 0.32098 0.32096 0.26738 D30 D29 D38 D39 D37 1 0.26433 0.26431 -0.18706 -0.18508 -0.18446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.72365666D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.75150 -1.55120 -1.22160 0.71081 0.31049 Iteration 1 RMS(Cart)= 0.00995830 RMS(Int)= 0.00020490 Iteration 2 RMS(Cart)= 0.00023803 RMS(Int)= 0.00016351 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76737 -0.00007 -0.00003 0.00000 -0.00008 2.76729 R2 2.53667 -0.00003 0.00003 -0.00003 -0.00003 2.53664 R3 2.05421 0.00000 0.00005 -0.00005 0.00000 2.05421 R4 2.53648 -0.00006 -0.00004 0.00000 -0.00005 2.53643 R5 2.05482 0.00000 -0.00003 0.00002 -0.00001 2.05482 R6 2.83607 0.00007 0.00029 0.00024 0.00056 2.83663 R7 2.05397 -0.00004 -0.00012 -0.00004 -0.00016 2.05381 R8 2.91104 0.00004 -0.00024 0.00013 -0.00018 2.91086 R9 2.09231 0.00000 0.00003 -0.00009 -0.00005 2.09226 R10 2.11515 0.00012 -0.00020 0.00013 0.00001 2.11516 R11 2.83597 -0.00004 -0.00017 0.00008 -0.00008 2.83589 R12 2.09972 0.00004 0.00035 -0.00006 0.00029 2.10001 R13 2.10264 0.00004 -0.00011 0.00007 -0.00022 2.10242 R14 2.05438 0.00002 -0.00005 -0.00002 -0.00006 2.05432 R15 4.29863 0.00002 -0.00575 -0.00462 -0.01052 4.28811 R16 2.96644 0.00005 0.01009 -0.00344 0.00681 2.97326 R17 2.07336 -0.00007 -0.00028 -0.00004 -0.00032 2.07303 R18 2.09472 0.00012 0.00016 -0.00013 0.00022 2.09495 R19 2.75366 0.00000 0.00040 -0.00011 0.00032 2.75398 R20 2.75603 0.00034 0.00063 0.00017 0.00095 2.75697 R21 2.54265 -0.00006 -0.00008 -0.00005 -0.00019 2.54246 R22 2.01969 -0.00001 0.00011 -0.00002 0.00009 2.01978 R23 2.64934 0.00008 -0.00055 0.00030 -0.00028 2.64906 R24 2.01793 0.00000 -0.00024 0.00015 -0.00009 2.01784 R25 2.65477 -0.00006 0.00029 -0.00018 0.00011 2.65488 A1 2.10533 0.00001 -0.00008 -0.00006 -0.00019 2.10514 A2 2.04176 -0.00001 -0.00003 0.00003 0.00002 2.04179 A3 2.13609 0.00000 0.00011 0.00003 0.00017 2.13626 A4 2.10622 0.00001 -0.00003 -0.00005 -0.00008 2.10614 A5 2.04158 -0.00002 -0.00003 0.00000 -0.00003 2.04155 A6 2.13538 0.00001 0.00006 0.00005 0.00011 2.13549 A7 2.12879 0.00000 -0.00022 -0.00011 -0.00025 2.12855 A8 2.13525 0.00002 0.00016 0.00010 0.00022 2.13547 A9 2.01880 -0.00002 0.00005 0.00002 0.00002 2.01882 A10 1.98626 -0.00003 -0.00098 -0.00018 -0.00131 1.98494 A11 1.92542 0.00000 -0.00003 0.00006 0.00006 1.92548 A12 1.88561 -0.00004 -0.00064 -0.00026 -0.00081 1.88480 A13 1.90956 0.00000 -0.00014 0.00018 0.00009 1.90966 A14 1.90200 0.00006 0.00138 0.00024 0.00188 1.90388 A15 1.84973 0.00000 0.00053 -0.00004 0.00022 1.84994 A16 1.98223 -0.00002 -0.00016 -0.00035 -0.00041 1.98183 A17 1.91418 0.00003 -0.00001 -0.00004 -0.00015 1.91403 A18 1.90458 0.00007 0.00100 0.00056 0.00173 1.90631 A19 1.88703 0.00002 -0.00002 0.00003 0.00004 1.88707 A20 1.92199 -0.00003 0.00032 -0.00007 -0.00011 1.92188 A21 1.84907 -0.00007 -0.00123 -0.00013 -0.00118 1.84788 A22 2.13195 0.00002 -0.00063 0.00005 -0.00059 2.13136 A23 2.13495 -0.00005 0.00021 -0.00012 0.00009 2.13504 A24 2.01592 0.00003 0.00043 0.00006 0.00049 2.01641 A25 2.65124 -0.00003 -0.00087 -0.00068 -0.00202 2.64922 A26 2.59185 -0.00009 -0.01048 -0.00236 -0.01238 2.57947 A27 2.03265 0.00009 0.00091 0.00060 0.00116 2.03382 A28 1.89315 0.00001 -0.00046 0.00032 -0.00014 1.89301 A29 1.89445 -0.00004 -0.00017 -0.00034 -0.00051 1.89394 A30 1.89426 0.00004 0.00000 -0.00005 0.00008 1.89435 A31 1.88648 -0.00002 -0.00018 -0.00037 -0.00020 1.88628 A32 1.85509 -0.00008 -0.00019 -0.00023 -0.00055 1.85454 A33 2.38377 0.00006 -0.00074 0.00053 -0.00020 2.38357 A34 1.93172 0.00001 0.00039 -0.00025 0.00012 1.93184 A35 1.96770 -0.00007 0.00035 -0.00028 0.00008 1.96778 A36 2.38630 -0.00002 0.00051 -0.00019 0.00032 2.38662 A37 1.92884 0.00006 -0.00011 0.00012 0.00002 1.92886 A38 1.96804 -0.00004 -0.00040 0.00007 -0.00034 1.96770 A39 2.75141 0.00001 0.00202 0.00124 0.00330 2.75472 A40 1.85520 0.00004 0.00002 0.00022 0.00034 1.85554 A41 1.81804 0.00001 -0.00373 0.00000 -0.00359 1.81445 A42 1.86995 0.00003 0.01098 0.00276 0.01336 1.88331 A43 1.85392 -0.00003 -0.00012 0.00014 0.00006 1.85398 D1 -0.17542 -0.00001 -0.00102 -0.00092 -0.00194 -0.17735 D2 2.96249 -0.00001 -0.00100 -0.00046 -0.00150 2.96099 D3 2.96432 0.00001 -0.00143 0.00000 -0.00139 2.96293 D4 -0.18096 0.00002 -0.00140 0.00046 -0.00095 -0.18191 D5 -0.02184 0.00001 -0.00118 0.00029 -0.00083 -0.02266 D6 -3.13340 0.00001 -0.00163 0.00122 -0.00036 -3.13376 D7 3.12172 -0.00002 -0.00075 -0.00069 -0.00141 3.12031 D8 0.01015 -0.00001 -0.00120 0.00025 -0.00094 0.00921 D9 -0.02714 -0.00001 0.00015 0.00025 0.00032 -0.02683 D10 -3.13960 0.00000 0.00064 0.00028 0.00083 -3.13876 D11 3.11834 -0.00001 0.00012 -0.00024 -0.00015 3.11820 D12 0.00589 0.00000 0.00061 -0.00021 0.00037 0.00626 D13 0.38522 0.00002 0.00252 0.00093 0.00351 0.38873 D14 2.53918 0.00000 0.00159 0.00109 0.00271 2.54189 D15 -1.72944 -0.00001 0.00185 0.00093 0.00254 -1.72689 D16 -2.78369 0.00001 0.00207 0.00090 0.00303 -2.78066 D17 -0.62973 -0.00001 0.00114 0.00106 0.00223 -0.62749 D18 1.38484 -0.00002 0.00140 0.00090 0.00207 1.38691 D19 -0.53343 -0.00001 -0.00442 -0.00138 -0.00581 -0.53924 D20 1.57996 0.00003 -0.00456 -0.00161 -0.00615 1.57381 D21 -2.68489 -0.00001 -0.00548 -0.00147 -0.00668 -2.69157 D22 -2.69599 0.00001 -0.00357 -0.00147 -0.00501 -2.70101 D23 -0.58261 0.00004 -0.00371 -0.00170 -0.00535 -0.58795 D24 1.43573 0.00000 -0.00462 -0.00156 -0.00588 1.42985 D25 1.57206 -0.00003 -0.00490 -0.00166 -0.00637 1.56569 D26 -2.59774 0.00000 -0.00504 -0.00189 -0.00670 -2.60444 D27 -0.57940 -0.00003 -0.00595 -0.00175 -0.00723 -0.58663 D28 2.60069 -0.00001 -0.03532 0.00109 -0.03391 2.56678 D29 0.43449 0.00001 -0.03457 0.00133 -0.03296 0.40153 D30 -1.61885 -0.00002 -0.03539 0.00101 -0.03413 -1.65299 D31 0.37914 0.00001 0.00399 0.00086 0.00483 0.38397 D32 -2.79057 0.00000 0.00441 -0.00003 0.00439 -2.78618 D33 -1.74940 -0.00003 0.00412 0.00111 0.00526 -1.74414 D34 1.36408 -0.00004 0.00454 0.00023 0.00482 1.36890 D35 2.52103 0.00006 0.00542 0.00129 0.00671 2.52775 D36 -0.64867 0.00005 0.00584 0.00040 0.00627 -0.64240 D37 0.54809 -0.00002 0.04241 0.00254 0.04520 0.59328 D38 -1.63881 -0.00002 0.04171 0.00264 0.04459 -1.59422 D39 2.60779 0.00001 0.04224 0.00271 0.04525 2.65304 D40 -0.09706 -0.00001 -0.04124 -0.00412 -0.04533 -0.14239 D41 1.86283 -0.00002 -0.03861 -0.00286 -0.04150 1.82133 D42 0.34506 0.00000 0.06669 0.00425 0.07081 0.41587 D43 1.74170 -0.00005 -0.03946 -0.00796 -0.04763 1.69406 D44 -2.40013 0.00005 -0.03942 -0.00715 -0.04691 -2.44704 D45 -0.39513 -0.00004 -0.03973 -0.00763 -0.04762 -0.44275 D46 -2.03989 0.00009 -0.00108 0.00068 -0.00041 -2.04029 D47 2.01962 -0.00005 -0.00191 -0.00025 -0.00183 2.01779 D48 -0.00577 0.00000 -0.00161 0.00032 -0.00135 -0.00712 D49 -2.27404 -0.00003 0.01135 0.00308 0.01404 -2.26000 D50 2.03773 -0.00006 0.00072 -0.00006 0.00064 2.03837 D51 -0.05473 0.00003 0.01225 0.00334 0.01502 -0.03971 D52 -2.02614 0.00001 0.00163 0.00021 0.00162 -2.02452 D53 1.97590 0.00002 0.01206 0.00299 0.01474 1.99064 D54 0.00449 0.00000 0.00144 -0.00015 0.00134 0.00583 D55 -0.00881 0.00001 0.00060 0.00025 0.00087 -0.00795 D56 3.13686 0.00001 0.00039 0.00017 0.00057 3.13743 D57 3.13524 0.00001 -0.00008 0.00040 0.00027 3.13552 D58 -0.00227 0.00000 -0.00029 0.00032 -0.00002 -0.00230 D59 0.00507 0.00000 0.00121 -0.00040 0.00089 0.00595 D60 -3.13469 0.00000 0.00070 -0.00029 0.00044 -3.13425 D61 -1.93677 -0.00001 -0.00120 -0.00135 -0.00258 -1.93935 D62 -0.00151 0.00000 -0.00075 -0.00010 -0.00084 -0.00235 D63 1.20785 -0.00001 -0.00136 -0.00141 -0.00280 1.20505 D64 -3.14007 0.00000 -0.00090 -0.00016 -0.00107 -3.14114 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.042504 0.001800 NO RMS Displacement 0.010108 0.001200 NO Predicted change in Energy=-2.063735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076102 0.787216 -0.828877 2 6 0 0.496496 -0.294849 -1.627390 3 6 0 -0.797410 -0.626209 -1.494866 4 6 0 -1.697118 0.062569 -0.510309 5 6 0 -1.204439 1.461233 -0.093520 6 6 0 0.289956 1.598142 -0.103457 7 1 0 2.157532 0.894505 -0.854629 8 1 0 1.159194 -0.803761 -2.323232 9 1 0 -1.255004 -1.425827 -2.071423 10 1 0 -2.724070 0.140107 -0.916758 11 1 0 -1.626197 2.226325 -0.780321 12 1 0 0.689698 2.414108 0.493357 13 1 0 -1.604277 1.704750 0.915737 14 1 0 -1.773638 -0.584678 0.399656 15 6 0 -2.215288 -0.349315 2.985140 16 6 0 -0.614027 0.440177 4.416705 17 6 0 -1.243764 1.511778 3.901699 18 1 0 -3.170679 -0.726610 3.370222 19 1 0 0.184559 0.265960 5.105391 20 1 0 -1.178123 2.573164 3.998329 21 1 0 -1.931930 -0.670701 1.962687 22 8 0 -1.157518 -0.746597 3.905543 23 8 0 -2.250081 1.109019 3.007910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464388 0.000000 3 C 2.439541 1.342220 0.000000 4 C 2.883982 2.487481 1.501081 0.000000 5 C 2.489160 2.886133 2.546932 1.540360 0.000000 6 C 1.342334 2.438944 2.840092 2.544008 1.500686 7 H 1.087044 2.184208 3.384399 3.958409 3.493325 8 H 2.184310 1.087362 2.132139 3.492240 3.960881 9 H 3.446090 2.131673 1.086830 2.201787 3.499968 10 H 3.855877 3.326594 2.152550 1.107178 2.175402 11 H 3.061994 3.402891 3.055227 2.181691 1.111278 12 H 2.131757 3.445772 3.925309 3.497710 2.200034 13 H 3.327158 3.857349 3.448973 2.176921 1.112552 14 H 3.392993 3.057192 2.131657 1.119294 2.180129 15 C 5.164463 5.350904 4.707176 3.557571 3.711880 16 C 5.522056 6.189072 6.009783 5.058769 4.661896 17 C 5.318375 6.071510 5.821781 4.665999 3.995732 18 H 6.161108 6.213752 5.414016 4.225245 4.544256 19 H 6.023462 6.763294 6.732282 5.926058 5.512411 20 H 5.618991 6.532884 6.368369 5.186546 4.240320 21 H 4.355068 4.350537 3.639202 2.590083 3.049980 22 O 5.454940 5.792511 5.413741 4.521688 4.568284 23 O 5.088024 5.567813 5.039471 3.711965 3.291852 6 7 8 9 10 6 C 0.000000 7 H 2.132417 0.000000 8 H 3.384097 2.457148 0.000000 9 H 3.924816 4.302317 2.505739 0.000000 10 H 3.445530 4.939941 4.236602 2.437940 0.000000 11 H 2.127064 4.011965 4.395497 3.891393 2.361407 12 H 1.087098 2.506152 4.302126 5.010496 4.337432 13 H 2.153657 4.235788 4.941692 4.341155 2.657082 14 H 3.045692 4.383526 4.007945 2.661342 1.778083 15 C 4.428122 5.950837 6.306542 5.258312 3.965249 16 C 4.752887 5.972848 7.079439 6.781492 5.743531 17 C 4.289642 5.879838 7.062981 6.656413 5.224013 18 H 5.426500 6.990508 7.153263 5.811214 4.396459 19 H 5.377538 6.309479 7.568266 7.512732 6.688964 20 H 4.464367 6.123373 7.538489 7.269094 5.698052 21 H 3.788585 5.206807 5.286006 4.159626 3.094527 22 O 4.864675 6.028433 6.645905 6.016226 5.147321 23 O 4.046187 5.864493 6.610821 5.763267 4.070193 11 12 13 14 15 11 H 0.000000 12 H 2.649695 0.000000 13 H 1.774580 2.438014 0.000000 14 H 3.052183 3.881948 2.352977 0.000000 15 C 4.599962 4.720639 2.979085 2.633473 0.000000 16 C 5.587834 4.581349 3.851819 4.304847 2.288387 17 C 4.751646 4.021103 3.013830 4.115847 2.290765 18 H 5.322805 5.748301 3.793365 3.285746 1.097001 19 H 6.462467 5.112784 4.777368 5.167404 3.260873 20 H 4.812127 3.974781 3.230808 4.824630 3.262383 21 H 4.001291 4.306729 2.616530 1.573380 1.108598 22 O 5.569133 5.004526 3.891996 3.563294 1.457344 23 O 3.998537 4.082711 2.269172 3.146203 1.458927 16 17 18 19 20 16 C 0.000000 17 C 1.345410 0.000000 18 H 2.998831 3.000975 0.000000 19 H 1.068822 2.245228 3.905590 0.000000 20 H 2.245634 1.067795 3.905548 2.899255 0.000000 21 H 2.998854 2.999425 1.875840 3.903005 3.903168 22 O 1.401822 2.260025 2.083215 2.065449 3.321121 23 O 2.260249 1.404900 2.085259 3.322296 2.067303 21 22 23 21 H 0.000000 22 O 2.092883 0.000000 23 O 2.088328 2.332970 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.541626 -1.284136 -0.579373 2 6 0 3.185802 -0.002744 -0.875185 3 6 0 2.723950 1.136386 -0.336085 4 6 0 1.518829 1.160532 0.558534 5 6 0 1.211418 -0.195649 1.221088 6 6 0 1.613220 -1.375847 0.385775 7 1 0 2.850072 -2.140197 -1.174087 8 1 0 4.045203 -0.024867 -1.540990 9 1 0 3.179188 2.102221 -0.538869 10 1 0 1.636656 1.934383 1.341551 11 1 0 1.742007 -0.264859 2.195062 12 1 0 1.122711 -2.313869 0.633359 13 1 0 0.126367 -0.248459 1.461185 14 1 0 0.638120 1.475471 -0.056271 15 6 0 -1.977196 1.169920 -0.100277 16 6 0 -2.953483 -0.781529 -0.789786 17 6 0 -2.651491 -0.931805 0.512653 18 1 0 -2.591666 2.045651 0.142485 19 1 0 -3.401353 -1.376613 -1.556381 20 1 0 -2.754666 -1.695498 1.251783 21 1 0 -0.908262 1.361473 -0.323161 22 8 0 -2.574030 0.489713 -1.242625 23 8 0 -2.046023 0.232086 1.015159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032780 0.5319096 0.5116297 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6432168775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005721 -0.000239 0.001551 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589836636750E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 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 0.000051504 -0.000001208 -0.000017833 2 6 -0.000021617 -0.000004053 0.000022363 3 6 0.000002937 -0.000031554 -0.000038939 4 6 0.000022260 0.000049989 -0.000057223 5 6 0.000056140 -0.000080491 -0.000094032 6 6 -0.000061300 -0.000009857 -0.000026912 7 1 -0.000006123 -0.000004962 0.000001725 8 1 0.000005454 -0.000001852 0.000000317 9 1 -0.000003881 0.000016767 0.000016011 10 1 0.000009213 -0.000006781 -0.000007615 11 1 -0.000018069 0.000034603 0.000044314 12 1 0.000028034 0.000013230 0.000012698 13 1 -0.000071608 0.000051137 0.000044070 14 1 -0.000011120 -0.000025325 0.000026724 15 6 -0.000001985 -0.000275882 0.000062126 16 6 0.000110598 0.000206942 0.000114190 17 6 -0.000190789 -0.000111095 -0.000101932 18 1 0.000016215 0.000078840 0.000040638 19 1 -0.000030173 -0.000071187 -0.000016576 20 1 0.000020631 0.000027241 -0.000000673 21 1 0.000085216 0.000091189 0.000048818 22 8 -0.000079834 -0.000115446 -0.000123441 23 8 0.000088296 0.000169753 0.000051183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275882 RMS 0.000072960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128669 RMS 0.000030026 Search for a local minimum. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -3.96D-06 DEPred=-2.06D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.5227D+00 4.9100D-01 Trust test= 1.92D+00 RLast= 1.64D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00007 0.00054 0.00105 0.00213 0.00707 Eigenvalues --- 0.01021 0.01408 0.01650 0.01940 0.02018 Eigenvalues --- 0.02162 0.02275 0.02296 0.02602 0.02747 Eigenvalues --- 0.03266 0.03680 0.04127 0.04638 0.04883 Eigenvalues --- 0.05810 0.06346 0.06804 0.07317 0.07732 Eigenvalues --- 0.08381 0.09030 0.10075 0.12834 0.15347 Eigenvalues --- 0.15986 0.16001 0.16021 0.16061 0.16370 Eigenvalues --- 0.17034 0.18806 0.20460 0.21998 0.22390 Eigenvalues --- 0.26900 0.30286 0.31665 0.31791 0.33217 Eigenvalues --- 0.33702 0.33853 0.34155 0.34415 0.34986 Eigenvalues --- 0.35071 0.35112 0.35255 0.36170 0.36227 Eigenvalues --- 0.38723 0.39581 0.42206 0.47863 0.48620 Eigenvalues --- 0.54318 0.57784 0.63316 Eigenvalue 1 is 7.21D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.56789 0.31852 0.31761 0.31667 0.26675 D30 D29 D38 D39 D37 1 0.26430 0.26413 -0.19548 -0.19429 -0.19360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.46478102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32393 -0.43121 0.77432 -0.66417 -0.00287 Iteration 1 RMS(Cart)= 0.00838226 RMS(Int)= 0.00017494 Iteration 2 RMS(Cart)= 0.00009493 RMS(Int)= 0.00013551 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 0.00000 0.00012 -0.00001 0.00013 2.76742 R2 2.53664 0.00003 0.00004 0.00006 0.00011 2.53675 R3 2.05421 -0.00001 -0.00001 -0.00001 -0.00001 2.05420 R4 2.53643 -0.00001 0.00005 -0.00004 0.00003 2.53646 R5 2.05482 0.00000 -0.00001 0.00001 0.00000 2.05481 R6 2.83663 0.00001 0.00006 -0.00008 -0.00003 2.83660 R7 2.05381 -0.00002 -0.00001 -0.00007 -0.00007 2.05374 R8 2.91086 -0.00002 0.00001 -0.00015 -0.00014 2.91072 R9 2.09226 -0.00001 -0.00002 -0.00001 -0.00003 2.09223 R10 2.11516 0.00007 -0.00026 0.00003 -0.00034 2.11482 R11 2.83589 0.00001 0.00002 -0.00004 -0.00004 2.83585 R12 2.10001 0.00000 0.00002 0.00002 0.00004 2.10005 R13 2.10242 0.00010 0.00010 0.00016 0.00035 2.10277 R14 2.05432 0.00003 -0.00006 0.00008 0.00002 2.05433 R15 4.28811 0.00003 -0.00258 0.00327 0.00080 4.28892 R16 2.97326 0.00004 -0.00026 0.00354 0.00316 2.97642 R17 2.07303 -0.00003 0.00001 -0.00008 -0.00006 2.07297 R18 2.09495 -0.00001 -0.00022 -0.00006 -0.00038 2.09457 R19 2.75398 -0.00009 0.00011 -0.00022 -0.00013 2.75385 R20 2.75697 0.00012 -0.00023 0.00034 0.00010 2.75708 R21 2.54246 0.00003 0.00007 0.00004 0.00014 2.54260 R22 2.01978 -0.00002 0.00003 -0.00006 -0.00002 2.01976 R23 2.64906 0.00012 -0.00010 0.00018 0.00011 2.64917 R24 2.01784 0.00003 -0.00006 0.00006 0.00000 2.01784 R25 2.65488 -0.00013 0.00015 -0.00030 -0.00015 2.65473 A1 2.10514 -0.00001 0.00001 -0.00001 0.00001 2.10515 A2 2.04179 0.00000 -0.00003 0.00000 -0.00003 2.04175 A3 2.13626 0.00001 0.00002 0.00001 0.00002 2.13628 A4 2.10614 0.00000 -0.00006 0.00002 -0.00003 2.10611 A5 2.04155 0.00000 0.00001 -0.00002 -0.00001 2.04154 A6 2.13549 0.00000 0.00005 -0.00001 0.00004 2.13553 A7 2.12855 -0.00001 -0.00033 -0.00005 -0.00039 2.12815 A8 2.13547 0.00002 0.00012 0.00009 0.00023 2.13569 A9 2.01882 -0.00001 0.00020 -0.00005 0.00016 2.01899 A10 1.98494 0.00003 -0.00026 0.00023 -0.00002 1.98492 A11 1.92548 -0.00002 0.00022 -0.00009 0.00010 1.92559 A12 1.88480 0.00000 -0.00006 0.00006 0.00025 1.88505 A13 1.90966 0.00000 0.00002 0.00008 0.00016 1.90982 A14 1.90388 -0.00001 -0.00020 -0.00032 -0.00078 1.90310 A15 1.84994 0.00000 0.00032 0.00002 0.00030 1.85024 A16 1.98183 -0.00002 -0.00041 -0.00002 -0.00041 1.98141 A17 1.91403 0.00002 0.00001 0.00031 0.00032 1.91434 A18 1.90631 0.00001 -0.00008 -0.00014 -0.00028 1.90603 A19 1.88707 0.00000 -0.00009 0.00011 0.00000 1.88707 A20 1.92188 0.00002 0.00055 0.00027 0.00078 1.92266 A21 1.84788 -0.00003 0.00006 -0.00056 -0.00039 1.84749 A22 2.13136 0.00002 -0.00030 0.00009 -0.00024 2.13112 A23 2.13504 -0.00003 0.00020 -0.00019 0.00003 2.13507 A24 2.01641 0.00001 0.00009 0.00012 0.00022 2.01664 A25 2.64922 -0.00001 -0.00171 -0.00031 -0.00247 2.64675 A26 2.57947 0.00003 -0.00223 0.00096 -0.00215 2.57732 A27 2.03382 0.00005 0.00033 0.00052 0.00092 2.03474 A28 1.89301 -0.00001 -0.00004 -0.00001 -0.00007 1.89294 A29 1.89394 -0.00004 0.00014 -0.00041 -0.00020 1.89373 A30 1.89435 0.00000 -0.00004 -0.00012 0.00000 1.89434 A31 1.88628 -0.00004 -0.00051 -0.00009 -0.00093 1.88535 A32 1.85454 0.00003 0.00011 0.00009 0.00025 1.85478 A33 2.38357 0.00009 -0.00027 0.00037 0.00010 2.38366 A34 1.93184 -0.00003 0.00010 -0.00005 0.00007 1.93191 A35 1.96778 -0.00006 0.00017 -0.00032 -0.00016 1.96762 A36 2.38662 -0.00003 0.00017 -0.00017 0.00000 2.38662 A37 1.92886 0.00004 -0.00010 0.00015 0.00004 1.92889 A38 1.96770 -0.00001 -0.00007 0.00002 -0.00004 1.96766 A39 2.75472 0.00001 -0.00095 -0.00180 -0.00360 2.75111 A40 1.85554 -0.00003 -0.00011 -0.00006 -0.00020 1.85533 A41 1.81445 0.00001 -0.00214 -0.00046 -0.00274 1.81171 A42 1.88331 0.00001 0.00499 0.00024 0.00530 1.88861 A43 1.85398 -0.00002 0.00000 -0.00013 -0.00014 1.85384 D1 -0.17735 0.00001 -0.00098 0.00035 -0.00062 -0.17797 D2 2.96099 0.00001 -0.00094 0.00025 -0.00066 2.96033 D3 2.96293 0.00000 -0.00103 0.00001 -0.00104 2.96190 D4 -0.18191 0.00000 -0.00099 -0.00009 -0.00107 -0.18298 D5 -0.02266 -0.00001 -0.00033 0.00008 -0.00029 -0.02295 D6 -3.13376 -0.00001 -0.00007 -0.00059 -0.00069 -3.13445 D7 3.12031 0.00000 -0.00028 0.00044 0.00015 3.12046 D8 0.00921 0.00000 -0.00001 -0.00023 -0.00025 0.00895 D9 -0.02683 0.00000 0.00017 -0.00028 -0.00007 -0.02690 D10 -3.13876 0.00000 0.00014 -0.00004 0.00013 -3.13863 D11 3.11820 0.00000 0.00012 -0.00017 -0.00003 3.11816 D12 0.00626 0.00000 0.00010 0.00006 0.00017 0.00643 D13 0.38873 0.00000 0.00175 -0.00012 0.00157 0.39029 D14 2.54189 0.00001 0.00175 0.00009 0.00184 2.54373 D15 -1.72689 0.00000 0.00221 0.00009 0.00240 -1.72449 D16 -2.78066 0.00000 0.00177 -0.00034 0.00137 -2.77929 D17 -0.62749 0.00001 0.00177 -0.00013 0.00165 -0.62585 D18 1.38691 0.00000 0.00223 -0.00012 0.00221 1.38911 D19 -0.53924 0.00001 -0.00282 0.00051 -0.00229 -0.54153 D20 1.57381 0.00001 -0.00322 0.00086 -0.00235 1.57147 D21 -2.69157 -0.00001 -0.00319 0.00028 -0.00280 -2.69437 D22 -2.70101 0.00001 -0.00293 0.00040 -0.00254 -2.70354 D23 -0.58795 0.00001 -0.00333 0.00075 -0.00259 -0.59054 D24 1.42985 0.00000 -0.00330 0.00017 -0.00305 1.42681 D25 1.56569 0.00002 -0.00321 0.00051 -0.00255 1.56314 D26 -2.60444 0.00002 -0.00361 0.00086 -0.00260 -2.60704 D27 -0.58663 0.00001 -0.00358 0.00028 -0.00306 -0.58969 D28 2.56678 0.00003 -0.02703 -0.00933 -0.03633 2.53045 D29 0.40153 0.00000 -0.02655 -0.00945 -0.03597 0.36556 D30 -1.65299 0.00001 -0.02664 -0.00940 -0.03592 -1.68891 D31 0.38397 -0.00001 0.00219 -0.00053 0.00167 0.38564 D32 -2.78618 0.00000 0.00194 0.00009 0.00205 -2.78413 D33 -1.74414 -0.00002 0.00252 -0.00099 0.00154 -1.74260 D34 1.36890 -0.00002 0.00227 -0.00037 0.00192 1.37082 D35 2.52775 0.00000 0.00221 -0.00053 0.00160 2.52934 D36 -0.64240 0.00001 0.00196 0.00009 0.00198 -0.64043 D37 0.59328 0.00000 0.02049 0.00345 0.02400 0.61728 D38 -1.59422 0.00001 0.02069 0.00339 0.02418 -1.57004 D39 2.65304 0.00001 0.02049 0.00344 0.02401 2.67705 D40 -0.14239 0.00001 -0.01416 -0.00022 -0.01431 -0.15670 D41 1.82133 -0.00001 -0.01310 -0.00046 -0.01358 1.80775 D42 0.41587 0.00000 0.06322 0.01841 0.08160 0.49747 D43 1.69406 -0.00004 -0.03750 -0.00807 -0.04566 1.64841 D44 -2.44704 -0.00002 -0.03736 -0.00781 -0.04510 -2.49214 D45 -0.44275 0.00000 -0.03751 -0.00781 -0.04529 -0.48805 D46 -2.04029 0.00005 -0.00044 0.00108 0.00060 -2.03969 D47 2.01779 -0.00001 -0.00080 0.00052 -0.00050 2.01729 D48 -0.00712 0.00001 -0.00024 0.00064 0.00045 -0.00667 D49 -2.26000 -0.00001 0.00504 -0.00078 0.00426 -2.25574 D50 2.03837 -0.00003 0.00038 -0.00081 -0.00042 2.03795 D51 -0.03971 0.00000 0.00520 -0.00048 0.00465 -0.03506 D52 -2.02452 -0.00001 0.00054 -0.00051 -0.00003 -2.02455 D53 1.99064 0.00000 0.00496 -0.00062 0.00432 1.99496 D54 0.00583 -0.00001 0.00030 -0.00064 -0.00036 0.00546 D55 -0.00795 0.00001 -0.00020 0.00019 -0.00001 -0.00796 D56 3.13743 0.00000 -0.00001 0.00001 -0.00002 3.13741 D57 3.13552 0.00001 -0.00008 0.00018 0.00016 3.13568 D58 -0.00230 0.00000 0.00010 -0.00001 0.00016 -0.00214 D59 0.00595 -0.00001 0.00009 -0.00041 -0.00039 0.00556 D60 -3.13425 -0.00001 0.00018 -0.00042 -0.00026 -3.13450 D61 -1.93935 0.00000 0.00001 0.00089 0.00101 -1.93834 D62 -0.00235 0.00001 -0.00025 0.00042 0.00014 -0.00222 D63 1.20505 -0.00001 0.00015 0.00075 0.00101 1.20606 D64 -3.14114 0.00000 -0.00012 0.00028 0.00013 -3.14100 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028186 0.001800 NO RMS Displacement 0.008418 0.001200 NO Predicted change in Energy=-1.006391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074086 0.780455 -0.820077 2 6 0 0.494314 -0.297121 -1.624644 3 6 0 -0.801388 -0.624218 -1.499123 4 6 0 -1.702685 0.065054 -0.516391 5 6 0 -1.207527 1.461354 -0.094913 6 6 0 0.287401 1.592453 -0.096339 7 1 0 2.156069 0.883291 -0.839714 8 1 0 1.158420 -0.806239 -2.318990 9 1 0 -1.259348 -1.420419 -2.080028 10 1 0 -2.728014 0.146182 -0.926174 11 1 0 -1.622485 2.229104 -0.782925 12 1 0 0.687314 2.404773 0.505329 13 1 0 -1.612901 1.704893 0.912333 14 1 0 -1.783807 -0.583177 0.392251 15 6 0 -2.204314 -0.350849 2.982096 16 6 0 -0.610337 0.446261 4.417269 17 6 0 -1.246432 1.514769 3.903453 18 1 0 -3.157642 -0.734910 3.365502 19 1 0 0.188386 0.275843 5.106728 20 1 0 -1.187933 2.576370 4.002278 21 1 0 -1.917372 -0.667454 1.959366 22 8 0 -1.145081 -0.743145 3.902845 23 8 0 -2.248748 1.107235 3.007463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464457 0.000000 3 C 2.439593 1.342234 0.000000 4 C 2.883484 2.487208 1.501064 0.000000 5 C 2.489025 2.885927 2.546835 1.540285 0.000000 6 C 1.342390 2.439061 2.840228 2.543587 1.500667 7 H 1.087036 2.184243 3.384370 3.957781 3.493231 8 H 2.184365 1.087361 2.132173 3.492053 3.960581 9 H 3.446192 2.131784 1.086791 2.201849 3.499712 10 H 3.856102 3.326827 2.152597 1.107160 2.175443 11 H 3.061284 3.401638 3.054273 2.181876 1.111301 12 H 2.131831 3.445906 3.925411 3.497184 2.200171 13 H 3.328022 3.858066 3.449411 2.176783 1.112737 14 H 3.390691 3.056065 2.131696 1.119113 2.179343 15 C 5.146287 5.339245 4.703643 3.558654 3.707512 16 C 5.511693 6.186889 6.015491 5.067499 4.663351 17 C 5.313733 6.072314 5.827621 4.673849 3.998912 18 H 6.141899 6.199193 5.406363 4.222077 4.538831 19 H 6.013827 6.762636 6.739958 5.936333 5.514624 20 H 5.621134 6.538284 6.376409 5.195195 4.246247 21 H 4.332502 4.335725 3.634342 2.590759 3.042329 22 O 5.436180 5.782706 5.414197 4.527003 4.565718 23 O 5.079181 5.563545 5.040050 3.715087 3.291547 6 7 8 9 10 6 C 0.000000 7 H 2.132471 0.000000 8 H 3.384165 2.457249 0.000000 9 H 3.924902 4.302387 2.505977 0.000000 10 H 3.445730 4.940149 4.236911 2.437745 0.000000 11 H 2.127061 4.011471 4.393886 3.890163 2.362473 12 H 1.087106 2.506250 4.302246 5.010555 4.337615 13 H 2.154347 4.236724 4.942414 4.341291 2.655779 14 H 3.043352 4.380741 4.007154 2.662366 1.778126 15 C 4.411556 5.928091 6.294193 5.259471 3.974402 16 C 4.742610 5.956498 7.076330 6.791214 5.755605 17 C 4.284509 5.871406 7.063228 6.664649 5.233872 18 H 5.410109 6.966917 7.137711 5.807515 4.402202 19 H 5.367976 6.292928 7.566581 7.524805 6.702097 20 H 4.465800 6.123214 7.543597 7.278315 5.706776 21 H 3.767510 5.180018 5.271062 4.161329 3.105718 22 O 4.847731 6.002895 6.634857 6.022169 5.159070 23 O 4.037459 5.852635 6.606155 5.766326 4.077599 11 12 13 14 15 11 H 0.000000 12 H 2.650590 0.000000 13 H 1.774482 2.438540 0.000000 14 H 3.052210 3.879056 2.352649 0.000000 15 C 4.601093 4.699929 2.976535 2.634027 0.000000 16 C 5.589722 4.563217 3.856666 4.317123 2.288202 17 C 4.755400 4.009829 3.019478 4.125372 2.290626 18 H 5.324615 5.729038 3.789050 3.278821 1.096967 19 H 6.463937 5.094521 4.783280 5.182061 3.260647 20 H 4.817426 3.971731 3.238492 4.834263 3.262271 21 H 3.999646 4.282195 2.610941 1.575054 1.108399 22 O 5.569436 4.980981 3.892930 3.571811 1.457275 23 O 4.002229 4.069981 2.269596 3.148492 1.458981 16 17 18 19 20 16 C 0.000000 17 C 1.345486 0.000000 18 H 2.998356 3.000529 0.000000 19 H 1.068809 2.245331 3.905047 0.000000 20 H 2.245708 1.067795 3.905101 2.899395 0.000000 21 H 2.998331 2.998622 1.876175 3.902552 3.902303 22 O 1.401880 2.260187 2.083076 2.065382 3.321281 23 O 2.260273 1.404820 2.085133 3.322311 2.067207 21 22 23 21 H 0.000000 22 O 2.092671 0.000000 23 O 2.087544 2.333173 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.528538 -1.292778 -0.572611 2 6 0 3.182207 -0.018051 -0.876622 3 6 0 2.730223 1.127593 -0.342952 4 6 0 1.526847 1.165463 0.553512 5 6 0 1.211715 -0.184302 1.225306 6 6 0 1.601669 -1.372089 0.395187 7 1 0 2.828501 -2.154243 -1.163836 8 1 0 4.040218 -0.050567 -1.543790 9 1 0 3.192353 2.088813 -0.551774 10 1 0 1.650886 1.943720 1.331157 11 1 0 1.745333 -0.252042 2.197753 12 1 0 1.103838 -2.304747 0.648393 13 1 0 0.127085 -0.226966 1.470132 14 1 0 0.646975 1.481295 -0.061702 15 6 0 -1.967859 1.168945 -0.118075 16 6 0 -2.955993 -0.786445 -0.778309 17 6 0 -2.656706 -0.918292 0.526826 18 1 0 -2.577202 2.052098 0.110133 19 1 0 -3.406789 -1.390405 -1.536179 20 1 0 -2.765944 -1.669595 1.277690 21 1 0 -0.897350 1.349298 -0.341756 22 8 0 -2.567295 0.474940 -1.250632 23 8 0 -2.044175 0.249194 1.011907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032642 0.5325019 0.5125922 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.7064183515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005249 -0.000045 0.001213 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589846178447E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9984 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 0.000007905 -0.000006750 0.000013152 2 6 -0.000014610 0.000022334 0.000015025 3 6 0.000048354 -0.000016180 -0.000017475 4 6 -0.000023064 0.000077184 -0.000062179 5 6 -0.000004761 0.000010411 -0.000061186 6 6 -0.000026432 -0.000053342 -0.000011940 7 1 -0.000008072 0.000002820 -0.000005787 8 1 0.000005502 -0.000000511 0.000002926 9 1 -0.000002792 0.000014772 0.000007056 10 1 0.000003058 -0.000009351 0.000000057 11 1 -0.000014482 0.000016943 0.000034185 12 1 0.000016928 0.000017421 -0.000008055 13 1 0.000033794 0.000054620 -0.000021918 14 1 -0.000020730 -0.000120638 0.000053664 15 6 -0.000013972 -0.000225931 0.000032336 16 6 0.000090906 0.000237158 0.000080386 17 6 -0.000135328 -0.000163418 -0.000050557 18 1 0.000002047 0.000048368 0.000015959 19 1 -0.000027741 -0.000056224 -0.000012992 20 1 0.000028712 0.000026483 0.000009770 21 1 0.000034923 -0.000028159 -0.000036609 22 8 -0.000066022 -0.000026194 -0.000078228 23 8 0.000085879 0.000178185 0.000102412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237158 RMS 0.000064900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152672 RMS 0.000029473 Search for a local minimum. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 DE= -9.54D-07 DEPred=-1.01D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.5227D+00 4.1463D-01 Trust test= 9.48D-01 RLast= 1.38D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00007 0.00054 0.00104 0.00214 0.00700 Eigenvalues --- 0.01023 0.01406 0.01654 0.01916 0.01989 Eigenvalues --- 0.02154 0.02272 0.02296 0.02565 0.02740 Eigenvalues --- 0.03377 0.03694 0.04121 0.04621 0.04900 Eigenvalues --- 0.05715 0.06315 0.06817 0.07317 0.07647 Eigenvalues --- 0.08353 0.08592 0.10065 0.12948 0.15148 Eigenvalues --- 0.15970 0.16000 0.16004 0.16057 0.16103 Eigenvalues --- 0.17016 0.19038 0.20436 0.21985 0.22660 Eigenvalues --- 0.26870 0.30298 0.31612 0.32090 0.33242 Eigenvalues --- 0.33618 0.33856 0.34132 0.34437 0.34988 Eigenvalues --- 0.35008 0.35107 0.35253 0.36158 0.36209 Eigenvalues --- 0.38702 0.39508 0.42281 0.45287 0.48234 Eigenvalues --- 0.54334 0.58262 0.63628 Eigenvalue 1 is 7.33D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.54858 0.31531 0.31414 0.31360 0.26233 D30 D29 D38 D39 D37 1 0.26060 0.26001 -0.20835 -0.20720 -0.20606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.15353513D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41759 -0.21618 -0.71500 0.04579 0.46780 Iteration 1 RMS(Cart)= 0.00174647 RMS(Int)= 0.00012847 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00012847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76742 -0.00003 -0.00009 0.00002 -0.00009 2.76733 R2 2.53675 -0.00002 -0.00001 0.00000 -0.00002 2.53673 R3 2.05420 -0.00001 -0.00001 -0.00001 -0.00002 2.05418 R4 2.53646 -0.00002 -0.00005 0.00001 -0.00006 2.53640 R5 2.05481 0.00000 0.00002 0.00000 0.00003 2.05484 R6 2.83660 0.00003 0.00016 -0.00005 0.00011 2.83671 R7 2.05374 -0.00001 -0.00008 0.00003 -0.00005 2.05368 R8 2.91072 0.00005 -0.00006 0.00011 0.00006 2.91078 R9 2.09223 0.00000 -0.00003 0.00001 -0.00002 2.09221 R10 2.11482 0.00013 0.00020 0.00010 0.00039 2.11520 R11 2.83585 0.00000 -0.00008 0.00003 -0.00003 2.83582 R12 2.10005 0.00000 0.00006 -0.00005 0.00000 2.10006 R13 2.10277 0.00002 0.00007 -0.00001 0.00001 2.10277 R14 2.05433 0.00001 0.00007 0.00001 0.00009 2.05442 R15 4.28892 0.00005 0.00033 -0.00035 -0.00010 4.28882 R16 2.97642 0.00002 0.00166 0.00028 0.00202 2.97844 R17 2.07297 -0.00001 -0.00016 0.00005 -0.00011 2.07286 R18 2.09457 0.00007 0.00011 -0.00004 0.00012 2.09469 R19 2.75385 -0.00005 -0.00014 -0.00012 -0.00026 2.75359 R20 2.75708 0.00015 0.00070 -0.00003 0.00066 2.75774 R21 2.54260 -0.00006 -0.00009 -0.00004 -0.00015 2.54245 R22 2.01976 -0.00002 -0.00003 -0.00005 -0.00008 2.01968 R23 2.64917 0.00010 0.00023 0.00012 0.00033 2.64950 R24 2.01784 0.00003 0.00010 0.00005 0.00015 2.01799 R25 2.65473 -0.00008 -0.00029 -0.00009 -0.00038 2.65435 A1 2.10515 0.00000 -0.00005 0.00000 -0.00005 2.10510 A2 2.04175 0.00000 0.00002 0.00002 0.00003 2.04179 A3 2.13628 0.00000 0.00004 -0.00002 0.00001 2.13630 A4 2.10611 0.00001 0.00004 0.00000 0.00004 2.10615 A5 2.04154 -0.00001 -0.00005 0.00001 -0.00003 2.04151 A6 2.13553 0.00000 0.00000 -0.00001 -0.00001 2.13552 A7 2.12815 0.00001 0.00010 0.00004 0.00016 2.12831 A8 2.13569 0.00000 0.00007 -0.00002 0.00004 2.13573 A9 2.01899 -0.00001 -0.00018 -0.00001 -0.00019 2.01879 A10 1.98492 -0.00002 -0.00005 0.00014 0.00011 1.98503 A11 1.92559 0.00001 -0.00021 0.00003 -0.00016 1.92543 A12 1.88505 -0.00002 -0.00003 -0.00022 -0.00050 1.88455 A13 1.90982 0.00000 0.00014 -0.00006 0.00001 1.90983 A14 1.90310 0.00003 0.00025 0.00013 0.00059 1.90368 A15 1.85024 -0.00001 -0.00010 -0.00003 -0.00006 1.85019 A16 1.98141 -0.00002 0.00016 -0.00001 0.00011 1.98152 A17 1.91434 0.00002 0.00016 0.00005 0.00023 1.91457 A18 1.90603 0.00002 0.00045 -0.00013 0.00035 1.90638 A19 1.88707 0.00001 0.00014 0.00004 0.00019 1.88726 A20 1.92266 0.00000 -0.00028 -0.00001 -0.00020 1.92246 A21 1.84749 -0.00002 -0.00069 0.00008 -0.00075 1.84674 A22 2.13112 0.00003 0.00011 0.00012 0.00026 2.13139 A23 2.13507 -0.00003 -0.00026 -0.00001 -0.00029 2.13478 A24 2.01664 0.00000 0.00015 -0.00012 0.00002 2.01666 A25 2.64675 0.00000 -0.00049 0.00044 0.00048 2.64723 A26 2.57732 -0.00005 -0.00091 -0.00027 -0.00044 2.57688 A27 2.03474 0.00002 0.00078 -0.00016 0.00060 2.03533 A28 1.89294 0.00001 0.00007 0.00012 0.00020 1.89314 A29 1.89373 -0.00002 -0.00059 -0.00010 -0.00077 1.89297 A30 1.89434 0.00001 0.00010 -0.00010 -0.00017 1.89417 A31 1.88535 0.00002 -0.00018 0.00024 0.00031 1.88566 A32 1.85478 -0.00005 -0.00025 0.00002 -0.00025 1.85453 A33 2.38366 0.00008 0.00056 0.00020 0.00078 2.38444 A34 1.93191 -0.00003 -0.00014 -0.00010 -0.00026 1.93165 A35 1.96762 -0.00004 -0.00042 -0.00010 -0.00052 1.96710 A36 2.38662 -0.00005 -0.00017 -0.00020 -0.00038 2.38625 A37 1.92889 0.00005 0.00020 0.00008 0.00029 1.92918 A38 1.96766 0.00000 -0.00003 0.00013 0.00009 1.96776 A39 2.75111 -0.00003 -0.00042 -0.00027 0.00011 2.75123 A40 1.85533 0.00003 0.00020 0.00002 0.00025 1.85558 A41 1.81171 0.00000 0.00056 -0.00038 0.00030 1.81201 A42 1.88861 0.00003 -0.00007 0.00131 0.00123 1.88984 A43 1.85384 0.00000 0.00000 -0.00002 -0.00002 1.85382 D1 -0.17797 -0.00001 0.00029 0.00016 0.00045 -0.17753 D2 2.96033 -0.00001 0.00039 0.00000 0.00037 2.96070 D3 2.96190 0.00000 0.00057 0.00022 0.00080 2.96269 D4 -0.18298 0.00000 0.00067 0.00006 0.00072 -0.18226 D5 -0.02295 0.00000 0.00003 0.00016 0.00021 -0.02274 D6 -3.13445 0.00001 0.00000 0.00034 0.00037 -3.13409 D7 3.12046 -0.00001 -0.00026 0.00010 -0.00016 3.12030 D8 0.00895 0.00000 -0.00029 0.00028 0.00000 0.00895 D9 -0.02690 0.00000 -0.00006 -0.00005 -0.00013 -0.02703 D10 -3.13863 0.00000 0.00012 -0.00035 -0.00025 -3.13888 D11 3.11816 0.00000 -0.00016 0.00012 -0.00005 3.11811 D12 0.00643 0.00000 0.00002 -0.00018 -0.00017 0.00626 D13 0.39029 0.00001 -0.00046 -0.00034 -0.00074 0.38955 D14 2.54373 0.00001 -0.00047 -0.00029 -0.00077 2.54296 D15 -1.72449 -0.00001 -0.00071 -0.00044 -0.00121 -1.72570 D16 -2.77929 0.00001 -0.00062 -0.00006 -0.00064 -2.77992 D17 -0.62585 0.00000 -0.00064 -0.00001 -0.00066 -0.62651 D18 1.38911 -0.00001 -0.00088 -0.00016 -0.00110 1.38802 D19 -0.54153 0.00000 0.00071 0.00063 0.00133 -0.54020 D20 1.57147 0.00001 0.00112 0.00071 0.00181 1.57328 D21 -2.69437 0.00000 0.00063 0.00076 0.00125 -2.69312 D22 -2.70354 0.00000 0.00091 0.00054 0.00145 -2.70209 D23 -0.59054 0.00001 0.00132 0.00062 0.00193 -0.58861 D24 1.42681 0.00000 0.00083 0.00066 0.00137 1.42817 D25 1.56314 -0.00001 0.00082 0.00054 0.00118 1.56433 D26 -2.60704 0.00000 0.00122 0.00062 0.00167 -2.60538 D27 -0.58969 -0.00001 0.00073 0.00066 0.00110 -0.58859 D28 2.53045 -0.00001 0.00422 -0.00224 0.00189 2.53235 D29 0.36556 0.00000 0.00414 -0.00236 0.00170 0.36727 D30 -1.68891 -0.00001 0.00391 -0.00233 0.00143 -1.68748 D31 0.38564 0.00000 -0.00049 -0.00057 -0.00107 0.38457 D32 -2.78413 -0.00001 -0.00046 -0.00074 -0.00122 -2.78535 D33 -1.74260 -0.00001 -0.00090 -0.00066 -0.00157 -1.74417 D34 1.37082 -0.00002 -0.00087 -0.00083 -0.00172 1.36910 D35 2.52934 0.00001 0.00000 -0.00077 -0.00068 2.52866 D36 -0.64043 0.00001 0.00003 -0.00093 -0.00083 -0.64126 D37 0.61728 -0.00002 -0.00236 0.00132 -0.00112 0.61616 D38 -1.57004 -0.00001 -0.00268 0.00143 -0.00137 -1.57141 D39 2.67705 0.00000 -0.00232 0.00135 -0.00108 2.67597 D40 -0.15670 0.00000 0.00083 -0.00201 -0.00126 -0.15795 D41 1.80775 0.00001 0.00101 -0.00168 -0.00064 1.80711 D42 0.49747 -0.00001 -0.01077 0.00403 -0.00670 0.49077 D43 1.64841 -0.00002 0.00565 -0.00284 0.00292 1.65133 D44 -2.49214 0.00002 0.00637 -0.00288 0.00348 -2.48866 D45 -0.48805 -0.00002 0.00603 -0.00278 0.00326 -0.48479 D46 -2.03969 0.00005 0.00140 0.00020 0.00164 -2.03805 D47 2.01729 0.00001 0.00032 0.00039 0.00086 2.01816 D48 -0.00667 0.00000 0.00061 0.00015 0.00071 -0.00596 D49 -2.25574 0.00001 -0.00076 0.00121 0.00050 -2.25524 D50 2.03795 -0.00003 -0.00090 -0.00009 -0.00100 2.03695 D51 -0.03506 0.00003 -0.00031 0.00110 0.00095 -0.03411 D52 -2.02455 -0.00001 -0.00045 -0.00019 -0.00055 -2.02510 D53 1.99496 0.00003 -0.00041 0.00111 0.00077 1.99573 D54 0.00546 0.00000 -0.00055 -0.00018 -0.00073 0.00474 D55 -0.00796 0.00001 0.00048 0.00010 0.00058 -0.00738 D56 3.13741 0.00000 0.00015 0.00003 0.00019 3.13760 D57 3.13568 0.00000 0.00042 0.00001 0.00038 3.13605 D58 -0.00214 -0.00001 0.00010 -0.00006 -0.00002 -0.00216 D59 0.00556 0.00000 -0.00045 -0.00006 -0.00044 0.00512 D60 -3.13450 0.00000 -0.00049 -0.00012 -0.00060 -3.13510 D61 -1.93834 0.00000 -0.00032 0.00002 -0.00040 -1.93874 D62 -0.00222 0.00001 0.00030 0.00015 0.00048 -0.00174 D63 1.20606 -0.00001 -0.00056 -0.00003 -0.00069 1.20537 D64 -3.14100 0.00000 0.00005 0.00010 0.00018 -3.14082 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006233 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-8.390966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074176 0.781777 -0.821321 2 6 0 0.495089 -0.297038 -1.624632 3 6 0 -0.800342 -0.624914 -1.498675 4 6 0 -1.702238 0.064559 -0.516541 5 6 0 -1.207804 1.461262 -0.095434 6 6 0 0.286993 1.593667 -0.098021 7 1 0 2.156017 0.885838 -0.841748 8 1 0 1.159500 -0.806396 -2.318534 9 1 0 -1.257851 -1.421893 -2.078813 10 1 0 -2.727382 0.145109 -0.926874 11 1 0 -1.624192 2.228938 -0.782667 12 1 0 0.686634 2.407088 0.502422 13 1 0 -1.612436 1.704860 0.912099 14 1 0 -1.783532 -0.583994 0.392108 15 6 0 -2.205702 -0.350240 2.982717 16 6 0 -0.610718 0.444809 4.418299 17 6 0 -1.245083 1.514078 3.904130 18 1 0 -3.159812 -0.731643 3.366673 19 1 0 0.187229 0.272544 5.108134 20 1 0 -1.184704 2.575651 4.002971 21 1 0 -1.919275 -0.667974 1.960126 22 8 0 -1.147131 -0.743864 3.903444 23 8 0 -2.247458 1.108281 3.007732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464408 0.000000 3 C 2.439550 1.342203 0.000000 4 C 2.883707 2.487341 1.501124 0.000000 5 C 2.489185 2.886158 2.547006 1.540317 0.000000 6 C 1.342381 2.438978 2.840111 2.543693 1.500651 7 H 1.087026 2.184212 3.384373 3.958079 3.493334 8 H 2.184312 1.087376 2.132155 3.492174 3.960880 9 H 3.446128 2.131755 1.086762 2.201752 3.499840 10 H 3.855947 3.326662 2.152527 1.107149 2.175470 11 H 3.062182 3.403059 3.055465 2.182075 1.111303 12 H 2.131695 3.445772 3.925369 3.497490 2.200207 13 H 3.327869 3.858013 3.449518 2.177078 1.112740 14 H 3.391789 3.056420 2.131525 1.119318 2.179962 15 C 5.148764 5.340859 4.704610 3.559542 3.708417 16 C 5.514166 6.187904 6.015882 5.068397 4.665133 17 C 5.314613 6.072524 5.827811 4.674658 4.000086 18 H 6.144622 6.201637 5.408336 4.223483 4.539312 19 H 6.017011 6.763826 6.740226 5.937197 5.516909 20 H 5.620882 6.537887 6.376476 5.196096 4.247272 21 H 4.335778 4.337884 3.635542 2.591831 3.043873 22 O 5.439227 5.784131 5.414545 4.527467 4.566978 23 O 5.079518 5.563747 5.040417 3.715793 3.291673 6 7 8 9 10 6 C 0.000000 7 H 2.132464 0.000000 8 H 3.384118 2.457153 0.000000 9 H 3.924753 4.302377 2.505970 0.000000 10 H 3.445544 4.939990 4.236735 2.437618 0.000000 11 H 2.127190 4.012155 4.395575 3.891371 2.362237 12 H 1.087151 2.506009 4.302078 5.010478 4.337619 13 H 2.154190 4.236510 4.942371 4.341414 2.656642 14 H 3.044587 4.382106 4.007303 2.661554 1.778245 15 C 4.413983 5.931190 6.295707 5.259843 3.975226 16 C 4.745830 5.959650 7.077012 6.790863 5.756818 17 C 4.286117 5.872437 7.063155 6.664510 5.235445 18 H 5.412174 6.970300 7.140281 5.809235 4.403434 19 H 5.372091 6.297091 7.567352 7.524067 6.703171 20 H 4.466354 6.122678 7.542875 7.278311 5.708831 21 H 3.770756 5.183901 5.273039 4.161599 3.106269 22 O 4.851029 6.006960 6.636073 6.021576 5.159402 23 O 4.037912 5.853081 6.606243 5.766632 4.079111 11 12 13 14 15 11 H 0.000000 12 H 2.650115 0.000000 13 H 1.773987 2.438582 0.000000 14 H 3.052552 3.880781 2.353405 0.000000 15 C 4.600916 4.703225 2.977055 2.635170 0.000000 16 C 5.591090 4.568123 3.858056 4.317885 2.288443 17 C 4.756134 4.012556 3.020528 4.126273 2.290737 18 H 5.323550 5.731553 3.788912 3.280850 1.096912 19 H 6.466085 5.100809 4.785084 5.182514 3.260579 20 H 4.818266 3.972928 3.239555 4.835316 3.262544 21 H 4.000260 4.286218 2.612059 1.576121 1.108462 22 O 5.569989 4.985794 3.893700 3.572120 1.457138 23 O 4.001431 4.070917 2.269545 3.149683 1.459333 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.997971 2.999718 0.000000 19 H 1.068769 2.245562 3.904326 0.000000 20 H 2.245539 1.067873 3.904372 2.899635 0.000000 21 H 2.998869 2.999173 1.876529 3.902805 3.903064 22 O 1.402055 2.260066 2.083064 2.065159 3.321219 23 O 2.260268 1.404620 2.084838 3.322325 2.067153 21 22 23 21 H 0.000000 22 O 2.092474 0.000000 23 O 2.088124 2.333122 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.530038 -1.291693 -0.574112 2 6 0 3.182331 -0.016147 -0.877406 3 6 0 2.729763 1.128600 -0.342385 4 6 0 1.526886 1.164881 0.554913 5 6 0 1.212346 -0.185889 1.225035 6 6 0 1.603585 -1.372554 0.393944 7 1 0 2.830864 -2.152516 -1.165814 8 1 0 4.039941 -0.047328 -1.545179 9 1 0 3.191011 2.090371 -0.550468 10 1 0 1.651389 1.942052 1.333556 11 1 0 1.744958 -0.254347 2.197985 12 1 0 1.107114 -2.306114 0.646690 13 1 0 0.127669 -0.229944 1.469420 14 1 0 0.646820 1.481963 -0.059755 15 6 0 -1.969148 1.169167 -0.114471 16 6 0 -2.956892 -0.784724 -0.780536 17 6 0 -2.656660 -0.920643 0.523884 18 1 0 -2.579515 2.050468 0.117854 19 1 0 -3.408121 -1.385678 -1.540480 20 1 0 -2.765138 -1.674751 1.272152 21 1 0 -0.898948 1.351318 -0.338485 22 8 0 -2.568628 0.478481 -1.248855 23 8 0 -2.044065 0.245084 1.012521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029785 0.5322775 0.5123474 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6798565950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000998 -0.000055 -0.000114 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589851593446E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9984 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 -0.000004606 0.000007374 0.000002693 2 6 0.000009083 0.000003983 -0.000002547 3 6 -0.000003026 0.000012935 -0.000002750 4 6 0.000007609 0.000017465 -0.000015314 5 6 -0.000011456 -0.000011761 -0.000030794 6 6 -0.000009455 -0.000013790 -0.000007795 7 1 -0.000002643 -0.000001739 0.000003304 8 1 0.000001082 -0.000001558 0.000003971 9 1 -0.000002375 -0.000003368 -0.000002917 10 1 -0.000001940 -0.000003103 0.000007411 11 1 0.000004438 -0.000011290 -0.000002294 12 1 -0.000003369 0.000007131 -0.000001638 13 1 0.000026997 0.000004724 -0.000001083 14 1 -0.000013425 -0.000001960 0.000010412 15 6 0.000023745 -0.000028169 0.000029684 16 6 0.000045036 0.000062077 0.000051812 17 6 -0.000069562 -0.000015293 -0.000019647 18 1 -0.000014387 -0.000009197 -0.000005397 19 1 -0.000010530 -0.000016550 -0.000006220 20 1 0.000015651 0.000008415 0.000003581 21 1 -0.000002026 0.000022932 -0.000000262 22 8 -0.000026755 -0.000041290 -0.000026033 23 8 0.000041914 0.000012032 0.000011824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069562 RMS 0.000019756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048900 RMS 0.000009825 Search for a local minimum. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 DE= -5.41D-07 DEPred=-8.39D-08 R= 6.45D+00 Trust test= 6.45D+00 RLast= 1.21D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00055 0.00103 0.00216 0.00697 Eigenvalues --- 0.01026 0.01257 0.01453 0.01663 0.01972 Eigenvalues --- 0.02124 0.02271 0.02305 0.02418 0.02748 Eigenvalues --- 0.03353 0.03685 0.04204 0.04648 0.04834 Eigenvalues --- 0.05674 0.06220 0.06870 0.07292 0.07392 Eigenvalues --- 0.08378 0.08744 0.10452 0.12723 0.14089 Eigenvalues --- 0.15720 0.15998 0.16001 0.16024 0.16137 Eigenvalues --- 0.17146 0.19115 0.20389 0.21827 0.22210 Eigenvalues --- 0.26921 0.30305 0.30777 0.31971 0.33309 Eigenvalues --- 0.33433 0.33842 0.34160 0.34479 0.34896 Eigenvalues --- 0.35019 0.35101 0.35264 0.35792 0.36168 Eigenvalues --- 0.37995 0.39424 0.39709 0.43950 0.48257 Eigenvalues --- 0.54419 0.58307 0.63646 Eigenvalue 1 is 7.91D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.56324 0.32331 0.32101 0.32046 0.26514 D30 D29 D38 D39 D37 1 0.26302 0.26296 -0.19247 -0.19130 -0.18987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.41218741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11608 0.17349 -0.20185 -0.40058 0.31286 Iteration 1 RMS(Cart)= 0.00168417 RMS(Int)= 0.00003495 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00003419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76733 0.00000 0.00000 -0.00001 -0.00001 2.76732 R2 2.53673 -0.00001 0.00002 -0.00003 -0.00001 2.53673 R3 2.05418 0.00000 -0.00001 -0.00001 -0.00002 2.05416 R4 2.53640 0.00001 -0.00001 0.00002 0.00000 2.53640 R5 2.05484 0.00000 0.00001 -0.00001 0.00000 2.05485 R6 2.83671 0.00000 0.00004 0.00001 0.00005 2.83676 R7 2.05368 0.00001 -0.00004 0.00002 -0.00002 2.05366 R8 2.91078 -0.00002 -0.00001 -0.00002 -0.00002 2.91076 R9 2.09221 0.00000 -0.00002 0.00001 -0.00002 2.09219 R10 2.11520 0.00002 0.00003 0.00005 0.00008 2.11529 R11 2.83582 -0.00002 -0.00003 -0.00002 -0.00004 2.83577 R12 2.10006 -0.00001 0.00000 -0.00003 -0.00003 2.10003 R13 2.10277 0.00002 0.00013 -0.00004 0.00011 2.10288 R14 2.05442 0.00000 0.00004 0.00001 0.00004 2.05446 R15 4.28882 0.00003 0.00072 0.00005 0.00078 4.28960 R16 2.97844 0.00001 0.00029 0.00006 0.00033 2.97877 R17 2.07286 0.00001 -0.00005 0.00006 0.00000 2.07287 R18 2.09469 0.00000 -0.00007 0.00001 -0.00007 2.09462 R19 2.75359 -0.00001 -0.00012 -0.00005 -0.00017 2.75342 R20 2.75774 0.00002 0.00024 -0.00001 0.00022 2.75795 R21 2.54245 0.00001 0.00000 0.00000 0.00000 2.54246 R22 2.01968 -0.00001 -0.00003 -0.00003 -0.00006 2.01962 R23 2.64950 0.00005 0.00017 0.00010 0.00027 2.64977 R24 2.01799 0.00001 0.00006 0.00002 0.00008 2.01807 R25 2.65435 -0.00002 -0.00017 -0.00007 -0.00023 2.65411 A1 2.10510 0.00000 0.00000 -0.00002 -0.00001 2.10509 A2 2.04179 0.00000 0.00000 0.00002 0.00001 2.04180 A3 2.13630 0.00000 0.00000 0.00000 0.00000 2.13629 A4 2.10615 0.00000 0.00001 -0.00001 0.00000 2.10615 A5 2.04151 0.00000 -0.00002 0.00000 -0.00002 2.04149 A6 2.13552 0.00000 0.00001 0.00001 0.00002 2.13554 A7 2.12831 0.00000 -0.00004 0.00001 -0.00004 2.12827 A8 2.13573 0.00000 0.00007 -0.00003 0.00005 2.13578 A9 2.01879 0.00000 -0.00003 0.00002 -0.00001 2.01878 A10 1.98503 -0.00001 0.00007 -0.00005 0.00005 1.98508 A11 1.92543 0.00000 -0.00005 0.00007 0.00002 1.92545 A12 1.88455 0.00001 0.00003 0.00005 0.00002 1.88457 A13 1.90983 0.00000 0.00008 0.00001 0.00007 1.90990 A14 1.90368 0.00000 -0.00019 0.00004 -0.00014 1.90354 A15 1.85019 -0.00001 0.00005 -0.00013 -0.00003 1.85016 A16 1.98152 0.00001 -0.00003 0.00001 -0.00004 1.98149 A17 1.91457 0.00000 0.00016 -0.00004 0.00013 1.91471 A18 1.90638 0.00000 -0.00001 0.00005 0.00004 1.90642 A19 1.88726 0.00000 0.00006 0.00000 0.00005 1.88731 A20 1.92246 -0.00001 0.00010 -0.00015 0.00000 1.92247 A21 1.84674 0.00001 -0.00030 0.00014 -0.00021 1.84654 A22 2.13139 0.00000 0.00004 0.00003 0.00008 2.13146 A23 2.13478 0.00000 -0.00011 0.00002 -0.00009 2.13469 A24 2.01666 -0.00001 0.00006 -0.00005 0.00001 2.01667 A25 2.64723 0.00001 -0.00072 0.00002 -0.00051 2.64671 A26 2.57688 0.00001 0.00021 -0.00016 0.00013 2.57701 A27 2.03533 -0.00001 0.00050 -0.00026 0.00028 2.03562 A28 1.89314 -0.00001 0.00006 0.00003 0.00009 1.89323 A29 1.89297 0.00001 -0.00030 0.00007 -0.00024 1.89273 A30 1.89417 0.00002 0.00001 0.00023 0.00019 1.89436 A31 1.88566 -0.00001 -0.00028 -0.00005 -0.00033 1.88534 A32 1.85453 0.00000 -0.00003 0.00000 -0.00002 1.85451 A33 2.38444 0.00003 0.00032 0.00011 0.00044 2.38487 A34 1.93165 -0.00001 -0.00008 -0.00005 -0.00013 1.93152 A35 1.96710 -0.00001 -0.00024 -0.00006 -0.00031 1.96679 A36 2.38625 -0.00002 -0.00011 -0.00012 -0.00024 2.38601 A37 1.92918 0.00001 0.00010 0.00002 0.00012 1.92930 A38 1.96776 0.00001 0.00001 0.00011 0.00012 1.96788 A39 2.75123 0.00001 -0.00127 -0.00033 -0.00143 2.74979 A40 1.85558 0.00000 0.00004 0.00001 0.00004 1.85562 A41 1.81201 0.00000 -0.00015 -0.00010 -0.00022 1.81179 A42 1.88984 0.00002 0.00046 0.00086 0.00135 1.89119 A43 1.85382 0.00000 -0.00002 0.00003 0.00000 1.85382 D1 -0.17753 0.00000 0.00007 -0.00001 0.00006 -0.17746 D2 2.96070 0.00000 0.00007 -0.00005 0.00002 2.96072 D3 2.96269 0.00000 0.00014 -0.00005 0.00008 2.96278 D4 -0.18226 0.00000 0.00013 -0.00009 0.00004 -0.18222 D5 -0.02274 0.00000 0.00001 0.00015 0.00016 -0.02259 D6 -3.13409 0.00000 0.00002 0.00011 0.00013 -3.13396 D7 3.12030 0.00000 -0.00005 0.00019 0.00013 3.12043 D8 0.00895 0.00000 -0.00005 0.00015 0.00011 0.00906 D9 -0.02703 0.00000 -0.00003 -0.00018 -0.00021 -0.02724 D10 -3.13888 0.00000 -0.00002 -0.00011 -0.00012 -3.13900 D11 3.11811 0.00000 -0.00003 -0.00013 -0.00016 3.11795 D12 0.00626 0.00000 -0.00001 -0.00006 -0.00007 0.00619 D13 0.38955 0.00000 -0.00006 0.00021 0.00015 0.38969 D14 2.54296 0.00000 0.00006 0.00024 0.00029 2.54326 D15 -1.72570 0.00000 0.00011 0.00016 0.00028 -1.72541 D16 -2.77992 0.00000 -0.00008 0.00014 0.00007 -2.77985 D17 -0.62651 0.00000 0.00004 0.00018 0.00021 -0.62629 D18 1.38802 0.00000 0.00009 0.00009 0.00020 1.38822 D19 -0.54020 0.00000 0.00014 -0.00007 0.00007 -0.54013 D20 1.57328 0.00000 0.00031 -0.00009 0.00021 1.57349 D21 -2.69312 0.00000 0.00004 0.00008 0.00006 -2.69306 D22 -2.70209 0.00000 0.00009 -0.00014 -0.00005 -2.70214 D23 -0.58861 0.00000 0.00026 -0.00016 0.00009 -0.58852 D24 1.42817 0.00000 -0.00001 0.00001 -0.00006 1.42811 D25 1.56433 0.00000 0.00009 -0.00001 0.00003 1.56435 D26 -2.60538 0.00000 0.00026 -0.00003 0.00017 -2.60521 D27 -0.58859 0.00001 -0.00001 0.00014 0.00002 -0.58857 D28 2.53235 0.00000 -0.00528 -0.00137 -0.00671 2.52564 D29 0.36727 0.00000 -0.00527 -0.00136 -0.00669 0.36058 D30 -1.68748 0.00000 -0.00530 -0.00133 -0.00668 -1.69416 D31 0.38457 0.00000 -0.00013 -0.00009 -0.00022 0.38435 D32 -2.78535 0.00000 -0.00014 -0.00005 -0.00020 -2.78555 D33 -1.74417 0.00000 -0.00035 -0.00005 -0.00040 -1.74457 D34 1.36910 0.00000 -0.00036 -0.00001 -0.00038 1.36871 D35 2.52866 0.00000 -0.00008 -0.00013 -0.00019 2.52847 D36 -0.64126 0.00000 -0.00009 -0.00009 -0.00017 -0.64143 D37 0.61616 0.00000 0.00154 -0.00020 0.00129 0.61745 D38 -1.57141 -0.00001 0.00151 -0.00015 0.00131 -1.57010 D39 2.67597 -0.00001 0.00156 -0.00014 0.00136 2.67733 D40 -0.15795 0.00000 0.00038 0.00041 0.00077 -0.15718 D41 1.80711 0.00001 0.00047 0.00074 0.00121 1.80833 D42 0.49077 0.00000 0.01255 0.00415 0.01673 0.50750 D43 1.65133 -0.00001 -0.00699 -0.00310 -0.01005 1.64128 D44 -2.48866 -0.00001 -0.00655 -0.00306 -0.00957 -2.49823 D45 -0.48479 0.00000 -0.00673 -0.00297 -0.00967 -0.49446 D46 -2.03805 0.00000 0.00087 0.00018 0.00106 -2.03699 D47 2.01816 0.00000 0.00019 0.00033 0.00051 2.01867 D48 -0.00596 0.00001 0.00054 0.00028 0.00081 -0.00514 D49 -2.25524 0.00002 -0.00014 0.00075 0.00066 -2.25457 D50 2.03695 -0.00001 -0.00058 -0.00017 -0.00075 2.03620 D51 -0.03411 0.00000 0.00010 0.00044 0.00064 -0.03347 D52 -2.02510 -0.00002 -0.00033 -0.00048 -0.00077 -2.02588 D53 1.99573 0.00002 -0.00005 0.00068 0.00068 1.99642 D54 0.00474 -0.00001 -0.00048 -0.00024 -0.00073 0.00401 D55 -0.00738 0.00000 0.00013 0.00005 0.00017 -0.00721 D56 3.13760 0.00000 0.00002 -0.00001 0.00001 3.13761 D57 3.13605 0.00000 0.00021 0.00011 0.00031 3.13637 D58 -0.00216 0.00000 0.00010 0.00006 0.00015 -0.00200 D59 0.00512 -0.00001 -0.00040 -0.00021 -0.00061 0.00450 D60 -3.13510 0.00000 -0.00034 -0.00016 -0.00051 -3.13561 D61 -1.93874 -0.00001 0.00022 -0.00016 0.00004 -1.93870 D62 -0.00174 0.00000 0.00025 0.00012 0.00038 -0.00136 D63 1.20537 -0.00001 0.00013 -0.00020 -0.00008 1.20528 D64 -3.14082 0.00000 0.00017 0.00008 0.00026 -3.14056 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007043 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-1.498030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074018 0.780551 -0.821134 2 6 0 0.494480 -0.297715 -1.624848 3 6 0 -0.801264 -0.624612 -1.499537 4 6 0 -1.702994 0.065296 -0.517520 5 6 0 -1.207749 1.461545 -0.095895 6 6 0 0.287117 1.592900 -0.098049 7 1 0 2.155930 0.883844 -0.841096 8 1 0 1.158827 -0.807458 -2.318531 9 1 0 -1.259184 -1.421076 -2.080040 10 1 0 -2.727983 0.146554 -0.928074 11 1 0 -1.623477 2.229798 -0.782858 12 1 0 0.687180 2.406007 0.502580 13 1 0 -1.612504 1.705191 0.911642 14 1 0 -1.784950 -0.583347 0.391061 15 6 0 -2.203180 -0.350999 2.982205 16 6 0 -0.611159 0.446067 4.420065 17 6 0 -1.246660 1.514479 3.905516 18 1 0 -3.157123 -0.733613 3.365376 19 1 0 0.186044 0.274404 5.110859 20 1 0 -1.187991 2.576128 4.005029 21 1 0 -1.915548 -0.667696 1.959673 22 8 0 -1.144827 -0.743309 3.903596 23 8 0 -2.247028 1.107568 3.007575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464404 0.000000 3 C 2.439548 1.342206 0.000000 4 C 2.883673 2.487337 1.501148 0.000000 5 C 2.489214 2.886222 2.547055 1.540307 0.000000 6 C 1.342377 2.438963 2.840088 2.543634 1.500627 7 H 1.087015 2.184209 3.384373 3.958032 3.493337 8 H 2.184299 1.087378 2.132168 3.492185 3.960955 9 H 3.446134 2.131778 1.086753 2.201758 3.499855 10 H 3.855982 3.326730 2.152559 1.107140 2.175508 11 H 3.062395 3.403382 3.055703 2.182155 1.111288 12 H 2.131659 3.445751 3.925377 3.497494 2.200213 13 H 3.327892 3.858081 3.449619 2.177142 1.112798 14 H 3.391657 3.056350 2.131596 1.119363 2.179879 15 C 5.146437 5.339021 4.703854 3.559713 3.708220 16 C 5.515602 6.190043 6.018653 5.071177 4.667013 17 C 5.316523 6.074582 5.829982 4.676711 4.001951 18 H 6.141833 6.198915 5.406416 4.222514 4.538631 19 H 6.019404 6.766994 6.743911 5.940609 5.519261 20 H 5.624289 6.541040 6.379227 5.198361 4.249737 21 H 4.332183 4.335194 3.634503 2.592091 3.043025 22 O 5.437692 5.783561 5.415346 4.528979 4.567413 23 O 5.078907 5.563275 5.040311 3.715992 3.291949 6 7 8 9 10 6 C 0.000000 7 H 2.132450 0.000000 8 H 3.384101 2.457139 0.000000 9 H 3.924715 4.302400 2.506029 0.000000 10 H 3.445531 4.940017 4.236838 2.437593 0.000000 11 H 2.127198 4.012344 4.395956 3.891565 2.362399 12 H 1.087174 2.505928 4.302031 5.010472 4.337653 13 H 2.154215 4.236484 4.942438 4.341491 2.656727 14 H 3.044461 4.381940 4.007235 2.661683 1.778253 15 C 4.412288 5.928264 6.293587 5.259517 3.976589 16 C 4.747155 5.960558 7.079043 6.793933 5.759622 17 C 4.288025 5.874152 7.065163 6.666673 5.237283 18 H 5.410246 6.967001 7.137203 5.807524 4.403700 19 H 5.374139 6.299019 7.570506 7.528105 6.706461 20 H 4.469668 6.126219 7.546099 7.280850 5.710509 21 H 3.767791 5.179625 5.270136 4.161451 3.108398 22 O 4.849897 6.004559 6.635193 6.022985 5.161713 23 O 4.037616 5.852210 6.605647 5.766603 4.079731 11 12 13 14 15 11 H 0.000000 12 H 2.650006 0.000000 13 H 1.773883 2.438651 0.000000 14 H 3.052531 3.880735 2.353327 0.000000 15 C 4.601333 4.701468 2.977255 2.634944 0.000000 16 C 5.592575 4.568779 3.859679 4.320921 2.288512 17 C 4.757576 4.014291 3.022168 4.128200 2.290730 18 H 5.323694 5.729876 3.788724 3.279023 1.096914 19 H 6.467908 5.102069 4.786998 5.186237 3.260474 20 H 4.820109 3.976475 3.241572 4.837294 3.262644 21 H 4.000282 4.283102 2.611666 1.576297 1.108423 22 O 5.570576 4.984109 3.894312 3.573968 1.457045 23 O 4.001949 4.070690 2.269958 3.149422 1.459447 16 17 18 19 20 16 C 0.000000 17 C 1.345410 0.000000 18 H 2.997656 2.999256 0.000000 19 H 1.068736 2.245725 3.903789 0.000000 20 H 2.245473 1.067915 3.903975 2.899787 0.000000 21 H 2.999238 2.999268 1.876661 3.903103 3.903231 22 O 1.402197 2.260085 2.083053 2.065052 3.321266 23 O 2.260261 1.404496 2.084765 3.322319 2.067157 21 22 23 21 H 0.000000 22 O 2.092502 0.000000 23 O 2.087952 2.333120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.529151 -1.292329 -0.574297 2 6 0 3.182275 -0.017246 -0.877728 3 6 0 2.730828 1.127779 -0.342350 4 6 0 1.528211 1.164841 0.555306 5 6 0 1.212827 -0.185733 1.225403 6 6 0 1.603036 -1.372578 0.394129 7 1 0 2.829092 -2.153323 -1.166182 8 1 0 4.039577 -0.049019 -1.545870 9 1 0 3.192742 2.089226 -0.550401 10 1 0 1.653408 1.941930 1.333906 11 1 0 1.745411 -0.254717 2.198315 12 1 0 1.106087 -2.305874 0.647008 13 1 0 0.128119 -0.229050 1.470050 14 1 0 0.648125 1.482498 -0.059116 15 6 0 -1.967443 1.168829 -0.116959 16 6 0 -2.959226 -0.784570 -0.778687 17 6 0 -2.658821 -0.918309 0.525920 18 1 0 -2.576530 2.051383 0.113980 19 1 0 -3.411962 -1.385826 -1.537448 20 1 0 -2.768674 -1.670785 1.275689 21 1 0 -0.896952 1.348748 -0.341187 22 8 0 -2.568114 0.476868 -1.249816 23 8 0 -2.043570 0.246971 1.011920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033158 0.5321167 0.5122749 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6712595575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000398 -0.000031 0.000185 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589853430110E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9984 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 -0.000010914 0.000000928 0.000000723 2 6 0.000004365 0.000000167 -0.000007269 3 6 -0.000007123 0.000022062 0.000019318 4 6 0.000007585 0.000003952 0.000003349 5 6 -0.000026258 0.000000900 -0.000009003 6 6 0.000007279 0.000003936 0.000005775 7 1 0.000002711 -0.000000154 0.000001206 8 1 -0.000001367 -0.000000980 0.000001911 9 1 -0.000001381 -0.000004930 -0.000005020 10 1 -0.000001548 0.000000262 0.000005771 11 1 0.000003848 -0.000015454 -0.000016529 12 1 -0.000010047 0.000002047 -0.000002469 13 1 0.000039468 -0.000009959 -0.000018836 14 1 -0.000006741 0.000001560 -0.000014047 15 6 0.000013595 0.000048958 0.000019931 16 6 0.000005157 -0.000018571 -0.000002103 17 6 -0.000009763 0.000017928 0.000030037 18 1 -0.000011940 -0.000028245 -0.000015508 19 1 -0.000001129 0.000006845 0.000000810 20 1 0.000006103 -0.000003599 -0.000000593 21 1 -0.000007501 -0.000007478 -0.000008145 22 8 -0.000003138 -0.000002617 0.000016427 23 8 0.000008739 -0.000017559 -0.000005737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048958 RMS 0.000013130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028795 RMS 0.000008121 Search for a local minimum. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 DE= -1.84D-07 DEPred=-1.50D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.68D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00007 0.00049 0.00101 0.00208 0.00695 Eigenvalues --- 0.00957 0.01020 0.01424 0.01663 0.01973 Eigenvalues --- 0.02119 0.02282 0.02294 0.02400 0.02751 Eigenvalues --- 0.03335 0.03594 0.04200 0.04680 0.04834 Eigenvalues --- 0.05781 0.06180 0.06826 0.07294 0.07470 Eigenvalues --- 0.08393 0.09201 0.10074 0.12479 0.14850 Eigenvalues --- 0.15780 0.15996 0.16002 0.16020 0.16164 Eigenvalues --- 0.17375 0.19293 0.20457 0.21851 0.22176 Eigenvalues --- 0.26868 0.30405 0.31117 0.32002 0.33279 Eigenvalues --- 0.33610 0.33880 0.34161 0.34455 0.34968 Eigenvalues --- 0.35062 0.35113 0.35278 0.36034 0.36165 Eigenvalues --- 0.38192 0.39626 0.40389 0.44694 0.48564 Eigenvalues --- 0.54401 0.58221 0.63642 Eigenvalue 1 is 7.30D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.54948 0.32521 0.32358 0.32354 0.25782 D30 D29 D38 D39 D37 1 0.25660 0.25619 -0.19857 -0.19764 -0.19658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.31388747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68720 -0.72598 -0.06346 0.09956 0.00267 Iteration 1 RMS(Cart)= 0.00124997 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76732 0.00000 -0.00001 0.00001 -0.00001 2.76731 R2 2.53673 -0.00001 -0.00002 0.00001 -0.00001 2.53672 R3 2.05416 0.00000 -0.00001 0.00001 0.00000 2.05416 R4 2.53640 0.00000 0.00000 -0.00001 0.00000 2.53640 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05484 R6 2.83676 -0.00002 0.00003 -0.00005 -0.00002 2.83674 R7 2.05366 0.00001 0.00000 0.00001 0.00000 2.05367 R8 2.91076 -0.00002 0.00000 -0.00004 -0.00004 2.91072 R9 2.09219 0.00000 -0.00001 0.00000 0.00000 2.09219 R10 2.11529 -0.00001 0.00008 -0.00004 0.00004 2.11533 R11 2.83577 -0.00001 -0.00003 0.00002 -0.00001 2.83577 R12 2.10003 0.00000 -0.00002 0.00001 -0.00002 2.10001 R13 2.10288 -0.00001 0.00004 -0.00002 0.00002 2.10290 R14 2.05446 0.00000 0.00003 0.00001 0.00004 2.05450 R15 4.28960 0.00003 0.00049 0.00025 0.00073 4.29033 R16 2.97877 0.00001 -0.00019 0.00039 0.00021 2.97898 R17 2.07287 0.00001 0.00001 0.00001 0.00003 2.07290 R18 2.09462 0.00001 -0.00002 0.00001 -0.00001 2.09461 R19 2.75342 0.00001 -0.00010 -0.00005 -0.00014 2.75327 R20 2.75795 -0.00001 0.00011 0.00001 0.00012 2.75807 R21 2.54246 0.00001 -0.00001 0.00001 0.00000 2.54245 R22 2.01962 0.00000 -0.00004 -0.00001 -0.00005 2.01957 R23 2.64977 0.00000 0.00016 0.00002 0.00018 2.64995 R24 2.01807 0.00000 0.00005 0.00000 0.00005 2.01811 R25 2.65411 0.00002 -0.00013 -0.00002 -0.00015 2.65396 A1 2.10509 0.00000 -0.00001 -0.00001 -0.00002 2.10507 A2 2.04180 0.00000 0.00001 0.00001 0.00002 2.04182 A3 2.13629 0.00000 0.00000 0.00000 0.00000 2.13629 A4 2.10615 0.00000 0.00000 0.00001 0.00001 2.10615 A5 2.04149 0.00000 -0.00001 0.00001 0.00000 2.04149 A6 2.13554 0.00000 0.00001 -0.00001 -0.00001 2.13553 A7 2.12827 0.00001 0.00001 0.00003 0.00004 2.12831 A8 2.13578 0.00000 0.00001 -0.00002 -0.00001 2.13577 A9 2.01878 0.00000 -0.00002 -0.00001 -0.00003 2.01875 A10 1.98508 -0.00001 0.00003 0.00001 0.00005 1.98512 A11 1.92545 0.00000 0.00001 -0.00002 -0.00001 1.92544 A12 1.88457 0.00000 0.00001 0.00000 0.00001 1.88458 A13 1.90990 0.00000 0.00003 0.00000 0.00003 1.90993 A14 1.90354 0.00001 -0.00005 0.00007 0.00003 1.90357 A15 1.85016 0.00000 -0.00005 -0.00007 -0.00012 1.85004 A16 1.98149 0.00002 0.00001 0.00005 0.00007 1.98155 A17 1.91471 -0.00001 0.00005 -0.00004 0.00001 1.91471 A18 1.90642 -0.00001 0.00004 0.00001 0.00005 1.90648 A19 1.88731 0.00000 0.00003 0.00000 0.00003 1.88735 A20 1.92247 -0.00001 -0.00007 -0.00008 -0.00015 1.92232 A21 1.84654 0.00001 -0.00007 0.00006 -0.00002 1.84652 A22 2.13146 -0.00001 0.00007 0.00000 0.00007 2.13153 A23 2.13469 0.00001 -0.00005 0.00002 -0.00003 2.13466 A24 2.01667 -0.00001 -0.00002 -0.00002 -0.00004 2.01663 A25 2.64671 0.00001 -0.00011 0.00026 0.00015 2.64687 A26 2.57701 0.00000 0.00036 -0.00013 0.00026 2.57727 A27 2.03562 -0.00002 0.00007 -0.00013 -0.00006 2.03556 A28 1.89323 -0.00001 0.00006 -0.00001 0.00006 1.89329 A29 1.89273 0.00002 -0.00011 0.00004 -0.00007 1.89265 A30 1.89436 0.00001 0.00014 0.00004 0.00017 1.89453 A31 1.88534 0.00000 -0.00014 0.00003 -0.00010 1.88523 A32 1.85451 0.00000 -0.00003 0.00004 0.00001 1.85451 A33 2.38487 -0.00001 0.00026 0.00002 0.00028 2.38515 A34 1.93152 0.00000 -0.00009 0.00000 -0.00009 1.93143 A35 1.96679 0.00001 -0.00018 -0.00002 -0.00019 1.96660 A36 2.38601 0.00000 -0.00015 -0.00005 -0.00021 2.38580 A37 1.92930 0.00000 0.00007 0.00001 0.00008 1.92938 A38 1.96788 0.00001 0.00008 0.00004 0.00012 1.96800 A39 2.74979 0.00000 -0.00063 -0.00021 -0.00082 2.74897 A40 1.85562 0.00000 0.00004 -0.00002 0.00001 1.85563 A41 1.81179 0.00000 0.00012 -0.00013 0.00000 1.81179 A42 1.89119 0.00002 0.00030 0.00082 0.00112 1.89232 A43 1.85382 0.00000 0.00001 -0.00003 -0.00001 1.85381 D1 -0.17746 0.00000 0.00009 0.00007 0.00016 -0.17730 D2 2.96072 0.00000 0.00007 0.00003 0.00010 2.96082 D3 2.96278 0.00000 0.00014 0.00007 0.00020 2.96298 D4 -0.18222 0.00000 0.00011 0.00003 0.00014 -0.18208 D5 -0.02259 0.00000 0.00013 0.00005 0.00018 -0.02241 D6 -3.13396 0.00000 0.00015 0.00005 0.00019 -3.13377 D7 3.12043 0.00000 0.00009 0.00004 0.00013 3.12057 D8 0.00906 0.00000 0.00010 0.00004 0.00015 0.00921 D9 -0.02724 0.00000 -0.00013 -0.00003 -0.00016 -0.02740 D10 -3.13900 0.00000 -0.00009 -0.00009 -0.00018 -3.13918 D11 3.11795 0.00000 -0.00010 0.00001 -0.00009 3.11785 D12 0.00619 0.00000 -0.00006 -0.00005 -0.00012 0.00607 D13 0.38969 0.00000 -0.00004 -0.00011 -0.00015 0.38955 D14 2.54326 0.00000 0.00004 -0.00012 -0.00008 2.54317 D15 -1.72541 0.00000 -0.00001 -0.00021 -0.00022 -1.72564 D16 -2.77985 0.00000 -0.00008 -0.00005 -0.00012 -2.77998 D17 -0.62629 0.00000 0.00000 -0.00006 -0.00006 -0.62635 D18 1.38822 0.00000 -0.00005 -0.00015 -0.00020 1.38802 D19 -0.54013 0.00000 0.00025 0.00020 0.00044 -0.53969 D20 1.57349 0.00000 0.00033 0.00021 0.00054 1.57403 D21 -2.69306 0.00000 0.00030 0.00026 0.00055 -2.69251 D22 -2.70214 0.00000 0.00018 0.00022 0.00040 -2.70175 D23 -0.58852 0.00000 0.00027 0.00023 0.00049 -0.58803 D24 1.42811 0.00000 0.00023 0.00028 0.00051 1.42862 D25 1.56435 0.00000 0.00025 0.00026 0.00051 1.56486 D26 -2.60521 0.00000 0.00033 0.00027 0.00060 -2.60461 D27 -0.58857 0.00000 0.00030 0.00032 0.00061 -0.58796 D28 2.52564 0.00000 -0.00088 -0.00012 -0.00100 2.52464 D29 0.36058 0.00000 -0.00090 -0.00019 -0.00108 0.35950 D30 -1.69416 0.00000 -0.00088 -0.00018 -0.00107 -1.69523 D31 0.38435 0.00000 -0.00029 -0.00017 -0.00047 0.38388 D32 -2.78555 0.00000 -0.00031 -0.00017 -0.00048 -2.78603 D33 -1.74457 0.00001 -0.00039 -0.00015 -0.00054 -1.74512 D34 1.36871 0.00001 -0.00040 -0.00015 -0.00056 1.36815 D35 2.52847 0.00000 -0.00029 -0.00018 -0.00046 2.52801 D36 -0.64143 0.00000 -0.00030 -0.00018 -0.00048 -0.64191 D37 0.61745 0.00000 -0.00164 -0.00057 -0.00222 0.61523 D38 -1.57010 -0.00001 -0.00164 -0.00059 -0.00223 -1.57234 D39 2.67733 -0.00001 -0.00160 -0.00059 -0.00219 2.67513 D40 -0.15718 0.00000 0.00216 0.00002 0.00218 -0.15501 D41 1.80833 0.00000 0.00236 0.00026 0.00262 1.81094 D42 0.50750 0.00000 0.00322 0.00169 0.00491 0.51241 D43 1.64128 0.00000 -0.00222 -0.00215 -0.00437 1.63690 D44 -2.49823 -0.00001 -0.00198 -0.00222 -0.00420 -2.50243 D45 -0.49446 0.00000 -0.00201 -0.00214 -0.00416 -0.49861 D46 -2.03699 -0.00002 0.00060 -0.00017 0.00044 -2.03656 D47 2.01867 0.00001 0.00038 -0.00003 0.00035 2.01902 D48 -0.00514 0.00000 0.00049 -0.00010 0.00038 -0.00476 D49 -2.25457 0.00002 -0.00004 0.00095 0.00091 -2.25366 D50 2.03620 0.00000 -0.00043 0.00010 -0.00034 2.03587 D51 -0.03347 0.00001 -0.00011 0.00084 0.00072 -0.03275 D52 -2.02588 -0.00002 -0.00051 -0.00001 -0.00052 -2.02640 D53 1.99642 0.00002 -0.00004 0.00092 0.00087 1.99729 D54 0.00401 0.00000 -0.00044 0.00007 -0.00037 0.00364 D55 -0.00721 0.00000 0.00009 0.00014 0.00023 -0.00697 D56 3.13761 0.00000 0.00000 0.00005 0.00005 3.13765 D57 3.13637 0.00000 0.00018 0.00003 0.00021 3.13658 D58 -0.00200 0.00000 0.00009 -0.00007 0.00002 -0.00198 D59 0.00450 0.00000 -0.00037 0.00011 -0.00026 0.00424 D60 -3.13561 0.00000 -0.00030 0.00002 -0.00028 -3.13589 D61 -1.93870 0.00000 -0.00006 -0.00020 -0.00026 -1.93896 D62 -0.00136 0.00000 0.00023 0.00000 0.00023 -0.00114 D63 1.20528 0.00000 -0.00013 -0.00027 -0.00040 1.20489 D64 -3.14056 0.00000 0.00016 -0.00007 0.00009 -3.14048 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-8.687591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074148 0.780679 -0.822708 2 6 0 0.494282 -0.297931 -1.625715 3 6 0 -0.801413 -0.624765 -1.499756 4 6 0 -1.702751 0.065399 -0.517577 5 6 0 -1.207308 1.461674 -0.096341 6 6 0 0.287535 1.593227 -0.099537 7 1 0 2.156035 0.884091 -0.843285 8 1 0 1.158336 -0.807947 -2.319475 9 1 0 -1.259591 -1.421377 -2.079858 10 1 0 -2.727880 0.146604 -0.927786 11 1 0 -1.623652 2.229894 -0.782955 12 1 0 0.687852 2.406712 0.500445 13 1 0 -1.611244 1.705321 0.911536 14 1 0 -1.784532 -0.583111 0.391142 15 6 0 -2.202489 -0.351101 2.982255 16 6 0 -0.612442 0.445969 4.422335 17 6 0 -1.247420 1.514345 3.907068 18 1 0 -3.156910 -0.733678 3.364316 19 1 0 0.183733 0.274052 5.114211 20 1 0 -1.188850 2.575994 4.006899 21 1 0 -1.913851 -0.667636 1.959960 22 8 0 -1.145225 -0.743436 3.904766 23 8 0 -2.246386 1.107527 3.007654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464399 0.000000 3 C 2.439548 1.342204 0.000000 4 C 2.883730 2.487354 1.501137 0.000000 5 C 2.489258 2.886279 2.547068 1.540288 0.000000 6 C 1.342374 2.438943 2.840055 2.543670 1.500624 7 H 1.087013 2.184215 3.384391 3.958102 3.493366 8 H 2.184292 1.087377 2.132162 3.492190 3.961033 9 H 3.446130 2.131771 1.086755 2.201730 3.499865 10 H 3.855971 3.326717 2.152542 1.107139 2.175512 11 H 3.062666 3.403790 3.055971 2.182137 1.111279 12 H 2.131652 3.445739 3.925375 3.497584 2.200200 13 H 3.327746 3.857966 3.449559 2.177172 1.112809 14 H 3.391962 3.056474 2.131608 1.119385 2.179902 15 C 5.147332 5.339362 4.703863 3.559780 3.708678 16 C 5.519701 6.193314 6.021075 5.073100 4.669471 17 C 5.319654 6.076969 5.831677 4.678061 4.003956 18 H 6.142174 6.198507 5.405499 4.221634 4.538355 19 H 6.024659 6.771278 6.747069 5.943011 5.522254 20 H 5.627559 6.543602 6.381083 5.199814 4.251897 21 H 4.332320 4.335073 3.634418 2.592314 3.043278 22 O 5.440363 5.785557 5.416746 4.530139 4.568941 23 O 5.079808 5.563693 5.040389 3.716022 3.292398 6 7 8 9 10 6 C 0.000000 7 H 2.132446 0.000000 8 H 3.384088 2.457139 0.000000 9 H 3.924679 4.302418 2.506010 0.000000 10 H 3.445496 4.940006 4.236820 2.437561 0.000000 11 H 2.127214 4.012587 4.396456 3.891822 2.362285 12 H 1.087194 2.505902 4.302016 5.010465 4.337644 13 H 2.154112 4.236296 4.942319 4.341467 2.656987 14 H 3.044778 4.382301 4.007302 2.661596 1.778190 15 C 4.413397 5.929350 6.293822 5.259233 3.976452 16 C 4.751157 5.965164 7.082370 6.795903 5.760946 17 C 4.291292 5.877633 7.067569 6.667975 5.238157 18 H 5.410819 6.967673 7.136690 5.806184 4.402398 19 H 5.379048 6.305068 7.574976 7.530756 6.708164 20 H 4.473071 6.129852 7.548732 7.282348 5.711538 21 H 3.768174 5.179770 5.269876 4.161288 3.108812 22 O 4.852549 6.007591 6.637148 6.023986 5.162415 23 O 4.038725 5.853287 6.606018 5.766445 4.079571 11 12 13 14 15 11 H 0.000000 12 H 2.649798 0.000000 13 H 1.773874 2.438603 0.000000 14 H 3.052438 3.881194 2.353244 0.000000 15 C 4.601456 4.703082 2.977637 2.634841 0.000000 16 C 5.594638 4.573456 3.861255 4.322421 2.288537 17 C 4.759188 4.018292 3.023583 4.129110 2.290704 18 H 5.322921 5.731142 3.788658 3.278087 1.096929 19 H 6.470588 5.107759 4.788835 5.188080 3.260384 20 H 4.821985 3.980689 3.243110 4.838231 3.262705 21 H 4.000435 4.283767 2.611836 1.576407 1.108419 22 O 5.571742 4.987284 3.895255 3.574909 1.456969 23 O 4.002026 4.072312 2.270346 3.149238 1.459510 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.997547 2.999056 0.000000 19 H 1.068710 2.245822 3.903529 0.000000 20 H 2.245404 1.067940 3.903857 2.899837 0.000000 21 H 2.999512 2.999399 1.876638 3.903323 3.903424 22 O 1.402291 2.260094 2.083041 2.064986 3.321288 23 O 2.260256 1.404415 2.084777 3.322309 2.067189 21 22 23 21 H 0.000000 22 O 2.092558 0.000000 23 O 2.087928 2.333117 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.530722 -1.291396 -0.575987 2 6 0 3.183039 -0.015549 -0.877915 3 6 0 2.731013 1.128536 -0.341023 4 6 0 1.528422 1.163857 0.556719 5 6 0 1.213549 -0.187736 1.224955 6 6 0 1.604690 -1.373352 0.392370 7 1 0 2.831202 -2.151516 -1.168864 8 1 0 4.040283 -0.045981 -1.546193 9 1 0 3.192442 2.090489 -0.547820 10 1 0 1.653314 1.939950 1.336359 11 1 0 1.745731 -0.257641 2.198011 12 1 0 1.108459 -2.307319 0.644263 13 1 0 0.128752 -0.232072 1.469071 14 1 0 0.648180 1.482106 -0.057214 15 6 0 -1.967279 1.168503 -0.115658 16 6 0 -2.961754 -0.782950 -0.779171 17 6 0 -2.660390 -0.918713 0.525004 18 1 0 -2.575411 2.051257 0.117096 19 1 0 -3.415860 -1.382440 -1.538473 20 1 0 -2.770493 -1.672208 1.273749 21 1 0 -0.896781 1.347858 -0.340291 22 8 0 -2.569413 0.478709 -1.248962 23 8 0 -2.043323 0.245081 1.012029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037858 0.5317565 0.5119401 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6448247639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000696 -0.000049 -0.000013 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589855065346E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 0.9984 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 -0.000014939 -0.000001192 0.000001702 2 6 0.000004957 0.000000248 -0.000008259 3 6 -0.000007452 0.000017546 0.000016611 4 6 -0.000001162 -0.000009033 0.000016841 5 6 -0.000019084 0.000009453 0.000003268 6 6 0.000014540 0.000014070 0.000006871 7 1 0.000003402 0.000000508 -0.000000524 8 1 -0.000001025 -0.000000767 0.000000251 9 1 -0.000000090 -0.000007616 -0.000003896 10 1 -0.000003188 0.000004772 0.000001722 11 1 0.000004234 -0.000013253 -0.000019682 12 1 -0.000012530 -0.000005170 -0.000002863 13 1 0.000030682 -0.000015066 -0.000021331 14 1 0.000001678 0.000008300 -0.000020743 15 6 -0.000012459 0.000076346 0.000000360 16 6 -0.000024469 -0.000072838 -0.000031198 17 6 0.000034959 0.000041495 0.000060653 18 1 -0.000007136 -0.000029277 -0.000015862 19 1 0.000007814 0.000021025 0.000006437 20 1 -0.000003822 -0.000009660 -0.000005374 21 1 -0.000001787 -0.000011395 -0.000004652 22 8 0.000019530 0.000022350 0.000040945 23 8 -0.000012652 -0.000040847 -0.000021277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076346 RMS 0.000021396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047323 RMS 0.000010097 Search for a local minimum. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 DE= -1.64D-07 DEPred=-8.69D-08 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.09D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00037 0.00100 0.00151 0.00603 Eigenvalues --- 0.00833 0.01025 0.01414 0.01662 0.01978 Eigenvalues --- 0.02109 0.02252 0.02314 0.02421 0.02752 Eigenvalues --- 0.03119 0.03514 0.04129 0.04635 0.04849 Eigenvalues --- 0.05746 0.06142 0.06804 0.07306 0.07470 Eigenvalues --- 0.08385 0.08594 0.09860 0.12559 0.15376 Eigenvalues --- 0.15957 0.16000 0.16005 0.16040 0.16549 Eigenvalues --- 0.17296 0.19270 0.20466 0.22022 0.22307 Eigenvalues --- 0.26743 0.30417 0.31377 0.32026 0.33266 Eigenvalues --- 0.33647 0.33930 0.34112 0.34420 0.34984 Eigenvalues --- 0.35075 0.35108 0.35228 0.36144 0.36330 Eigenvalues --- 0.38592 0.39535 0.40855 0.47067 0.52955 Eigenvalues --- 0.54406 0.58199 0.63538 Eigenvalue 1 is 7.51D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.55842 0.34050 0.33845 0.33802 0.25109 D30 D29 D38 D39 D37 1 0.24956 0.24937 -0.18139 -0.18067 -0.17959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.08581301D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.66307 -3.03204 0.24349 0.12442 0.00107 Iteration 1 RMS(Cart)= 0.00440116 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76731 0.00000 -0.00001 -0.00001 -0.00002 2.76729 R2 2.53672 0.00000 -0.00001 -0.00002 -0.00003 2.53669 R3 2.05416 0.00000 0.00000 -0.00001 -0.00001 2.05415 R4 2.53640 0.00000 0.00000 0.00001 0.00000 2.53640 R5 2.05484 0.00000 -0.00001 0.00000 -0.00001 2.05484 R6 2.83674 -0.00001 -0.00009 0.00006 -0.00002 2.83671 R7 2.05367 0.00001 0.00002 0.00001 0.00004 2.05370 R8 2.91072 -0.00001 -0.00010 0.00007 -0.00003 2.91070 R9 2.09219 0.00000 0.00000 0.00003 0.00003 2.09222 R10 2.11533 -0.00002 0.00003 -0.00002 0.00002 2.11535 R11 2.83577 -0.00001 0.00001 -0.00001 0.00000 2.83577 R12 2.10001 0.00000 -0.00003 0.00001 -0.00002 2.09999 R13 2.10290 -0.00001 0.00001 0.00001 0.00002 2.10293 R14 2.05450 -0.00001 0.00007 -0.00003 0.00004 2.05454 R15 4.29033 0.00002 0.00167 0.00012 0.00179 4.29212 R16 2.97898 0.00000 0.00017 -0.00005 0.00013 2.97910 R17 2.07290 0.00001 0.00009 -0.00001 0.00008 2.07298 R18 2.09461 0.00001 -0.00001 0.00000 -0.00001 2.09460 R19 2.75327 0.00003 -0.00028 0.00000 -0.00028 2.75299 R20 2.75807 -0.00002 0.00016 -0.00002 0.00013 2.75821 R21 2.54245 0.00001 0.00001 -0.00001 0.00000 2.54245 R22 2.01957 0.00001 -0.00010 0.00002 -0.00008 2.01948 R23 2.64995 -0.00004 0.00033 -0.00003 0.00030 2.65024 R24 2.01811 -0.00001 0.00008 -0.00001 0.00007 2.01818 R25 2.65396 0.00005 -0.00028 0.00004 -0.00024 2.65372 A1 2.10507 0.00000 -0.00004 0.00003 -0.00002 2.10506 A2 2.04182 0.00000 0.00004 -0.00001 0.00003 2.04185 A3 2.13629 0.00000 0.00000 -0.00001 -0.00001 2.13628 A4 2.10615 0.00000 0.00002 0.00000 0.00002 2.10617 A5 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 A6 2.13553 0.00000 -0.00002 0.00000 -0.00002 2.13551 A7 2.12831 0.00000 0.00011 -0.00001 0.00010 2.12841 A8 2.13577 0.00000 -0.00006 -0.00002 -0.00008 2.13569 A9 2.01875 0.00000 -0.00005 0.00002 -0.00003 2.01872 A10 1.98512 -0.00001 0.00009 0.00000 0.00009 1.98522 A11 1.92544 0.00000 -0.00001 -0.00001 -0.00002 1.92543 A12 1.88458 0.00000 0.00007 -0.00006 0.00002 1.88460 A13 1.90993 0.00000 0.00005 -0.00003 0.00002 1.90995 A14 1.90357 0.00000 0.00006 0.00007 0.00013 1.90370 A15 1.85004 0.00000 -0.00030 0.00003 -0.00027 1.84977 A16 1.98155 0.00001 0.00017 0.00000 0.00017 1.98172 A17 1.91471 -0.00001 -0.00006 0.00000 -0.00006 1.91466 A18 1.90648 -0.00001 0.00008 0.00006 0.00014 1.90661 A19 1.88735 0.00000 0.00005 -0.00005 0.00000 1.88735 A20 1.92232 -0.00001 -0.00037 0.00005 -0.00032 1.92199 A21 1.84652 0.00002 0.00013 -0.00006 0.00007 1.84659 A22 2.13153 -0.00001 0.00013 0.00000 0.00013 2.13167 A23 2.13466 0.00001 -0.00002 0.00000 -0.00002 2.13463 A24 2.01663 -0.00001 -0.00011 0.00000 -0.00011 2.01652 A25 2.64687 0.00001 0.00055 0.00018 0.00071 2.64758 A26 2.57727 0.00000 0.00071 -0.00028 0.00042 2.57769 A27 2.03556 -0.00002 -0.00033 0.00002 -0.00031 2.03525 A28 1.89329 -0.00001 0.00009 0.00003 0.00013 1.89342 A29 1.89265 0.00002 -0.00001 0.00002 0.00001 1.89266 A30 1.89453 0.00001 0.00041 0.00000 0.00040 1.89493 A31 1.88523 0.00000 -0.00019 -0.00004 -0.00024 1.88500 A32 1.85451 0.00000 0.00006 -0.00003 0.00003 1.85454 A33 2.38515 -0.00003 0.00048 -0.00007 0.00041 2.38556 A34 1.93143 0.00001 -0.00015 -0.00001 -0.00016 1.93127 A35 1.96660 0.00002 -0.00033 0.00009 -0.00025 1.96636 A36 2.38580 0.00001 -0.00041 0.00001 -0.00040 2.38540 A37 1.92938 -0.00001 0.00014 -0.00001 0.00013 1.92951 A38 1.96800 0.00000 0.00028 0.00000 0.00028 1.96828 A39 2.74897 -0.00001 -0.00166 -0.00037 -0.00204 2.74694 A40 1.85563 0.00001 -0.00001 0.00004 0.00003 1.85566 A41 1.81179 0.00000 0.00004 -0.00001 0.00002 1.81181 A42 1.89232 0.00002 0.00233 0.00123 0.00357 1.89589 A43 1.85381 0.00000 -0.00004 0.00002 -0.00002 1.85378 D1 -0.17730 0.00000 0.00035 -0.00002 0.00033 -0.17697 D2 2.96082 0.00000 0.00021 0.00006 0.00028 2.96110 D3 2.96298 0.00000 0.00042 -0.00001 0.00040 2.96339 D4 -0.18208 0.00000 0.00028 0.00007 0.00035 -0.18173 D5 -0.02241 0.00000 0.00039 -0.00003 0.00036 -0.02205 D6 -3.13377 0.00000 0.00043 -0.00005 0.00037 -3.13340 D7 3.12057 0.00000 0.00032 -0.00004 0.00028 3.12085 D8 0.00921 0.00000 0.00035 -0.00006 0.00029 0.00950 D9 -0.02740 0.00000 -0.00033 0.00008 -0.00025 -0.02765 D10 -3.13918 0.00000 -0.00041 0.00013 -0.00028 -3.13947 D11 3.11785 0.00000 -0.00018 -0.00001 -0.00019 3.11766 D12 0.00607 0.00000 -0.00027 0.00004 -0.00023 0.00585 D13 0.38955 0.00000 -0.00036 -0.00010 -0.00045 0.38909 D14 2.54317 0.00000 -0.00023 -0.00014 -0.00037 2.54280 D15 -1.72564 0.00000 -0.00055 -0.00014 -0.00069 -1.72633 D16 -2.77998 0.00000 -0.00028 -0.00014 -0.00042 -2.78040 D17 -0.62635 0.00000 -0.00015 -0.00018 -0.00034 -0.62669 D18 1.38802 0.00000 -0.00047 -0.00019 -0.00066 1.38736 D19 -0.53969 0.00000 0.00099 0.00005 0.00104 -0.53865 D20 1.57403 0.00000 0.00113 -0.00002 0.00111 1.57514 D21 -2.69251 0.00000 0.00130 -0.00005 0.00124 -2.69127 D22 -2.70175 0.00000 0.00090 0.00008 0.00098 -2.70076 D23 -0.58803 0.00000 0.00104 0.00001 0.00105 -0.58698 D24 1.42862 0.00000 0.00121 -0.00003 0.00118 1.42980 D25 1.56486 0.00000 0.00119 0.00003 0.00122 1.56608 D26 -2.60461 0.00000 0.00133 -0.00004 0.00129 -2.60332 D27 -0.58796 0.00000 0.00149 -0.00008 0.00141 -0.58654 D28 2.52464 0.00000 -0.00039 0.00144 0.00105 2.52569 D29 0.35950 0.00000 -0.00059 0.00144 0.00085 0.36034 D30 -1.69523 0.00000 -0.00052 0.00142 0.00090 -1.69433 D31 0.38388 0.00000 -0.00103 0.00001 -0.00102 0.38287 D32 -2.78603 0.00000 -0.00106 0.00003 -0.00103 -2.78706 D33 -1.74512 0.00001 -0.00110 0.00005 -0.00105 -1.74617 D34 1.36815 0.00001 -0.00114 0.00007 -0.00107 1.36709 D35 2.52801 -0.00001 -0.00108 0.00013 -0.00096 2.52705 D36 -0.64191 -0.00001 -0.00111 0.00015 -0.00097 -0.64288 D37 0.61523 0.00000 -0.00627 -0.00189 -0.00816 0.60707 D38 -1.57234 -0.00001 -0.00629 -0.00196 -0.00825 -1.58059 D39 2.67513 -0.00001 -0.00623 -0.00189 -0.00812 2.66701 D40 -0.15501 0.00000 0.00569 0.00112 0.00681 -0.14820 D41 1.81094 0.00000 0.00661 0.00163 0.00824 1.81919 D42 0.51241 0.00000 0.00766 0.00170 0.00936 0.52177 D43 1.63690 0.00001 -0.00826 -0.00389 -0.01215 1.62475 D44 -2.50243 -0.00001 -0.00804 -0.00384 -0.01188 -2.51430 D45 -0.49861 -0.00001 -0.00786 -0.00390 -0.01176 -0.51037 D46 -2.03656 -0.00002 0.00057 -0.00008 0.00049 -2.03607 D47 2.01902 0.00001 0.00064 -0.00012 0.00051 2.01954 D48 -0.00476 0.00000 0.00063 -0.00006 0.00058 -0.00418 D49 -2.25366 0.00002 0.00211 0.00144 0.00356 -2.25011 D50 2.03587 0.00000 -0.00049 0.00006 -0.00043 2.03544 D51 -0.03275 0.00001 0.00157 0.00145 0.00302 -0.02973 D52 -2.02640 -0.00001 -0.00104 0.00007 -0.00096 -2.02737 D53 1.99729 0.00002 0.00197 0.00141 0.00339 2.00068 D54 0.00364 0.00000 -0.00063 0.00003 -0.00060 0.00304 D55 -0.00697 0.00000 0.00048 0.00012 0.00060 -0.00637 D56 3.13765 0.00000 0.00010 0.00004 0.00014 3.13779 D57 3.13658 0.00000 0.00039 0.00003 0.00043 3.13700 D58 -0.00198 0.00000 0.00000 -0.00004 -0.00004 -0.00202 D59 0.00424 0.00000 -0.00041 0.00006 -0.00035 0.00390 D60 -3.13589 0.00000 -0.00048 0.00000 -0.00048 -3.13637 D61 -1.93896 0.00000 -0.00066 -0.00053 -0.00118 -1.94015 D62 -0.00114 0.00000 0.00040 0.00000 0.00040 -0.00074 D63 1.20489 0.00000 -0.00094 -0.00059 -0.00153 1.20336 D64 -3.14048 0.00000 0.00011 -0.00005 0.00006 -3.14041 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.021127 0.001800 NO RMS Displacement 0.004402 0.001200 NO Predicted change in Energy=-2.112008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074630 0.781816 -0.828780 2 6 0 0.493719 -0.298082 -1.629275 3 6 0 -0.801542 -0.625468 -1.500307 4 6 0 -1.701314 0.065100 -0.516997 5 6 0 -1.205649 1.461814 -0.097532 6 6 0 0.289072 1.594579 -0.104731 7 1 0 2.156383 0.886043 -0.851961 8 1 0 1.156624 -0.808563 -2.323788 9 1 0 -1.260449 -1.422897 -2.078743 10 1 0 -2.727233 0.145633 -0.925409 11 1 0 -1.624431 2.229507 -0.783235 12 1 0 0.690156 2.409234 0.493191 13 1 0 -1.606785 1.705562 0.911452 14 1 0 -1.781483 -0.582914 0.392230 15 6 0 -2.201328 -0.350822 2.982565 16 6 0 -0.617181 0.444938 4.429901 17 6 0 -1.249294 1.513770 3.912064 18 1 0 -3.157718 -0.732729 3.360469 19 1 0 0.175558 0.272007 5.125391 20 1 0 -1.190175 2.575362 4.012565 21 1 0 -1.909052 -0.667225 1.961270 22 8 0 -1.148320 -0.744069 3.909310 23 8 0 -2.244213 1.107907 3.007942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464388 0.000000 3 C 2.439553 1.342205 0.000000 4 C 2.883879 2.487415 1.501124 0.000000 5 C 2.489336 2.886403 2.547122 1.540275 0.000000 6 C 1.342361 2.438910 2.840015 2.543798 1.500623 7 H 1.087009 2.184221 3.384426 3.958279 3.493412 8 H 2.184280 1.087374 2.132149 3.492219 3.961207 9 H 3.446123 2.131744 1.086773 2.201715 3.499966 10 H 3.855934 3.326686 2.152531 1.107156 2.175530 11 H 3.063138 3.404563 3.056505 2.182075 1.111269 12 H 2.131646 3.445724 3.925381 3.497796 2.200144 13 H 3.327416 3.857720 3.449449 2.177273 1.112822 14 H 3.392748 3.056821 2.131617 1.119394 2.179993 15 C 5.151807 5.341828 4.704357 3.559485 3.709990 16 C 5.534387 6.204820 6.028858 5.078526 4.677391 17 C 5.330289 6.085010 5.837001 4.681831 4.010170 18 H 6.144626 6.198343 5.402797 4.218102 4.537000 19 H 6.043209 6.786143 6.757222 5.949958 5.531934 20 H 5.637799 6.551530 6.386557 5.203808 4.258301 21 H 4.334334 4.336080 3.634672 2.592540 3.044052 22 O 5.451544 5.794059 5.422018 4.533514 4.574275 23 O 5.083452 5.565686 5.040853 3.715828 3.293605 6 7 8 9 10 6 C 0.000000 7 H 2.132422 0.000000 8 H 3.384073 2.457129 0.000000 9 H 3.924653 4.302434 2.505932 0.000000 10 H 3.445439 4.939969 4.236779 2.437606 0.000000 11 H 2.127204 4.013000 4.397435 3.892413 2.361973 12 H 1.087217 2.505866 4.301997 5.010482 4.337610 13 H 2.153885 4.235878 4.942067 4.341482 2.657600 14 H 3.045595 4.383222 4.007511 2.661344 1.778031 15 C 4.417927 5.934902 6.296249 5.258463 3.974330 16 C 4.765066 5.982081 7.094362 6.801841 5.763788 17 C 4.302063 5.889703 7.075841 6.671874 5.239966 18 H 5.413349 6.971704 7.136531 5.801809 4.396088 19 H 5.395948 6.326882 7.590809 7.538856 6.712253 20 H 4.483552 6.141406 7.556970 7.286635 5.713993 21 H 3.770394 5.182149 5.270680 4.160941 3.108549 22 O 4.862911 6.020633 6.645934 6.027450 5.163239 23 O 4.042662 5.857757 6.608017 5.766032 4.078055 11 12 13 14 15 11 H 0.000000 12 H 2.649317 0.000000 13 H 1.773920 2.438450 0.000000 14 H 3.052228 3.882286 2.353133 0.000000 15 C 4.601321 4.709095 2.978541 2.634383 0.000000 16 C 5.601431 4.589692 3.866261 4.326069 2.288567 17 C 4.764330 4.031379 3.027913 4.131409 2.290642 18 H 5.319408 5.735796 3.787920 3.275197 1.096972 19 H 6.479477 5.127360 4.794695 5.192660 3.260246 20 H 4.827825 3.993650 3.247618 4.840577 3.262804 21 H 4.000546 4.286693 2.612202 1.576474 1.108412 22 O 5.575734 4.999319 3.898466 3.577250 1.456820 23 O 4.001892 4.077738 2.271294 3.148801 1.459580 16 17 18 19 20 16 C 0.000000 17 C 1.345408 0.000000 18 H 2.997485 2.998849 0.000000 19 H 1.068665 2.245961 3.903226 0.000000 20 H 2.245262 1.067977 3.903835 2.899836 0.000000 21 H 2.999996 2.999602 1.876490 3.903769 3.903712 22 O 1.402449 2.260097 2.083035 2.064925 3.321301 23 O 2.260250 1.404287 2.084877 3.322289 2.067290 21 22 23 21 H 0.000000 22 O 2.092720 0.000000 23 O 2.087809 2.333080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.537149 -1.287579 -0.581990 2 6 0 3.186355 -0.008759 -0.877933 3 6 0 2.731364 1.131755 -0.335967 4 6 0 1.528307 1.160221 0.561372 5 6 0 1.215757 -0.195214 1.222853 6 6 0 1.610818 -1.376148 0.385481 7 1 0 2.840177 -2.144336 -1.178420 8 1 0 4.043869 -0.034019 -1.546074 9 1 0 3.190684 2.095723 -0.538123 10 1 0 1.651257 1.932788 1.344838 11 1 0 1.746712 -0.268293 2.196334 12 1 0 1.117082 -2.312575 0.633210 13 1 0 0.130700 -0.243511 1.465112 14 1 0 0.647731 1.479953 -0.051325 15 6 0 -1.967398 1.167382 -0.109394 16 6 0 -2.969993 -0.776848 -0.781937 17 6 0 -2.665030 -0.921556 0.520438 18 1 0 -2.572250 2.050433 0.130861 19 1 0 -3.428485 -1.369798 -1.543673 20 1 0 -2.775218 -1.679635 1.264582 21 1 0 -0.897027 1.345335 -0.335705 22 8 0 -2.574807 0.486545 -1.245107 23 8 0 -2.042595 0.237006 1.012712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057106 0.5305023 0.5107125 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5545463013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002800 -0.000154 -0.000137 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589859056319E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 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 -0.000014275 -0.000007911 -0.000000706 2 6 -0.000001544 -0.000002160 -0.000003686 3 6 -0.000006551 0.000009162 0.000010102 4 6 -0.000015666 -0.000021215 0.000025155 5 6 -0.000003765 0.000015321 0.000016242 6 6 0.000015984 0.000026967 0.000011299 7 1 0.000006075 0.000002185 -0.000005009 8 1 -0.000000223 0.000000693 -0.000003976 9 1 0.000000906 -0.000005854 0.000003301 10 1 0.000002853 0.000013199 -0.000006078 11 1 0.000000649 -0.000007132 -0.000018656 12 1 -0.000011195 -0.000014443 -0.000000737 13 1 0.000007071 -0.000025362 -0.000027611 14 1 0.000020029 0.000016424 -0.000021223 15 6 -0.000072392 0.000104701 -0.000045827 16 6 -0.000080557 -0.000157376 -0.000076717 17 6 0.000112857 0.000076933 0.000105494 18 1 0.000007605 -0.000018872 -0.000008026 19 1 0.000022339 0.000038710 0.000013321 20 1 -0.000026582 -0.000017142 -0.000015805 21 1 0.000016722 -0.000023612 0.000001555 22 8 0.000068989 0.000053910 0.000085694 23 8 -0.000049330 -0.000057126 -0.000038106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157376 RMS 0.000041574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089155 RMS 0.000016365 Search for a local minimum. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 DE= -3.99D-07 DEPred=-2.11D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 3.03D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00026 0.00097 0.00118 0.00555 Eigenvalues --- 0.00862 0.01047 0.01408 0.01661 0.01977 Eigenvalues --- 0.02101 0.02220 0.02319 0.02465 0.02737 Eigenvalues --- 0.03048 0.03519 0.04133 0.04638 0.04854 Eigenvalues --- 0.05681 0.06128 0.06804 0.07317 0.07445 Eigenvalues --- 0.08008 0.08404 0.09947 0.12599 0.15294 Eigenvalues --- 0.15865 0.16001 0.16003 0.16038 0.16775 Eigenvalues --- 0.17673 0.19151 0.20420 0.22017 0.22758 Eigenvalues --- 0.26702 0.30415 0.31318 0.32153 0.33237 Eigenvalues --- 0.33534 0.33896 0.34122 0.34416 0.34957 Eigenvalues --- 0.35051 0.35107 0.35219 0.36132 0.36389 Eigenvalues --- 0.38665 0.39423 0.40436 0.47272 0.54046 Eigenvalues --- 0.57567 0.58256 0.63494 Eigenvalue 1 is 7.78D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.55850 0.34398 0.34188 0.34160 0.24885 D30 D29 D38 D39 D37 1 0.24733 0.24729 -0.17799 -0.17709 -0.17610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.53775367D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.98149 -4.37985 2.03772 0.41879 -0.05814 Iteration 1 RMS(Cart)= 0.00704221 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 0.00000 -0.00002 0.00000 -0.00003 2.76727 R2 2.53669 0.00001 -0.00004 0.00002 -0.00002 2.53668 R3 2.05415 0.00001 0.00000 0.00001 0.00001 2.05416 R4 2.53640 0.00000 0.00001 -0.00002 -0.00001 2.53639 R5 2.05484 0.00000 -0.00001 0.00001 0.00000 2.05484 R6 2.83671 -0.00001 -0.00001 -0.00006 -0.00007 2.83665 R7 2.05370 0.00000 0.00006 -0.00003 0.00004 2.05374 R8 2.91070 -0.00001 0.00005 -0.00011 -0.00007 2.91063 R9 2.09222 0.00000 0.00008 -0.00003 0.00005 2.09227 R10 2.11535 -0.00002 -0.00007 0.00000 -0.00007 2.11528 R11 2.83577 0.00000 0.00002 -0.00001 0.00001 2.83578 R12 2.09999 0.00001 0.00001 0.00000 0.00001 2.10000 R13 2.10293 -0.00002 -0.00004 -0.00003 -0.00007 2.10286 R14 2.05454 -0.00002 -0.00001 0.00001 0.00000 2.05454 R15 4.29212 0.00002 0.00150 0.00044 0.00194 4.29406 R16 2.97910 0.00000 -0.00025 0.00067 0.00042 2.97953 R17 2.07298 0.00000 0.00008 -0.00002 0.00006 2.07303 R18 2.09460 0.00001 0.00003 0.00002 0.00005 2.09464 R19 2.75299 0.00007 -0.00017 0.00007 -0.00009 2.75290 R20 2.75821 -0.00004 -0.00006 0.00004 -0.00002 2.75818 R21 2.54245 0.00001 -0.00001 0.00003 0.00002 2.54248 R22 2.01948 0.00002 -0.00003 0.00001 -0.00002 2.01946 R23 2.65024 -0.00009 0.00009 -0.00005 0.00004 2.65028 R24 2.01818 -0.00002 0.00001 0.00000 0.00000 2.01819 R25 2.65372 0.00008 -0.00005 0.00002 -0.00002 2.65370 A1 2.10506 0.00000 0.00002 -0.00002 0.00000 2.10506 A2 2.04185 0.00000 0.00001 0.00000 0.00001 2.04186 A3 2.13628 0.00000 -0.00003 0.00002 -0.00001 2.13627 A4 2.10617 0.00000 0.00002 -0.00001 0.00001 2.10619 A5 2.04149 0.00000 0.00001 0.00000 0.00001 2.04150 A6 2.13551 0.00000 -0.00003 0.00001 -0.00002 2.13549 A7 2.12841 0.00000 0.00013 0.00000 0.00012 2.12854 A8 2.13569 0.00000 -0.00013 0.00004 -0.00009 2.13560 A9 2.01872 0.00000 0.00001 -0.00004 -0.00003 2.01870 A10 1.98522 0.00000 0.00006 0.00003 0.00009 1.98530 A11 1.92543 0.00000 -0.00003 -0.00005 -0.00008 1.92535 A12 1.88460 0.00000 -0.00002 0.00003 0.00001 1.88461 A13 1.90995 0.00000 -0.00005 -0.00004 -0.00009 1.90986 A14 1.90370 0.00000 0.00026 -0.00005 0.00021 1.90391 A15 1.84977 0.00000 -0.00024 0.00009 -0.00015 1.84962 A16 1.98172 0.00001 0.00020 -0.00002 0.00019 1.98191 A17 1.91466 -0.00001 -0.00016 0.00000 -0.00016 1.91449 A18 1.90661 -0.00001 0.00015 -0.00006 0.00008 1.90670 A19 1.88735 0.00000 -0.00010 0.00005 -0.00004 1.88730 A20 1.92199 0.00000 -0.00029 0.00007 -0.00022 1.92178 A21 1.84659 0.00001 0.00020 -0.00005 0.00015 1.84674 A22 2.13167 -0.00001 0.00008 -0.00001 0.00006 2.13173 A23 2.13463 0.00001 0.00005 -0.00001 0.00004 2.13467 A24 2.01652 0.00000 -0.00013 0.00003 -0.00010 2.01642 A25 2.64758 0.00001 0.00126 0.00043 0.00167 2.64925 A26 2.57769 0.00001 0.00013 -0.00026 -0.00013 2.57755 A27 2.03525 -0.00001 -0.00054 0.00007 -0.00047 2.03478 A28 1.89342 -0.00001 0.00009 -0.00005 0.00004 1.89345 A29 1.89266 0.00001 0.00024 -0.00006 0.00017 1.89284 A30 1.89493 0.00000 0.00031 -0.00010 0.00021 1.89515 A31 1.88500 0.00001 -0.00009 0.00013 0.00004 1.88503 A32 1.85454 0.00000 0.00003 0.00002 0.00005 1.85460 A33 2.38556 -0.00006 0.00003 -0.00006 -0.00003 2.38553 A34 1.93127 0.00003 -0.00008 0.00006 -0.00003 1.93124 A35 1.96636 0.00003 0.00005 0.00000 0.00005 1.96641 A36 2.38540 0.00004 -0.00024 0.00011 -0.00013 2.38527 A37 1.92951 -0.00002 0.00003 -0.00002 0.00001 1.92952 A38 1.96828 -0.00002 0.00021 -0.00009 0.00011 1.96839 A39 2.74694 -0.00002 -0.00154 -0.00055 -0.00209 2.74485 A40 1.85566 0.00001 0.00003 -0.00004 -0.00001 1.85565 A41 1.81181 -0.00001 0.00014 -0.00032 -0.00019 1.81162 A42 1.89589 0.00001 0.00397 0.00153 0.00550 1.90139 A43 1.85378 -0.00001 -0.00001 -0.00002 -0.00003 1.85376 D1 -0.17697 0.00000 0.00028 0.00004 0.00031 -0.17666 D2 2.96110 0.00000 0.00032 -0.00002 0.00030 2.96140 D3 2.96339 0.00000 0.00032 0.00003 0.00035 2.96374 D4 -0.18173 0.00000 0.00037 -0.00003 0.00034 -0.18139 D5 -0.02205 0.00000 0.00024 -0.00011 0.00013 -0.02192 D6 -3.13340 0.00000 0.00024 -0.00008 0.00016 -3.13324 D7 3.12085 0.00000 0.00019 -0.00010 0.00008 3.12093 D8 0.00950 0.00000 0.00019 -0.00007 0.00011 0.00962 D9 -0.02765 0.00000 -0.00004 0.00002 -0.00002 -0.02767 D10 -3.13947 0.00000 -0.00010 0.00002 -0.00007 -3.13954 D11 3.11766 0.00000 -0.00009 0.00009 -0.00001 3.11766 D12 0.00585 0.00000 -0.00015 0.00009 -0.00006 0.00579 D13 0.38909 0.00000 -0.00064 0.00001 -0.00063 0.38846 D14 2.54280 -0.00001 -0.00069 -0.00006 -0.00075 2.54205 D15 -1.72633 0.00000 -0.00101 0.00003 -0.00097 -1.72730 D16 -2.78040 0.00000 -0.00060 0.00001 -0.00059 -2.78099 D17 -0.62669 -0.00001 -0.00064 -0.00006 -0.00071 -0.62740 D18 1.38736 0.00000 -0.00096 0.00003 -0.00092 1.38644 D19 -0.53865 0.00000 0.00105 -0.00008 0.00098 -0.53767 D20 1.57514 0.00000 0.00095 -0.00002 0.00093 1.57607 D21 -2.69127 0.00000 0.00118 -0.00011 0.00106 -2.69020 D22 -2.70076 0.00000 0.00109 0.00000 0.00109 -2.69968 D23 -0.58698 0.00000 0.00098 0.00005 0.00104 -0.58594 D24 1.42980 0.00000 0.00122 -0.00004 0.00117 1.43097 D25 1.56608 0.00000 0.00126 -0.00006 0.00120 1.56728 D26 -2.60332 0.00000 0.00115 0.00000 0.00115 -2.60217 D27 -0.58654 0.00000 0.00139 -0.00009 0.00129 -0.58525 D28 2.52569 0.00001 0.00701 0.00051 0.00752 2.53321 D29 0.36034 0.00001 0.00678 0.00049 0.00727 0.36762 D30 -1.69433 0.00001 0.00684 0.00052 0.00735 -1.68698 D31 0.38287 0.00000 -0.00088 0.00012 -0.00075 0.38211 D32 -2.78706 0.00000 -0.00088 0.00010 -0.00078 -2.78784 D33 -1.74617 0.00001 -0.00073 0.00010 -0.00063 -1.74681 D34 1.36709 0.00001 -0.00073 0.00007 -0.00066 1.36643 D35 2.52705 -0.00001 -0.00076 0.00009 -0.00068 2.52637 D36 -0.64288 0.00000 -0.00076 0.00006 -0.00070 -0.64358 D37 0.60707 0.00000 -0.01139 -0.00055 -0.01194 0.59513 D38 -1.58059 0.00000 -0.01154 -0.00054 -0.01208 -1.59267 D39 2.66701 -0.00001 -0.01139 -0.00061 -0.01200 2.65501 D40 -0.14820 0.00000 0.00792 -0.00011 0.00781 -0.14039 D41 1.81919 -0.00001 0.00959 0.00034 0.00994 1.82912 D42 0.52177 0.00000 0.00035 0.00291 0.00325 0.52502 D43 1.62475 0.00001 -0.00979 -0.00420 -0.01399 1.61076 D44 -2.51430 -0.00001 -0.00981 -0.00430 -0.01411 -2.52841 D45 -0.51037 -0.00001 -0.00965 -0.00426 -0.01392 -0.52429 D46 -2.03607 -0.00001 -0.00037 0.00011 -0.00026 -2.03633 D47 2.01954 0.00001 0.00003 0.00013 0.00016 2.01970 D48 -0.00418 0.00000 -0.00003 0.00002 -0.00001 -0.00419 D49 -2.25011 0.00001 0.00466 0.00152 0.00618 -2.24393 D50 2.03544 0.00000 0.00017 -0.00004 0.00013 2.03556 D51 -0.02973 0.00001 0.00408 0.00164 0.00573 -0.02400 D52 -2.02737 0.00000 -0.00041 0.00008 -0.00032 -2.02769 D53 2.00068 0.00001 0.00442 0.00160 0.00602 2.00670 D54 0.00304 0.00000 -0.00007 0.00004 -0.00003 0.00301 D55 -0.00637 0.00000 0.00061 -0.00011 0.00050 -0.00587 D56 3.13779 0.00000 0.00017 0.00001 0.00019 3.13798 D57 3.13700 0.00000 0.00025 -0.00001 0.00024 3.13725 D58 -0.00202 0.00000 -0.00018 0.00011 -0.00007 -0.00209 D59 0.00390 0.00000 0.00013 -0.00008 0.00005 0.00395 D60 -3.13637 0.00000 -0.00013 -0.00001 -0.00014 -3.13651 D61 -1.94015 0.00000 -0.00176 -0.00039 -0.00214 -1.94229 D62 -0.00074 0.00000 0.00015 -0.00009 0.00006 -0.00067 D63 1.20336 0.00000 -0.00208 -0.00030 -0.00238 1.20098 D64 -3.14041 0.00000 -0.00017 0.00000 -0.00017 -3.14059 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.031224 0.001800 NO RMS Displacement 0.007039 0.001200 NO Predicted change in Energy=-5.316566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075363 0.784590 -0.838758 2 6 0 0.493206 -0.297489 -1.635368 3 6 0 -0.801008 -0.626819 -1.500988 4 6 0 -1.698308 0.063635 -0.515397 5 6 0 -1.203183 1.461453 -0.099108 6 6 0 0.291255 1.596951 -0.112704 7 1 0 2.156824 0.890782 -0.866471 8 1 0 1.154300 -0.807951 -2.331619 9 1 0 -1.260711 -1.425889 -2.076558 10 1 0 -2.725693 0.142425 -0.920519 11 1 0 -1.626207 2.227800 -0.783719 12 1 0 0.693207 2.413282 0.482342 13 1 0 -1.600282 1.705335 0.911399 14 1 0 -1.774798 -0.583607 0.394651 15 6 0 -2.201362 -0.349254 2.983392 16 6 0 -0.624700 0.442224 4.441158 17 6 0 -1.250679 1.512745 3.919341 18 1 0 -3.161216 -0.728918 3.354805 19 1 0 0.162911 0.267204 5.141914 20 1 0 -1.189265 2.574163 4.020316 21 1 0 -1.903496 -0.666370 1.963908 22 8 0 -1.155525 -0.745353 3.916939 23 8 0 -2.240658 1.109567 3.008638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464374 0.000000 3 C 2.439547 1.342202 0.000000 4 C 2.884023 2.487465 1.501089 0.000000 5 C 2.489376 2.886470 2.547135 1.540240 0.000000 6 C 1.342352 2.438891 2.839987 2.543930 1.500630 7 H 1.087016 2.184220 3.384449 3.958468 3.493445 8 H 2.184274 1.087374 2.132131 3.492234 3.961316 9 H 3.446100 2.131703 1.086793 2.201680 3.500051 10 H 3.855786 3.326536 2.152462 1.107182 2.175451 11 H 3.063390 3.405041 3.056841 2.181926 1.111273 12 H 2.131662 3.445719 3.925365 3.497952 2.200081 13 H 3.327145 3.857462 3.449260 2.177277 1.112785 14 H 3.393623 3.057235 2.131569 1.119357 2.180095 15 C 5.160557 5.347552 4.706134 3.558800 3.711715 16 C 5.557422 6.222624 6.040119 5.085607 4.689082 17 C 5.346044 6.096956 5.844648 4.686917 4.019057 18 H 6.150226 6.200222 5.399976 4.212684 4.534439 19 H 6.071959 6.808782 6.771748 5.959089 5.546238 20 H 5.651699 6.562305 6.393890 5.209084 4.267080 21 H 4.339795 4.339935 3.636283 2.592674 3.045342 22 O 5.471219 5.809217 5.430808 4.538136 4.582674 23 O 5.089603 5.569615 5.042258 3.715769 3.295188 6 7 8 9 10 6 C 0.000000 7 H 2.132413 0.000000 8 H 3.384077 2.457114 0.000000 9 H 3.924650 4.302420 2.505829 0.000000 10 H 3.445314 4.939831 4.236598 2.437664 0.000000 11 H 2.127179 4.013202 4.398067 3.892873 2.361434 12 H 1.087218 2.505888 4.302014 5.010488 4.337475 13 H 2.153705 4.235582 4.941810 4.341400 2.658037 14 H 3.046443 4.384279 4.007805 2.660940 1.777919 15 C 4.425682 5.945832 6.302397 5.258047 3.969533 16 C 4.786442 6.009076 7.113247 6.809917 5.766423 17 C 4.317643 5.907784 7.088304 6.677310 5.241916 18 H 5.417827 6.980269 7.139002 5.796326 4.384897 19 H 5.421781 6.361228 7.615281 7.549808 6.716599 20 H 4.497637 6.157171 7.568227 7.292282 5.717151 21 H 3.775165 5.188638 5.274629 4.161178 3.106457 22 O 4.880326 6.043972 6.662109 6.032926 5.162808 23 O 4.048568 5.865338 6.612183 5.766112 4.075402 11 12 13 14 15 11 H 0.000000 12 H 2.648961 0.000000 13 H 1.773997 2.438313 0.000000 14 H 3.051990 3.883308 2.353028 0.000000 15 C 4.600340 4.718621 2.979226 2.634095 0.000000 16 C 5.611651 4.614561 3.873810 4.330043 2.288533 17 C 4.771907 4.050015 3.034308 4.134347 2.290598 18 H 5.312797 5.742912 3.785808 3.271969 1.097001 19 H 6.492919 5.157371 4.803574 5.197605 3.260219 20 H 4.836283 4.010840 3.254099 4.843532 3.262808 21 H 4.000320 4.292105 2.612413 1.576699 1.108438 22 O 5.581878 5.019088 3.903454 3.579968 1.456771 23 O 4.001245 4.085267 2.272319 3.149093 1.459568 16 17 18 19 20 16 C 0.000000 17 C 1.345421 0.000000 18 H 2.997607 2.998984 0.000000 19 H 1.068654 2.245950 3.903311 0.000000 20 H 2.245218 1.067978 3.904080 2.899728 0.000000 21 H 3.000178 2.999739 1.876264 3.904014 3.903844 22 O 1.402470 2.260103 2.083041 2.064972 3.321297 23 O 2.260261 1.404276 2.085014 3.322286 2.067356 21 22 23 21 H 0.000000 22 O 2.092852 0.000000 23 O 2.087844 2.333078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.548089 -1.281161 -0.591062 2 6 0 3.192268 0.002403 -0.877218 3 6 0 2.731743 1.137195 -0.327974 4 6 0 1.527404 1.154546 0.567869 5 6 0 1.218928 -0.206811 1.218937 6 6 0 1.620590 -1.380293 0.374249 7 1 0 2.855781 -2.132547 -1.192787 8 1 0 4.050788 -0.014579 -1.544330 9 1 0 3.187377 2.104434 -0.522818 10 1 0 1.646541 1.921711 1.357246 11 1 0 1.748116 -0.284537 2.193025 12 1 0 1.130560 -2.320504 0.614907 13 1 0 0.133570 -0.261375 1.458334 14 1 0 0.646556 1.475844 -0.043550 15 6 0 -1.968652 1.165604 -0.097358 16 6 0 -2.981984 -0.766774 -0.787618 17 6 0 -2.671096 -0.927905 0.511437 18 1 0 -2.568765 2.048206 0.156197 19 1 0 -3.446666 -1.348969 -1.553869 20 1 0 -2.780353 -1.694403 1.247045 21 1 0 -0.898742 1.342453 -0.326818 22 8 0 -2.584305 0.500517 -1.237890 23 8 0 -2.041759 0.222414 1.014121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090132 0.5285514 0.5087239 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4147439474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004729 -0.000224 -0.000318 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589864432945E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9984 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 -0.000005260 -0.000006801 -0.000000094 2 6 -0.000001771 -0.000003152 -0.000001274 3 6 0.000000700 -0.000009783 -0.000010719 4 6 -0.000038798 -0.000032251 0.000014726 5 6 0.000020243 0.000024012 0.000015666 6 6 0.000008141 0.000026208 0.000007331 7 1 0.000004033 0.000002613 -0.000006048 8 1 0.000001136 0.000001317 -0.000004977 9 1 0.000000202 -0.000003408 0.000007645 10 1 0.000004212 0.000012735 -0.000009807 11 1 -0.000000632 0.000004572 -0.000008833 12 1 -0.000004019 -0.000015362 0.000002964 13 1 -0.000018834 -0.000020682 -0.000013497 14 1 0.000030098 0.000017872 -0.000003525 15 6 -0.000106752 0.000077735 -0.000081823 16 6 -0.000100377 -0.000147577 -0.000079102 17 6 0.000132970 0.000065901 0.000104567 18 1 0.000016225 0.000003040 0.000006733 19 1 0.000026820 0.000034231 0.000012100 20 1 -0.000037025 -0.000014760 -0.000018828 21 1 0.000028577 -0.000012381 0.000015965 22 8 0.000086812 0.000054739 0.000088386 23 8 -0.000046700 -0.000058819 -0.000037557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147577 RMS 0.000044105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092238 RMS 0.000016560 Search for a local minimum. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 DE= -5.38D-07 DEPred=-5.32D-08 R= 1.01D+01 Trust test= 1.01D+01 RLast= 3.92D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00017 0.00079 0.00107 0.00540 Eigenvalues --- 0.00875 0.01065 0.01408 0.01660 0.01971 Eigenvalues --- 0.02106 0.02192 0.02314 0.02473 0.02697 Eigenvalues --- 0.03172 0.03533 0.04242 0.04588 0.04837 Eigenvalues --- 0.05589 0.06083 0.06828 0.07335 0.07399 Eigenvalues --- 0.07718 0.08404 0.09995 0.12767 0.15007 Eigenvalues --- 0.15765 0.16001 0.16003 0.16036 0.16697 Eigenvalues --- 0.17592 0.19115 0.20383 0.21985 0.22949 Eigenvalues --- 0.26830 0.30450 0.31125 0.32236 0.33212 Eigenvalues --- 0.33437 0.33874 0.34184 0.34409 0.34900 Eigenvalues --- 0.35039 0.35107 0.35222 0.36110 0.36354 Eigenvalues --- 0.38611 0.39325 0.40239 0.47317 0.50624 Eigenvalues --- 0.54888 0.58164 0.63691 Eigenvalue 1 is 7.93D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.55601 0.35250 0.35054 0.35009 0.24058 D30 D29 D38 D39 D37 1 0.23890 0.23872 -0.17347 -0.17276 -0.17160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.88539248D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.44542 -3.64929 -1.20798 3.67700 -1.26515 Iteration 1 RMS(Cart)= 0.01038617 RMS(Int)= 0.00003636 Iteration 2 RMS(Cart)= 0.00005143 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76727 0.00001 -0.00003 0.00004 0.00001 2.76728 R2 2.53668 0.00001 -0.00001 0.00002 0.00001 2.53669 R3 2.05416 0.00000 0.00002 0.00000 0.00003 2.05419 R4 2.53639 0.00000 0.00000 0.00001 0.00001 2.53640 R5 2.05484 0.00000 0.00002 0.00000 0.00001 2.05485 R6 2.83665 0.00001 -0.00003 0.00005 0.00002 2.83667 R7 2.05374 0.00000 0.00002 -0.00001 0.00000 2.05374 R8 2.91063 0.00001 -0.00007 0.00016 0.00010 2.91073 R9 2.09227 0.00000 0.00007 -0.00002 0.00005 2.09232 R10 2.11528 -0.00001 -0.00018 0.00010 -0.00009 2.11519 R11 2.83578 0.00000 -0.00001 0.00001 0.00000 2.83578 R12 2.10000 0.00001 0.00005 0.00001 0.00006 2.10006 R13 2.10286 0.00000 -0.00011 -0.00001 -0.00010 2.10276 R14 2.05454 -0.00001 -0.00008 0.00003 -0.00005 2.05449 R15 4.29406 0.00000 0.00180 -0.00053 0.00129 4.29535 R16 2.97953 0.00000 0.00081 0.00001 0.00080 2.98033 R17 2.07303 -0.00001 -0.00002 -0.00001 -0.00004 2.07299 R18 2.09464 0.00000 0.00006 0.00000 0.00004 2.09468 R19 2.75290 0.00008 0.00024 0.00006 0.00029 2.75319 R20 2.75818 -0.00005 -0.00023 -0.00001 -0.00026 2.75792 R21 2.54248 0.00000 0.00007 -0.00008 0.00000 2.54247 R22 2.01946 0.00002 0.00009 0.00000 0.00010 2.01956 R23 2.65028 -0.00009 -0.00035 -0.00001 -0.00036 2.64992 R24 2.01819 -0.00002 -0.00010 0.00001 -0.00009 2.01810 R25 2.65370 0.00008 0.00031 -0.00002 0.00029 2.65399 A1 2.10506 0.00001 0.00006 -0.00001 0.00005 2.10511 A2 2.04186 -0.00001 -0.00004 0.00002 -0.00003 2.04183 A3 2.13627 0.00000 -0.00001 -0.00001 -0.00002 2.13625 A4 2.10619 0.00000 -0.00001 0.00001 0.00000 2.10619 A5 2.04150 0.00000 0.00001 0.00000 0.00001 2.04151 A6 2.13549 0.00000 0.00000 -0.00001 -0.00001 2.13548 A7 2.12854 0.00000 0.00002 0.00000 0.00001 2.12855 A8 2.13560 0.00000 -0.00005 0.00003 -0.00001 2.13559 A9 2.01870 0.00000 0.00002 -0.00003 0.00000 2.01869 A10 1.98530 0.00000 0.00005 -0.00008 -0.00002 1.98528 A11 1.92535 -0.00001 -0.00012 0.00002 -0.00010 1.92525 A12 1.88461 0.00000 0.00002 -0.00007 -0.00005 1.88456 A13 1.90986 0.00000 -0.00023 0.00010 -0.00013 1.90973 A14 1.90391 -0.00001 0.00011 0.00003 0.00011 1.90402 A15 1.84962 0.00001 0.00019 0.00000 0.00021 1.84983 A16 1.98191 0.00000 0.00005 -0.00002 0.00002 1.98193 A17 1.91449 0.00000 -0.00018 0.00009 -0.00009 1.91440 A18 1.90670 -0.00001 -0.00004 0.00006 0.00001 1.90671 A19 1.88730 0.00000 -0.00012 0.00002 -0.00010 1.88720 A20 1.92178 0.00001 0.00022 -0.00009 0.00015 1.92192 A21 1.84674 0.00000 0.00007 -0.00006 0.00001 1.84675 A22 2.13173 -0.00001 -0.00008 -0.00002 -0.00010 2.13163 A23 2.13467 0.00000 0.00010 -0.00002 0.00008 2.13475 A24 2.01642 0.00000 -0.00002 0.00004 0.00002 2.01644 A25 2.64925 0.00001 0.00219 0.00030 0.00250 2.65174 A26 2.57755 0.00001 -0.00130 -0.00041 -0.00178 2.57577 A27 2.03478 0.00000 -0.00029 0.00012 -0.00015 2.03463 A28 1.89345 -0.00001 -0.00009 0.00000 -0.00009 1.89337 A29 1.89284 0.00000 0.00029 -0.00011 0.00019 1.89302 A30 1.89515 -0.00001 -0.00014 -0.00008 -0.00022 1.89493 A31 1.88503 0.00001 0.00021 0.00014 0.00030 1.88533 A32 1.85460 -0.00001 0.00005 -0.00008 -0.00002 1.85458 A33 2.38553 -0.00005 -0.00068 0.00004 -0.00063 2.38490 A34 1.93124 0.00003 0.00018 0.00001 0.00019 1.93143 A35 1.96641 0.00002 0.00050 -0.00005 0.00045 1.96686 A36 2.38527 0.00005 0.00036 0.00006 0.00043 2.38570 A37 1.92952 -0.00002 -0.00016 -0.00001 -0.00018 1.92935 A38 1.96839 -0.00003 -0.00020 -0.00005 -0.00025 1.96814 A39 2.74485 -0.00002 -0.00250 0.00013 -0.00242 2.74243 A40 1.85565 0.00000 -0.00005 0.00003 -0.00004 1.85561 A41 1.81162 0.00000 -0.00077 0.00002 -0.00079 1.81083 A42 1.90139 0.00000 0.00816 0.00100 0.00918 1.91057 A43 1.85376 -0.00001 -0.00001 0.00006 0.00005 1.85380 D1 -0.17666 0.00000 0.00006 -0.00012 -0.00006 -0.17671 D2 2.96140 0.00000 0.00018 -0.00009 0.00010 2.96150 D3 2.96374 0.00000 -0.00001 -0.00008 -0.00009 2.96365 D4 -0.18139 0.00000 0.00011 -0.00005 0.00007 -0.18133 D5 -0.02192 -0.00001 -0.00036 -0.00002 -0.00038 -0.02230 D6 -3.13324 -0.00001 -0.00037 -0.00001 -0.00039 -3.13363 D7 3.12093 0.00000 -0.00028 -0.00006 -0.00034 3.12059 D8 0.00962 -0.00001 -0.00030 -0.00005 -0.00035 0.00927 D9 -0.02767 0.00000 0.00037 0.00004 0.00041 -0.02726 D10 -3.13954 0.00000 0.00045 -0.00001 0.00044 -3.13909 D11 3.11766 0.00000 0.00024 0.00001 0.00024 3.11790 D12 0.00579 0.00000 0.00032 -0.00005 0.00028 0.00606 D13 0.38846 -0.00001 -0.00046 0.00012 -0.00034 0.38811 D14 2.54205 -0.00001 -0.00082 0.00022 -0.00061 2.54144 D15 -1.72730 0.00000 -0.00065 0.00019 -0.00044 -1.72773 D16 -2.78099 0.00000 -0.00054 0.00018 -0.00037 -2.78136 D17 -0.62740 -0.00001 -0.00091 0.00027 -0.00064 -0.62803 D18 1.38644 0.00000 -0.00073 0.00025 -0.00047 1.38597 D19 -0.53767 0.00000 0.00015 -0.00023 -0.00008 -0.53775 D20 1.57607 0.00000 -0.00011 -0.00016 -0.00027 1.57580 D21 -2.69020 0.00000 -0.00014 -0.00014 -0.00030 -2.69050 D22 -2.69968 0.00000 0.00045 -0.00029 0.00016 -2.69952 D23 -0.58594 0.00000 0.00019 -0.00021 -0.00002 -0.58596 D24 1.43097 0.00000 0.00016 -0.00020 -0.00005 1.43092 D25 1.56728 0.00000 0.00029 -0.00036 -0.00008 1.56720 D26 -2.60217 0.00000 0.00003 -0.00029 -0.00026 -2.60243 D27 -0.58525 0.00000 0.00000 -0.00027 -0.00029 -0.58555 D28 2.53321 0.00001 0.01105 0.00294 0.01397 2.54718 D29 0.36762 0.00001 0.01091 0.00307 0.01396 0.38158 D30 -1.68698 0.00001 0.01103 0.00293 0.01394 -1.67304 D31 0.38211 0.00000 0.00023 0.00020 0.00043 0.38254 D32 -2.78784 0.00001 0.00025 0.00019 0.00044 -2.78740 D33 -1.74681 0.00000 0.00052 0.00009 0.00060 -1.74620 D34 1.36643 0.00000 0.00053 0.00008 0.00061 1.36704 D35 2.52637 0.00000 0.00038 0.00019 0.00057 2.52694 D36 -0.64358 0.00000 0.00040 0.00018 0.00058 -0.64300 D37 0.59513 0.00000 -0.01237 -0.00125 -0.01364 0.58149 D38 -1.59267 0.00000 -0.01256 -0.00120 -0.01377 -1.60644 D39 2.65501 0.00000 -0.01257 -0.00115 -0.01373 2.64128 D40 -0.14039 0.00000 0.00662 0.00012 0.00674 -0.13365 D41 1.82912 -0.00001 0.00960 0.00061 0.01021 1.83933 D42 0.52502 0.00000 0.00600 -0.00358 0.00241 0.52743 D43 1.61076 0.00000 -0.02175 -0.00017 -0.02191 1.58885 D44 -2.52841 -0.00001 -0.02218 -0.00015 -0.02231 -2.55073 D45 -0.52429 -0.00001 -0.02209 -0.00022 -0.02229 -0.54658 D46 -2.03633 0.00000 -0.00094 0.00034 -0.00060 -2.03693 D47 2.01970 0.00001 -0.00042 0.00025 -0.00021 2.01949 D48 -0.00419 0.00000 -0.00062 0.00017 -0.00044 -0.00463 D49 -2.24393 -0.00001 0.00947 0.00085 0.01033 -2.23360 D50 2.03556 -0.00001 0.00069 -0.00030 0.00039 2.03596 D51 -0.02400 0.00001 0.00943 0.00101 0.01047 -0.01353 D52 -2.02769 0.00001 0.00065 -0.00013 0.00053 -2.02716 D53 2.00670 0.00000 0.00940 0.00094 0.01035 2.01706 D54 0.00301 0.00000 0.00062 -0.00020 0.00041 0.00343 D55 -0.00587 -0.00001 0.00016 -0.00014 0.00002 -0.00585 D56 3.13798 0.00000 0.00019 -0.00013 0.00006 3.13804 D57 3.13725 0.00000 -0.00002 -0.00007 -0.00008 3.13717 D58 -0.00209 0.00000 0.00001 -0.00006 -0.00004 -0.00213 D59 0.00395 0.00000 0.00039 -0.00008 0.00030 0.00425 D60 -3.13651 0.00000 0.00026 -0.00002 0.00023 -3.13628 D61 -1.94229 0.00000 -0.00315 -0.00034 -0.00348 -1.94577 D62 -0.00067 0.00000 -0.00040 0.00016 -0.00024 -0.00091 D63 1.20098 0.00001 -0.00313 -0.00033 -0.00345 1.19753 D64 -3.14059 0.00000 -0.00038 0.00017 -0.00021 -3.14080 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.045800 0.001800 NO RMS Displacement 0.010387 0.001200 NO Predicted change in Energy=-6.437715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076111 0.788670 -0.853095 2 6 0 0.492318 -0.295897 -1.645126 3 6 0 -0.800139 -0.628755 -1.502743 4 6 0 -1.693699 0.060537 -0.512930 5 6 0 -1.199915 1.460226 -0.101167 6 6 0 0.294060 1.599649 -0.123277 7 1 0 2.157107 0.897816 -0.887276 8 1 0 1.150761 -0.805323 -2.344650 9 1 0 -1.260860 -1.429998 -2.074466 10 1 0 -2.723492 0.136282 -0.912546 11 1 0 -1.628676 2.224517 -0.784556 12 1 0 0.697205 2.417511 0.468803 13 1 0 -1.592162 1.704448 0.911091 14 1 0 -1.763361 -0.585833 0.398228 15 6 0 -2.201641 -0.345930 2.984311 16 6 0 -0.635891 0.438161 4.457655 17 6 0 -1.251811 1.511643 3.929991 18 1 0 -3.166747 -0.721661 3.345926 19 1 0 0.144135 0.260052 5.166150 20 1 0 -1.186829 2.572753 4.031471 21 1 0 -1.894819 -0.664420 1.967895 22 8 0 -1.166883 -0.746849 3.928329 23 8 0 -2.234798 1.112905 3.009575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464381 0.000000 3 C 2.439559 1.342204 0.000000 4 C 2.884048 2.487485 1.501100 0.000000 5 C 2.489312 2.886422 2.547171 1.540293 0.000000 6 C 1.342357 2.438938 2.840066 2.543989 1.500629 7 H 1.087030 2.184218 3.384453 3.958520 3.493404 8 H 2.184290 1.087380 2.132133 3.492257 3.961263 9 H 3.446110 2.131702 1.086795 2.201690 3.500146 10 H 3.855661 3.326393 2.152418 1.107206 2.175420 11 H 3.063042 3.404656 3.056702 2.181930 1.111304 12 H 2.131691 3.445759 3.925401 3.497935 2.200074 13 H 3.327264 3.857549 3.449309 2.177290 1.112730 14 H 3.393769 3.057359 2.131508 1.119310 2.180190 15 C 5.172684 5.356455 4.709337 3.557234 3.712927 16 C 5.590874 6.249450 6.057362 5.095908 4.705911 17 C 5.368409 6.114827 5.856612 4.694733 4.031819 18 H 6.157493 6.203275 5.396207 4.203864 4.528963 19 H 6.113864 6.842791 6.793803 5.972386 5.567003 20 H 5.671229 6.578179 6.405210 5.217254 4.279788 21 H 4.346939 4.346050 3.639357 2.592393 3.045986 22 O 5.500078 5.832642 5.444721 4.544688 4.594465 23 O 5.097791 5.575673 5.045061 3.715954 3.296715 6 7 8 9 10 6 C 0.000000 7 H 2.132418 0.000000 8 H 3.384128 2.457103 0.000000 9 H 3.924752 4.302400 2.505820 0.000000 10 H 3.445287 4.939719 4.236435 2.437742 0.000000 11 H 2.127125 4.012834 4.397624 3.892896 2.361298 12 H 1.087191 2.505940 4.302080 5.010546 4.337430 13 H 2.153772 4.235776 4.941905 4.341436 2.657951 14 H 3.046519 4.384496 4.007949 2.660702 1.778041 15 C 4.435189 5.961105 6.312485 5.258470 3.961105 16 C 4.816514 6.048174 7.142110 6.822699 5.769599 17 C 4.338945 5.933259 7.107165 6.686317 5.244771 18 H 5.422272 6.991861 7.143565 5.789196 4.366591 19 H 5.458483 6.411144 7.652480 7.566823 6.722288 20 H 4.516846 6.179110 7.584896 7.301368 5.721978 21 H 3.780238 5.197181 5.281425 4.162775 3.102380 22 O 4.904683 6.078148 6.687687 6.042274 5.161107 23 O 4.055466 5.875419 6.618862 5.767355 4.071320 11 12 13 14 15 11 H 0.000000 12 H 2.649128 0.000000 13 H 1.773985 2.438295 0.000000 14 H 3.052079 3.883226 2.353238 0.000000 15 C 4.597808 4.729450 2.978885 2.633908 0.000000 16 C 5.626497 4.648216 3.885364 4.335747 2.288474 17 C 4.783008 4.074197 3.044136 4.139377 2.290647 18 H 5.301557 5.749988 3.780707 3.267547 1.096981 19 H 6.512517 5.198614 4.817316 5.204532 3.260415 20 H 4.848775 4.033149 3.264203 4.848662 3.262683 21 H 3.999097 4.296996 2.611508 1.577121 1.108458 22 O 5.590488 5.045426 3.910683 3.583759 1.456925 23 O 3.999812 4.093185 2.273002 3.150730 1.459430 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 2.997726 2.999293 0.000000 19 H 1.068704 2.245715 3.903706 0.000000 20 H 2.245362 1.067931 3.904256 2.899577 0.000000 21 H 2.999916 2.999755 1.876178 3.903950 3.903703 22 O 1.402279 2.260088 2.083095 2.065144 3.321264 23 O 2.260248 1.404429 2.085016 3.322273 2.067286 21 22 23 21 H 0.000000 22 O 2.092843 0.000000 23 O 2.087958 2.333074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.563576 -1.272335 -0.603098 2 6 0 3.201764 0.017312 -0.875012 3 6 0 2.733307 1.144399 -0.316678 4 6 0 1.526236 1.146792 0.575666 5 6 0 1.223139 -0.222397 1.212813 6 6 0 1.633475 -1.385611 0.358153 7 1 0 2.877810 -2.116324 -1.211846 8 1 0 4.062477 0.011249 -1.539490 9 1 0 3.184117 2.115912 -0.501217 10 1 0 1.639149 1.906872 1.372806 11 1 0 1.750130 -0.306619 2.187587 12 1 0 1.147477 -2.330555 0.588096 13 1 0 0.137496 -0.284927 1.448692 14 1 0 0.645581 1.469302 -0.035309 15 6 0 -1.970037 1.162670 -0.079877 16 6 0 -2.999680 -0.751715 -0.795476 17 6 0 -2.679952 -0.937074 0.498188 18 1 0 -2.562838 2.044370 0.193178 19 1 0 -3.473534 -1.318482 -1.567724 20 1 0 -2.787815 -1.715300 1.221519 21 1 0 -0.900937 1.337254 -0.314873 22 8 0 -2.598442 0.520781 -1.226924 23 8 0 -2.040318 0.201096 1.015738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146699 0.5257397 0.5058100 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.2194918938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006635 -0.000301 -0.000393 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589870056304E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9984 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 0.000002533 0.000000325 -0.000003593 2 6 -0.000003283 -0.000002694 0.000006601 3 6 0.000007539 -0.000003847 -0.000010783 4 6 -0.000021514 -0.000005914 -0.000008554 5 6 0.000010220 -0.000002909 -0.000004729 6 6 -0.000002059 -0.000000808 -0.000004104 7 1 -0.000000892 -0.000000832 -0.000001360 8 1 0.000000353 0.000002160 -0.000001074 9 1 -0.000002089 0.000002410 0.000003255 10 1 0.000010148 0.000004487 0.000000254 11 1 -0.000000166 0.000000576 0.000001500 12 1 0.000002903 -0.000002103 0.000003670 13 1 -0.000023002 -0.000011918 0.000008377 14 1 0.000019376 0.000021204 0.000008460 15 6 -0.000047504 0.000013305 -0.000051180 16 6 -0.000034400 -0.000026827 -0.000007081 17 6 0.000042945 0.000018775 0.000021452 18 1 0.000007981 0.000010824 0.000015605 19 1 0.000011190 0.000000002 -0.000000624 20 1 -0.000019429 -0.000001016 -0.000006108 21 1 0.000008659 0.000003869 0.000021540 22 8 0.000036602 -0.000004655 0.000027689 23 8 -0.000006110 -0.000014414 -0.000019211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051180 RMS 0.000015577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033706 RMS 0.000006397 Search for a local minimum. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 DE= -5.62D-07 DEPred=-6.44D-08 R= 8.74D+00 Trust test= 8.74D+00 RLast= 5.69D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00018 0.00066 0.00106 0.00536 Eigenvalues --- 0.00857 0.01052 0.01412 0.01660 0.01962 Eigenvalues --- 0.02115 0.02162 0.02312 0.02426 0.02673 Eigenvalues --- 0.03263 0.03436 0.04316 0.04466 0.04795 Eigenvalues --- 0.05600 0.06062 0.06821 0.07300 0.07420 Eigenvalues --- 0.07776 0.08401 0.10000 0.12780 0.14149 Eigenvalues --- 0.15628 0.15996 0.16003 0.16026 0.16230 Eigenvalues --- 0.16917 0.19120 0.20369 0.21896 0.22433 Eigenvalues --- 0.26777 0.30460 0.30970 0.32206 0.33197 Eigenvalues --- 0.33472 0.33860 0.34236 0.34400 0.34758 Eigenvalues --- 0.35018 0.35108 0.35230 0.35879 0.36181 Eigenvalues --- 0.37529 0.39377 0.39912 0.43212 0.47491 Eigenvalues --- 0.54530 0.58180 0.63550 Eigenvalue 1 is 8.13D-05 Eigenvector: D42 D43 D45 D44 D28 1 -0.54481 0.32344 0.32156 0.32127 0.25676 D30 D29 D38 D39 D37 1 0.25509 0.25482 -0.20369 -0.20286 -0.20164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.11896167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35224 -0.32437 -0.93875 2.26662 -1.35574 Iteration 1 RMS(Cart)= 0.00192584 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76728 0.00000 0.00001 -0.00002 -0.00001 2.76726 R2 2.53669 0.00000 0.00002 -0.00002 0.00000 2.53669 R3 2.05419 0.00000 0.00001 -0.00001 0.00000 2.05419 R4 2.53640 0.00000 -0.00001 -0.00001 -0.00001 2.53639 R5 2.05485 0.00000 0.00001 -0.00001 0.00000 2.05485 R6 2.83667 0.00001 0.00000 0.00003 0.00003 2.83670 R7 2.05374 0.00000 -0.00002 0.00001 -0.00002 2.05373 R8 2.91073 -0.00001 0.00001 -0.00004 -0.00003 2.91070 R9 2.09232 -0.00001 -0.00002 -0.00001 -0.00003 2.09228 R10 2.11519 0.00000 0.00001 0.00001 0.00002 2.11521 R11 2.83578 0.00000 -0.00001 0.00000 -0.00001 2.83577 R12 2.10006 0.00000 0.00002 -0.00001 0.00001 2.10007 R13 2.10276 0.00001 -0.00003 0.00001 -0.00002 2.10273 R14 2.05449 0.00000 -0.00001 0.00000 -0.00001 2.05449 R15 4.29535 -0.00001 -0.00013 -0.00014 -0.00027 4.29509 R16 2.98033 0.00001 0.00046 0.00001 0.00046 2.98079 R17 2.07299 -0.00001 -0.00005 0.00001 -0.00003 2.07296 R18 2.09468 -0.00001 0.00002 -0.00002 -0.00001 2.09467 R19 2.75319 0.00003 0.00016 0.00003 0.00020 2.75339 R20 2.75792 -0.00002 -0.00005 -0.00002 -0.00007 2.75785 R21 2.54247 0.00001 0.00000 0.00000 0.00000 2.54247 R22 2.01956 0.00001 0.00004 0.00001 0.00005 2.01961 R23 2.64992 -0.00002 -0.00016 0.00002 -0.00014 2.64979 R24 2.01810 0.00000 -0.00003 0.00000 -0.00003 2.01807 R25 2.65399 0.00002 0.00011 0.00002 0.00013 2.65411 A1 2.10511 0.00000 0.00001 0.00000 0.00000 2.10511 A2 2.04183 0.00000 -0.00001 0.00000 -0.00001 2.04182 A3 2.13625 0.00000 0.00001 0.00001 0.00001 2.13626 A4 2.10619 0.00000 0.00000 0.00000 -0.00001 2.10618 A5 2.04151 0.00000 0.00000 -0.00001 -0.00001 2.04150 A6 2.13548 0.00000 0.00001 0.00001 0.00002 2.13550 A7 2.12855 0.00000 -0.00003 0.00000 -0.00003 2.12852 A8 2.13559 0.00000 0.00005 0.00000 0.00004 2.13563 A9 2.01869 0.00000 -0.00002 0.00000 -0.00001 2.01868 A10 1.98528 0.00000 -0.00003 -0.00002 -0.00005 1.98523 A11 1.92525 0.00000 -0.00003 0.00004 0.00001 1.92526 A12 1.88456 0.00001 -0.00002 0.00002 -0.00001 1.88456 A13 1.90973 0.00000 -0.00003 0.00001 -0.00002 1.90971 A14 1.90402 -0.00001 -0.00003 -0.00005 -0.00007 1.90395 A15 1.84983 0.00000 0.00015 -0.00001 0.00015 1.84998 A16 1.98193 0.00000 -0.00005 0.00000 -0.00006 1.98187 A17 1.91440 0.00000 0.00003 -0.00001 0.00001 1.91442 A18 1.90671 0.00000 -0.00005 -0.00001 -0.00005 1.90665 A19 1.88720 0.00000 0.00001 0.00000 0.00001 1.88721 A20 1.92192 0.00000 0.00014 -0.00001 0.00013 1.92205 A21 1.84675 0.00000 -0.00007 0.00003 -0.00004 1.84671 A22 2.13163 0.00000 -0.00006 0.00001 -0.00004 2.13159 A23 2.13475 0.00000 0.00000 -0.00001 0.00000 2.13475 A24 2.01644 0.00000 0.00005 -0.00001 0.00005 2.01649 A25 2.65174 0.00001 0.00049 0.00018 0.00068 2.65242 A26 2.57577 0.00002 -0.00066 0.00004 -0.00060 2.57517 A27 2.03463 0.00001 0.00014 0.00004 0.00017 2.03481 A28 1.89337 -0.00001 -0.00007 -0.00002 -0.00009 1.89328 A29 1.89302 -0.00001 -0.00004 0.00001 -0.00003 1.89299 A30 1.89493 -0.00001 -0.00021 -0.00002 -0.00022 1.89471 A31 1.88533 0.00000 0.00018 0.00000 0.00019 1.88552 A32 1.85458 0.00000 -0.00002 -0.00002 -0.00004 1.85454 A33 2.38490 -0.00001 -0.00022 0.00004 -0.00017 2.38472 A34 1.93143 0.00001 0.00010 -0.00001 0.00008 1.93151 A35 1.96686 0.00000 0.00012 -0.00003 0.00009 1.96695 A36 2.38570 0.00002 0.00023 0.00002 0.00025 2.38595 A37 1.92935 -0.00001 -0.00007 0.00000 -0.00006 1.92928 A38 1.96814 -0.00002 -0.00017 -0.00002 -0.00019 1.96795 A39 2.74243 -0.00001 -0.00017 0.00023 0.00006 2.74249 A40 1.85561 -0.00001 -0.00002 0.00001 -0.00001 1.85560 A41 1.81083 0.00000 -0.00030 0.00010 -0.00019 1.81064 A42 1.91057 0.00000 0.00166 0.00010 0.00176 1.91233 A43 1.85380 0.00000 0.00002 0.00002 0.00003 1.85384 D1 -0.17671 0.00000 -0.00010 -0.00001 -0.00010 -0.17682 D2 2.96150 0.00000 -0.00007 -0.00002 -0.00009 2.96141 D3 2.96365 0.00000 -0.00011 -0.00003 -0.00014 2.96350 D4 -0.18133 0.00000 -0.00009 -0.00004 -0.00013 -0.18145 D5 -0.02230 0.00000 -0.00021 0.00005 -0.00017 -0.02247 D6 -3.13363 0.00000 -0.00020 -0.00001 -0.00021 -3.13383 D7 3.12059 0.00000 -0.00020 0.00007 -0.00013 3.12047 D8 0.00927 0.00000 -0.00019 0.00002 -0.00017 0.00910 D9 -0.02726 0.00000 0.00016 -0.00006 0.00010 -0.02716 D10 -3.13909 0.00000 0.00017 -0.00003 0.00013 -3.13896 D11 3.11790 0.00000 0.00013 -0.00005 0.00008 3.11798 D12 0.00606 0.00000 0.00014 -0.00002 0.00012 0.00618 D13 0.38811 0.00000 0.00008 0.00008 0.00015 0.38827 D14 2.54144 0.00000 -0.00001 0.00011 0.00010 2.54155 D15 -1.72773 0.00001 0.00015 0.00014 0.00028 -1.72745 D16 -2.78136 0.00000 0.00007 0.00005 0.00012 -2.78124 D17 -0.62803 0.00000 -0.00002 0.00009 0.00007 -0.62796 D18 1.38597 0.00001 0.00014 0.00011 0.00025 1.38622 D19 -0.53775 0.00000 -0.00035 -0.00003 -0.00038 -0.53814 D20 1.57580 0.00000 -0.00035 -0.00004 -0.00039 1.57541 D21 -2.69050 0.00000 -0.00045 -0.00002 -0.00047 -2.69097 D22 -2.69952 0.00000 -0.00027 -0.00008 -0.00035 -2.69987 D23 -0.58596 0.00000 -0.00027 -0.00009 -0.00036 -0.58632 D24 1.43092 0.00000 -0.00037 -0.00007 -0.00044 1.43048 D25 1.56720 0.00000 -0.00042 -0.00006 -0.00048 1.56672 D26 -2.60243 0.00000 -0.00042 -0.00007 -0.00049 -2.60292 D27 -0.58555 0.00000 -0.00052 -0.00004 -0.00056 -0.58611 D28 2.54718 0.00001 0.00282 0.00203 0.00485 2.55203 D29 0.38158 0.00000 0.00288 0.00207 0.00496 0.38653 D30 -1.67304 0.00001 0.00285 0.00209 0.00493 -1.66810 D31 0.38254 0.00000 0.00042 -0.00002 0.00041 0.38295 D32 -2.78740 0.00000 0.00041 0.00003 0.00044 -2.78696 D33 -1.74620 0.00000 0.00042 0.00000 0.00042 -1.74578 D34 1.36704 0.00000 0.00041 0.00005 0.00046 1.36750 D35 2.52694 0.00000 0.00043 -0.00004 0.00039 2.52733 D36 -0.64300 0.00000 0.00042 0.00001 0.00043 -0.64257 D37 0.58149 0.00000 -0.00071 -0.00090 -0.00161 0.57988 D38 -1.60644 0.00001 -0.00070 -0.00089 -0.00160 -1.60804 D39 2.64128 0.00000 -0.00074 -0.00091 -0.00165 2.63962 D40 -0.13365 0.00000 -0.00066 0.00035 -0.00031 -0.13397 D41 1.83933 0.00000 -0.00009 0.00046 0.00036 1.83969 D42 0.52743 0.00000 -0.00093 -0.00370 -0.00463 0.52280 D43 1.58885 0.00000 -0.00297 0.00153 -0.00144 1.58741 D44 -2.55073 0.00000 -0.00313 0.00152 -0.00161 -2.55234 D45 -0.54658 0.00000 -0.00317 0.00149 -0.00168 -0.54825 D46 -2.03693 0.00001 -0.00007 0.00011 0.00004 -2.03689 D47 2.01949 0.00000 -0.00006 0.00008 0.00003 2.01953 D48 -0.00463 0.00000 -0.00016 0.00010 -0.00006 -0.00469 D49 -2.23360 -0.00001 0.00180 0.00004 0.00184 -2.23176 D50 2.03596 -0.00001 0.00008 -0.00013 -0.00005 2.03590 D51 -0.01353 0.00000 0.00207 0.00010 0.00216 -0.01136 D52 -2.02716 0.00000 0.00035 -0.00007 0.00027 -2.02689 D53 2.01706 0.00000 0.00191 0.00007 0.00198 2.01904 D54 0.00343 0.00000 0.00018 -0.00010 0.00009 0.00351 D55 -0.00585 -0.00001 -0.00021 -0.00013 -0.00034 -0.00619 D56 3.13804 0.00000 -0.00004 -0.00008 -0.00012 3.13792 D57 3.13717 0.00000 -0.00013 -0.00005 -0.00018 3.13699 D58 -0.00213 0.00000 0.00005 0.00000 0.00004 -0.00209 D59 0.00425 0.00000 0.00007 -0.00006 0.00002 0.00427 D60 -3.13628 0.00000 0.00014 0.00000 0.00014 -3.13614 D61 -1.94577 0.00000 -0.00056 -0.00011 -0.00067 -1.94643 D62 -0.00091 0.00000 -0.00015 0.00006 -0.00008 -0.00099 D63 1.19753 0.00000 -0.00043 -0.00007 -0.00050 1.19703 D64 -3.14080 0.00000 -0.00002 0.00010 0.00008 -3.14072 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007270 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-2.148223D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076218 0.789632 -0.855610 2 6 0 0.492319 -0.295320 -1.647020 3 6 0 -0.799730 -0.629109 -1.503182 4 6 0 -1.692668 0.059622 -0.512391 5 6 0 -1.199467 1.459751 -0.101486 6 6 0 0.294397 1.600088 -0.124969 7 1 0 2.157108 0.899467 -0.890910 8 1 0 1.150347 -0.804246 -2.347298 9 1 0 -1.260532 -1.430727 -2.074300 10 1 0 -2.722978 0.134524 -0.910785 11 1 0 -1.629322 2.223559 -0.784734 12 1 0 0.697640 2.418099 0.466833 13 1 0 -1.591091 1.704000 0.910993 14 1 0 -1.760598 -0.586608 0.399008 15 6 0 -2.202306 -0.344947 2.984603 16 6 0 -0.637799 0.437190 4.460334 17 6 0 -1.251457 1.511468 3.931661 18 1 0 -3.168409 -0.719383 3.344843 19 1 0 0.141010 0.258255 5.169997 20 1 0 -1.185491 2.572507 4.033097 21 1 0 -1.894124 -0.664074 1.968803 22 8 0 -1.169469 -0.747134 3.930346 23 8 0 -2.233622 1.113893 3.009762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464373 0.000000 3 C 2.439540 1.342198 0.000000 4 C 2.883998 2.487475 1.501118 0.000000 5 C 2.489278 2.886363 2.547131 1.540277 0.000000 6 C 1.342356 2.438931 2.840053 2.543925 1.500624 7 H 1.087029 2.184203 3.384422 3.958458 3.493379 8 H 2.184279 1.087380 2.132136 3.492261 3.961184 9 H 3.446099 2.131713 1.086786 2.201690 3.500084 10 H 3.855659 3.326401 2.152429 1.107189 2.175380 11 H 3.062861 3.404357 3.056485 2.181927 1.111308 12 H 2.131685 3.445747 3.925373 3.497837 2.200098 13 H 3.327386 3.857630 3.449332 2.177228 1.112718 14 H 3.393469 3.057240 2.131525 1.119319 2.180126 15 C 5.175252 5.358676 4.710434 3.557018 3.713027 16 C 5.596547 6.254080 6.060259 5.097382 4.708642 17 C 5.371879 6.117754 5.858638 4.695968 4.033813 18 H 6.159366 6.204793 5.396493 4.202727 4.527973 19 H 6.120860 6.848474 6.797333 5.974225 5.570369 20 H 5.673925 6.580517 6.406991 5.218551 4.281728 21 H 4.348965 4.348018 3.640549 2.592420 3.046191 22 O 5.505464 5.837182 5.447372 4.545602 4.596402 23 O 5.099146 5.576939 5.045866 3.716137 3.296810 6 7 8 9 10 6 C 0.000000 7 H 2.132423 0.000000 8 H 3.384112 2.457087 0.000000 9 H 3.924733 4.302381 2.505862 0.000000 10 H 3.445277 4.939714 4.236450 2.437730 0.000000 11 H 2.127134 4.012672 4.397245 3.892658 2.361364 12 H 1.087188 2.505943 4.302067 5.010514 4.337415 13 H 2.153852 4.235932 4.941988 4.341400 2.657687 14 H 3.046177 4.384145 4.007887 2.660799 1.778135 15 C 4.436905 5.964282 6.315094 5.259121 3.959172 16 C 4.821445 6.054834 7.147201 6.824833 5.769619 17 C 4.342092 5.937175 7.110311 6.687911 5.245057 18 H 5.423151 6.994527 7.145581 5.789051 4.363248 19 H 5.464495 6.419532 7.658812 7.569466 6.722622 20 H 4.519422 6.182060 7.587360 7.302863 5.722726 21 H 3.781525 5.199528 5.283670 4.163637 3.101094 22 O 4.908964 6.084564 6.692803 6.044118 5.160161 23 O 4.056328 5.877051 6.620317 5.767987 4.070543 11 12 13 14 15 11 H 0.000000 12 H 2.649343 0.000000 13 H 1.773949 2.438341 0.000000 14 H 3.052133 3.882757 2.353242 0.000000 15 C 4.597112 4.731097 2.978528 2.634162 0.000000 16 C 5.628941 4.653542 3.887338 4.336268 2.288493 17 C 4.784792 4.077498 3.045793 4.140143 2.290700 18 H 5.299349 5.750919 3.779463 3.267645 1.096964 19 H 6.515775 5.205240 4.819696 5.205022 3.260511 20 H 4.850798 4.035872 3.265937 4.849470 3.262635 21 H 3.998813 4.298016 2.611238 1.577367 1.108454 22 O 5.591821 5.049824 3.911817 3.584069 1.457029 23 O 3.999342 4.093866 2.272862 3.151427 1.459393 16 17 18 19 20 16 C 0.000000 17 C 1.345416 0.000000 18 H 2.997660 2.999292 0.000000 19 H 1.068730 2.245659 3.903744 0.000000 20 H 2.245457 1.067916 3.904125 2.899640 0.000000 21 H 2.999811 2.999802 1.876259 3.903858 3.903707 22 O 1.402207 2.260090 2.083109 2.065163 3.321269 23 O 2.260252 1.404497 2.084948 3.322290 2.067208 21 22 23 21 H 0.000000 22 O 2.092767 0.000000 23 O 2.088066 2.333092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.566343 -1.270868 -0.604843 2 6 0 3.203661 0.019700 -0.874378 3 6 0 2.733734 1.145587 -0.314876 4 6 0 1.525924 1.145618 0.576499 5 6 0 1.223770 -0.224703 1.211620 6 6 0 1.635572 -1.386317 0.355498 7 1 0 2.881752 -2.113694 -1.214592 8 1 0 4.064960 0.015303 -1.538110 9 1 0 3.183758 2.117778 -0.497713 10 1 0 1.637424 1.904750 1.374718 11 1 0 1.750395 -0.309805 2.186519 12 1 0 1.150051 -2.331958 0.583553 13 1 0 0.138096 -0.288442 1.446973 14 1 0 0.645409 1.467877 -0.034825 15 6 0 -1.970628 1.162202 -0.076359 16 6 0 -3.002508 -0.749073 -0.797090 17 6 0 -2.681158 -0.939093 0.495494 18 1 0 -2.562557 2.043295 0.200452 19 1 0 -3.477703 -1.313070 -1.570576 20 1 0 -2.788548 -1.719519 1.216497 21 1 0 -0.901788 1.336831 -0.312485 22 8 0 -2.601082 0.524553 -1.224778 23 8 0 -2.040106 0.196989 1.016053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157798 0.5252587 0.5052896 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1866175115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001145 -0.000044 -0.000084 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589870682202E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9984 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 0.000009299 0.000002919 -0.000002444 2 6 0.000001069 -0.000005076 -0.000001414 3 6 -0.000006293 -0.000003818 -0.000002791 4 6 -0.000006354 -0.000016710 -0.000009370 5 6 0.000004530 0.000003811 -0.000005061 6 6 -0.000002045 0.000002049 0.000002457 7 1 0.000000019 -0.000000755 0.000000847 8 1 0.000000089 -0.000000096 -0.000000586 9 1 -0.000002059 0.000001431 -0.000001063 10 1 0.000004123 -0.000001376 0.000001055 11 1 0.000002454 0.000001163 0.000000385 12 1 0.000000826 0.000002616 0.000001272 13 1 -0.000015715 -0.000004599 0.000016379 14 1 0.000009331 0.000019653 0.000001221 15 6 -0.000000103 0.000000017 -0.000010372 16 6 -0.000004878 0.000012306 0.000011864 17 6 -0.000001581 -0.000000655 -0.000007628 18 1 0.000000861 0.000003782 0.000008496 19 1 0.000002200 -0.000006178 -0.000003877 20 1 -0.000004510 0.000001736 0.000000803 21 1 -0.000005929 0.000015002 0.000018922 22 8 0.000001570 -0.000016404 -0.000003574 23 8 0.000013097 -0.000010817 -0.000015520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000007438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017433 RMS 0.000004126 Search for a local minimum. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 DE= -6.26D-08 DEPred=-2.15D-08 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.14D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00019 0.00052 0.00100 0.00547 Eigenvalues --- 0.00830 0.01043 0.01414 0.01661 0.01942 Eigenvalues --- 0.02062 0.02125 0.02303 0.02315 0.02608 Eigenvalues --- 0.03035 0.03335 0.04058 0.04530 0.04793 Eigenvalues --- 0.05610 0.06070 0.06801 0.07289 0.07372 Eigenvalues --- 0.07860 0.08403 0.09997 0.11300 0.14246 Eigenvalues --- 0.15111 0.15865 0.16000 0.16005 0.16046 Eigenvalues --- 0.16835 0.19181 0.20380 0.21529 0.22047 Eigenvalues --- 0.27054 0.30351 0.31009 0.31953 0.33087 Eigenvalues --- 0.33266 0.33855 0.34110 0.34405 0.34691 Eigenvalues --- 0.34968 0.35108 0.35160 0.35387 0.36146 Eigenvalues --- 0.36716 0.39475 0.39931 0.43823 0.47882 Eigenvalues --- 0.54469 0.58111 0.63889 Eigenvalue 1 is 8.14D-05 Eigenvector: D42 D43 D44 D45 D28 1 -0.55842 0.35399 0.35176 0.35131 0.24344 D29 D30 D38 D39 D37 1 0.24243 0.24228 -0.16618 -0.16575 -0.16458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.39583490D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51685 -0.51107 -0.21705 0.37827 -0.16701 Iteration 1 RMS(Cart)= 0.00059218 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76726 0.00001 -0.00001 0.00002 0.00002 2.76728 R2 2.53669 0.00001 0.00000 0.00001 0.00001 2.53670 R3 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R4 2.53639 0.00001 0.00000 0.00001 0.00000 2.53639 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.83670 0.00000 0.00003 -0.00002 0.00000 2.83671 R7 2.05373 0.00000 -0.00001 0.00000 -0.00001 2.05372 R8 2.91070 0.00000 -0.00001 0.00002 0.00002 2.91072 R9 2.09228 0.00000 -0.00002 -0.00001 -0.00003 2.09226 R10 2.11521 -0.00001 0.00003 -0.00001 0.00002 2.11522 R11 2.83577 0.00000 -0.00001 0.00001 0.00000 2.83577 R12 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 R13 2.10273 0.00001 0.00001 0.00001 0.00002 2.10275 R14 2.05449 0.00000 0.00000 0.00000 0.00001 2.05449 R15 4.29509 -0.00001 -0.00024 -0.00036 -0.00060 4.29449 R16 2.98079 0.00001 0.00018 0.00001 0.00019 2.98098 R17 2.07296 0.00000 -0.00002 0.00001 -0.00001 2.07295 R18 2.09467 -0.00002 -0.00002 -0.00002 -0.00003 2.09464 R19 2.75339 0.00000 0.00008 -0.00001 0.00007 2.75346 R20 2.75785 -0.00001 -0.00001 -0.00002 -0.00003 2.75782 R21 2.54247 0.00000 -0.00001 0.00000 -0.00001 2.54246 R22 2.01961 0.00000 0.00002 0.00000 0.00001 2.01962 R23 2.64979 0.00001 -0.00003 0.00001 -0.00002 2.64976 R24 2.01807 0.00000 0.00000 0.00000 0.00000 2.01806 R25 2.65411 -0.00001 0.00003 0.00000 0.00003 2.65414 A1 2.10511 0.00000 0.00000 0.00000 -0.00001 2.10510 A2 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A3 2.13626 0.00000 0.00001 0.00000 0.00001 2.13626 A4 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A5 2.04150 0.00000 -0.00001 0.00000 0.00000 2.04150 A6 2.13550 0.00000 0.00001 -0.00001 0.00000 2.13550 A7 2.12852 0.00000 -0.00002 -0.00001 -0.00003 2.12849 A8 2.13563 0.00000 0.00003 0.00000 0.00003 2.13567 A9 2.01868 0.00000 -0.00001 0.00000 0.00000 2.01868 A10 1.98523 0.00000 -0.00003 0.00000 -0.00003 1.98520 A11 1.92526 0.00000 0.00002 -0.00001 0.00001 1.92527 A12 1.88456 0.00001 0.00000 0.00001 0.00001 1.88457 A13 1.90971 0.00000 0.00001 0.00002 0.00003 1.90974 A14 1.90395 -0.00001 -0.00006 -0.00002 -0.00008 1.90387 A15 1.84998 0.00000 0.00007 -0.00001 0.00005 1.85003 A16 1.98187 0.00000 -0.00004 0.00000 -0.00004 1.98183 A17 1.91442 0.00000 0.00003 0.00001 0.00004 1.91446 A18 1.90665 0.00000 -0.00002 -0.00001 -0.00003 1.90662 A19 1.88721 0.00000 0.00002 0.00000 0.00001 1.88723 A20 1.92205 0.00000 0.00006 -0.00001 0.00004 1.92210 A21 1.84671 0.00000 -0.00004 0.00002 -0.00002 1.84669 A22 2.13159 0.00000 -0.00001 -0.00001 -0.00002 2.13156 A23 2.13475 0.00000 -0.00001 0.00001 0.00000 2.13475 A24 2.01649 0.00000 0.00003 0.00000 0.00002 2.01651 A25 2.65242 0.00000 0.00013 0.00015 0.00029 2.65271 A26 2.57517 0.00001 -0.00022 -0.00011 -0.00033 2.57484 A27 2.03481 0.00001 0.00014 -0.00001 0.00012 2.03493 A28 1.89328 0.00000 -0.00003 -0.00002 -0.00005 1.89323 A29 1.89299 0.00000 -0.00005 0.00002 -0.00003 1.89296 A30 1.89471 0.00000 -0.00009 0.00001 -0.00008 1.89463 A31 1.88552 -0.00001 0.00006 -0.00002 0.00004 1.88556 A32 1.85454 0.00001 -0.00003 0.00002 -0.00001 1.85453 A33 2.38472 0.00001 -0.00002 0.00001 -0.00001 2.38471 A34 1.93151 0.00000 0.00002 0.00001 0.00003 1.93153 A35 1.96695 -0.00001 0.00000 -0.00001 -0.00001 1.96694 A36 2.38595 0.00000 0.00009 0.00000 0.00009 2.38604 A37 1.92928 0.00000 -0.00002 0.00000 -0.00002 1.92926 A38 1.96795 0.00000 -0.00008 0.00001 -0.00007 1.96788 A39 2.74249 0.00001 0.00012 0.00025 0.00037 2.74286 A40 1.85560 -0.00001 0.00000 -0.00002 -0.00001 1.85559 A41 1.81064 0.00000 -0.00006 0.00003 -0.00003 1.81061 A42 1.91233 0.00000 0.00039 0.00029 0.00069 1.91301 A43 1.85384 0.00000 0.00002 0.00000 0.00002 1.85385 D1 -0.17682 0.00000 -0.00006 -0.00001 -0.00007 -0.17689 D2 2.96141 0.00000 -0.00006 -0.00003 -0.00010 2.96131 D3 2.96350 0.00000 -0.00008 0.00001 -0.00007 2.96343 D4 -0.18145 0.00000 -0.00008 -0.00001 -0.00009 -0.18155 D5 -0.02247 0.00000 -0.00005 0.00001 -0.00005 -0.02252 D6 -3.13383 0.00000 -0.00008 0.00006 -0.00002 -3.13386 D7 3.12047 0.00000 -0.00004 -0.00001 -0.00005 3.12042 D8 0.00910 0.00000 -0.00006 0.00004 -0.00003 0.00907 D9 -0.02716 0.00000 0.00002 -0.00002 0.00000 -0.02716 D10 -3.13896 0.00000 0.00004 -0.00005 -0.00001 -3.13897 D11 3.11798 0.00000 0.00001 0.00001 0.00002 3.11801 D12 0.00618 0.00000 0.00004 -0.00002 0.00001 0.00620 D13 0.38827 0.00000 0.00013 0.00004 0.00018 0.38844 D14 2.54155 0.00000 0.00015 0.00006 0.00021 2.54175 D15 -1.72745 0.00000 0.00023 0.00005 0.00028 -1.72717 D16 -2.78124 0.00000 0.00011 0.00007 0.00019 -2.78106 D17 -0.62796 0.00000 0.00013 0.00009 0.00022 -0.62775 D18 1.38622 0.00000 0.00021 0.00008 0.00029 1.38652 D19 -0.53814 0.00000 -0.00023 -0.00004 -0.00027 -0.53841 D20 1.57541 0.00000 -0.00021 -0.00003 -0.00025 1.57516 D21 -2.69097 0.00000 -0.00026 -0.00001 -0.00027 -2.69124 D22 -2.69987 0.00000 -0.00024 -0.00005 -0.00029 -2.70016 D23 -0.58632 0.00000 -0.00023 -0.00004 -0.00027 -0.58659 D24 1.43048 0.00000 -0.00028 -0.00002 -0.00029 1.43019 D25 1.56672 0.00000 -0.00030 -0.00003 -0.00033 1.56639 D26 -2.60292 0.00000 -0.00028 -0.00003 -0.00031 -2.60323 D27 -0.58611 0.00000 -0.00033 0.00000 -0.00033 -0.58644 D28 2.55203 0.00000 0.00117 0.00099 0.00217 2.55419 D29 0.38653 0.00000 0.00125 0.00099 0.00224 0.38877 D30 -1.66810 0.00000 0.00123 0.00099 0.00221 -1.66589 D31 0.38295 0.00000 0.00020 0.00001 0.00022 0.38316 D32 -2.78696 0.00000 0.00023 -0.00003 0.00019 -2.78676 D33 -1.74578 0.00000 0.00018 0.00000 0.00018 -1.74561 D34 1.36750 0.00000 0.00020 -0.00005 0.00016 1.36765 D35 2.52733 0.00000 0.00019 -0.00002 0.00017 2.52751 D36 -0.64257 0.00000 0.00021 -0.00006 0.00015 -0.64242 D37 0.57988 0.00000 0.00025 0.00001 0.00026 0.58013 D38 -1.60804 0.00000 0.00027 0.00003 0.00030 -1.60773 D39 2.63962 0.00000 0.00025 0.00003 0.00028 2.63990 D40 -0.13397 0.00000 -0.00064 -0.00053 -0.00117 -0.13514 D41 1.83969 0.00000 -0.00048 -0.00040 -0.00088 1.83882 D42 0.52280 0.00000 -0.00150 -0.00195 -0.00345 0.51935 D43 1.58741 0.00000 0.00005 0.00064 0.00069 1.58810 D44 -2.55234 0.00000 0.00003 0.00061 0.00065 -2.55169 D45 -0.54825 0.00000 -0.00002 0.00063 0.00061 -0.54764 D46 -2.03689 0.00000 0.00015 0.00001 0.00017 -2.03672 D47 2.01953 0.00000 0.00007 0.00003 0.00010 2.01963 D48 -0.00469 0.00000 0.00006 0.00004 0.00010 -0.00459 D49 -2.23176 0.00000 0.00030 0.00029 0.00059 -2.23116 D50 2.03590 0.00000 -0.00012 -0.00005 -0.00017 2.03574 D51 -0.01136 0.00000 0.00047 0.00028 0.00075 -0.01062 D52 -2.02689 0.00000 0.00005 -0.00006 -0.00001 -2.02690 D53 2.01904 0.00000 0.00038 0.00029 0.00067 2.01971 D54 0.00351 0.00000 -0.00005 -0.00005 -0.00009 0.00342 D55 -0.00619 0.00000 -0.00018 -0.00007 -0.00026 -0.00644 D56 3.13792 0.00000 -0.00008 -0.00005 -0.00013 3.13779 D57 3.13699 0.00000 -0.00007 -0.00004 -0.00011 3.13688 D58 -0.00209 0.00000 0.00003 -0.00001 0.00002 -0.00207 D59 0.00427 0.00000 -0.00006 -0.00002 -0.00008 0.00419 D60 -3.13614 0.00000 0.00002 0.00001 0.00003 -3.13612 D61 -1.94643 0.00000 -0.00011 -0.00013 -0.00024 -1.94667 D62 -0.00099 0.00000 0.00001 0.00004 0.00005 -0.00095 D63 1.19703 0.00000 -0.00003 -0.00011 -0.00014 1.19689 D64 -3.14072 0.00000 0.00009 0.00005 0.00014 -3.14058 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.158314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076205 0.789986 -0.856086 2 6 0 0.492421 -0.295066 -1.647461 3 6 0 -0.799501 -0.629232 -1.503345 4 6 0 -1.692364 0.059183 -0.512265 5 6 0 -1.199516 1.459510 -0.101580 6 6 0 0.294309 1.600207 -0.125253 7 1 0 2.157060 0.900088 -0.891579 8 1 0 1.150424 -0.803727 -2.347955 9 1 0 -1.260243 -1.430913 -2.074415 10 1 0 -2.722836 0.133666 -0.910282 11 1 0 -1.629653 2.223149 -0.784839 12 1 0 0.697461 2.418270 0.466546 13 1 0 -1.591125 1.703740 0.910920 14 1 0 -1.759659 -0.586999 0.399226 15 6 0 -2.202709 -0.344460 2.984693 16 6 0 -0.638173 0.436792 4.460875 17 6 0 -1.250987 1.511422 3.931950 18 1 0 -3.169123 -0.718215 3.344788 19 1 0 0.140354 0.257421 5.170748 20 1 0 -1.184536 2.572431 4.033368 21 1 0 -1.894396 -0.663898 1.969047 22 8 0 -1.170348 -0.747234 3.930762 23 8 0 -2.233089 1.114384 3.009730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464382 0.000000 3 C 2.439549 1.342199 0.000000 4 C 2.883967 2.487459 1.501120 0.000000 5 C 2.489267 2.886336 2.547117 1.540285 0.000000 6 C 1.342362 2.438939 2.840063 2.543895 1.500623 7 H 1.087028 2.184210 3.384425 3.958418 3.493373 8 H 2.184285 1.087380 2.132140 3.492251 3.961144 9 H 3.446115 2.131729 1.086782 2.201687 3.500044 10 H 3.855698 3.326428 2.152430 1.107175 2.175400 11 H 3.062793 3.404221 3.056384 2.181967 1.111309 12 H 2.131692 3.445759 3.925383 3.497803 2.200115 13 H 3.327448 3.857681 3.449363 2.177217 1.112727 14 H 3.393232 3.057126 2.131541 1.119328 2.180084 15 C 5.175889 5.359386 4.710900 3.556978 3.712921 16 C 5.597671 6.255048 6.060888 5.097649 4.709252 17 C 5.372298 6.118227 5.859068 4.696260 4.034192 18 H 6.159938 6.205523 5.396983 4.202621 4.527614 19 H 6.122269 6.849611 6.798014 5.974512 5.571150 20 H 5.674048 6.580770 6.407346 5.218915 4.282126 21 H 4.349670 4.348801 3.641086 2.592406 3.046180 22 O 5.506720 5.838307 5.448025 4.545690 4.596776 23 O 5.099137 5.577130 5.046109 3.716218 3.296609 6 7 8 9 10 6 C 0.000000 7 H 2.132431 0.000000 8 H 3.384115 2.457099 0.000000 9 H 3.924735 4.302398 2.505893 0.000000 10 H 3.445312 4.939751 4.236479 2.437681 0.000000 11 H 2.127144 4.012615 4.397060 3.892510 2.361509 12 H 1.087191 2.505955 4.302076 5.010518 4.337453 13 H 2.153889 4.236007 4.942039 4.341400 2.657570 14 H 3.045937 4.383868 4.007813 2.660922 1.778167 15 C 4.437183 5.965062 6.315977 5.259581 3.958531 16 C 4.822409 6.056132 7.148296 6.825343 5.769491 17 C 4.342432 5.937587 7.110830 6.688336 5.245165 18 H 5.423249 6.995280 7.146547 5.789604 4.362395 19 H 5.465748 6.421209 7.660103 7.569975 6.722506 20 H 4.519550 6.182078 7.587606 7.303252 5.723077 21 H 3.781890 5.200340 5.284599 4.164138 3.100476 22 O 4.909884 6.086073 6.694136 6.044637 5.159642 23 O 4.056092 5.877035 6.620581 5.768318 4.070399 11 12 13 14 15 11 H 0.000000 12 H 2.649433 0.000000 13 H 1.773942 2.438370 0.000000 14 H 3.052187 3.882475 2.353236 0.000000 15 C 4.596780 4.731249 2.978203 2.634342 0.000000 16 C 5.629531 4.654550 3.887860 4.336228 2.288502 17 C 4.785190 4.077725 3.046195 4.140321 2.290714 18 H 5.298624 5.750851 3.778844 3.268049 1.096959 19 H 6.516597 5.206645 4.820373 5.204855 3.260527 20 H 4.851314 4.035826 3.266438 4.849716 3.262613 21 H 3.998627 4.298254 2.610999 1.577468 1.108437 22 O 5.592051 5.050734 3.912004 3.583952 1.457067 23 O 3.999031 4.093412 2.272545 3.151756 1.459375 16 17 18 19 20 16 C 0.000000 17 C 1.345412 0.000000 18 H 2.997566 2.999215 0.000000 19 H 1.068737 2.245656 3.903669 0.000000 20 H 2.245490 1.067914 3.903982 2.899696 0.000000 21 H 2.999804 2.999830 1.876311 3.903835 3.903734 22 O 1.402194 2.260096 2.083102 2.065148 3.321280 23 O 2.260246 1.404512 2.084908 3.322291 2.067171 21 22 23 21 H 0.000000 22 O 2.092729 0.000000 23 O 2.088066 2.333097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.566849 -1.270615 -0.605136 2 6 0 3.204114 0.020086 -0.874209 3 6 0 2.733922 1.145800 -0.314579 4 6 0 1.525865 1.145464 0.576465 5 6 0 1.223880 -0.225014 1.211345 6 6 0 1.635888 -1.386383 0.354991 7 1 0 2.882458 -2.113256 -1.215035 8 1 0 4.065606 0.015919 -1.537692 9 1 0 3.183879 2.118087 -0.497043 10 1 0 1.636944 1.904548 1.374769 11 1 0 1.750455 -0.310248 2.186261 12 1 0 1.150381 -2.332121 0.582691 13 1 0 0.138195 -0.288911 1.446645 14 1 0 0.645412 1.467478 -0.035093 15 6 0 -1.970864 1.162117 -0.075224 16 6 0 -3.003080 -0.748355 -0.797628 17 6 0 -2.681261 -0.939782 0.494626 18 1 0 -2.562786 2.042844 0.202746 19 1 0 -3.478523 -1.311539 -1.571564 20 1 0 -2.788472 -1.720883 1.214923 21 1 0 -0.902139 1.336989 -0.311613 22 8 0 -2.601724 0.525674 -1.224136 23 8 0 -2.039938 0.195724 1.016148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160646 0.5251675 0.5051796 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1808054746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000012 -0.000017 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589870888560E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9984 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 0.000003000 0.000002528 -0.000001370 2 6 0.000001752 -0.000001848 -0.000001399 3 6 -0.000005397 -0.000000763 -0.000000586 4 6 0.000001922 -0.000012878 -0.000001284 5 6 -0.000001030 0.000001515 -0.000001812 6 6 0.000002538 0.000001111 -0.000001565 7 1 -0.000000322 -0.000001273 0.000001613 8 1 0.000000096 -0.000000471 0.000000353 9 1 -0.000000408 0.000000009 -0.000002106 10 1 0.000000442 -0.000000242 0.000000672 11 1 0.000003283 -0.000001965 -0.000000596 12 1 -0.000001104 0.000001037 -0.000000324 13 1 -0.000010602 -0.000002528 0.000013464 14 1 0.000004864 0.000018024 -0.000004154 15 6 0.000016919 -0.000005254 0.000008706 16 6 0.000008381 0.000014304 0.000014842 17 6 -0.000015971 -0.000002401 -0.000013028 18 1 -0.000002501 -0.000000943 0.000002666 19 1 -0.000000771 -0.000004843 -0.000002721 20 1 0.000002295 0.000001976 0.000002428 21 1 -0.000010237 0.000013547 0.000012740 22 8 -0.000011089 -0.000013149 -0.000012471 23 8 0.000013938 -0.000005492 -0.000014067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018024 RMS 0.000007261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013737 RMS 0.000003621 Search for a local minimum. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.06D-08 DEPred=-1.16D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.86D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00008 0.00017 0.00036 0.00103 0.00543 Eigenvalues --- 0.00756 0.01013 0.01414 0.01667 0.01964 Eigenvalues --- 0.02104 0.02148 0.02291 0.02385 0.02588 Eigenvalues --- 0.02942 0.03363 0.04057 0.04539 0.04794 Eigenvalues --- 0.05472 0.06084 0.06963 0.07136 0.07303 Eigenvalues --- 0.07932 0.08447 0.09770 0.10693 0.14090 Eigenvalues --- 0.15548 0.15993 0.16001 0.16042 0.16104 Eigenvalues --- 0.16870 0.19007 0.20390 0.21442 0.22016 Eigenvalues --- 0.26995 0.30101 0.31041 0.31466 0.32892 Eigenvalues --- 0.33390 0.33876 0.34152 0.34401 0.34837 Eigenvalues --- 0.34978 0.35110 0.35176 0.35868 0.36162 Eigenvalues --- 0.36722 0.39670 0.39927 0.43720 0.47638 Eigenvalues --- 0.54516 0.57989 0.63289 Eigenvalue 1 is 7.57D-05 Eigenvector: D42 D43 D44 D45 D28 1 -0.58095 0.32443 0.32268 0.32193 0.27495 D29 D30 D38 D39 D37 1 0.27465 0.27429 -0.16976 -0.16948 -0.16890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.43969393D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.43483 -1.51762 -0.04795 0.30375 -0.17301 Iteration 1 RMS(Cart)= 0.00091317 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76728 0.00000 0.00002 -0.00002 0.00000 2.76728 R2 2.53670 0.00000 0.00001 -0.00001 0.00000 2.53670 R3 2.05419 0.00000 0.00000 0.00000 -0.00001 2.05418 R4 2.53639 0.00000 0.00000 0.00000 0.00000 2.53639 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.83671 0.00000 -0.00001 0.00002 0.00000 2.83671 R7 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R8 2.91072 0.00000 0.00000 -0.00001 0.00000 2.91071 R9 2.09226 0.00000 -0.00003 0.00001 -0.00002 2.09224 R10 2.11522 -0.00001 0.00002 -0.00002 0.00000 2.11522 R11 2.83577 0.00000 0.00000 0.00000 0.00000 2.83576 R12 2.10007 0.00000 -0.00001 0.00000 -0.00001 2.10006 R13 2.10275 0.00001 0.00003 0.00001 0.00004 2.10279 R14 2.05449 0.00000 0.00002 -0.00001 0.00001 2.05450 R15 4.29449 -0.00001 -0.00067 -0.00040 -0.00107 4.29342 R16 2.98098 0.00000 0.00020 -0.00002 0.00018 2.98117 R17 2.07295 0.00000 0.00000 0.00000 0.00001 2.07296 R18 2.09464 -0.00001 -0.00004 -0.00001 -0.00005 2.09459 R19 2.75346 -0.00001 0.00003 -0.00002 0.00001 2.75347 R20 2.75782 -0.00001 -0.00001 0.00000 -0.00002 2.75780 R21 2.54246 0.00001 -0.00001 0.00000 0.00000 2.54246 R22 2.01962 0.00000 0.00000 0.00000 0.00000 2.01962 R23 2.64976 0.00001 0.00003 0.00000 0.00003 2.64980 R24 2.01806 0.00000 0.00001 0.00000 0.00001 2.01807 R25 2.65414 -0.00001 -0.00001 0.00001 0.00000 2.65414 A1 2.10510 0.00000 -0.00002 0.00001 0.00000 2.10510 A2 2.04182 0.00000 0.00001 -0.00001 0.00000 2.04182 A3 2.13626 0.00000 0.00001 0.00000 0.00001 2.13627 A4 2.10618 0.00000 0.00000 0.00000 0.00000 2.10618 A5 2.04150 0.00000 0.00000 0.00000 -0.00001 2.04149 A6 2.13550 0.00000 0.00000 0.00000 0.00000 2.13550 A7 2.12849 0.00000 -0.00002 0.00000 -0.00002 2.12847 A8 2.13567 0.00000 0.00003 -0.00002 0.00001 2.13568 A9 2.01868 0.00000 -0.00001 0.00001 0.00000 2.01868 A10 1.98520 0.00000 -0.00002 0.00002 0.00000 1.98521 A11 1.92527 0.00000 0.00002 0.00000 0.00002 1.92529 A12 1.88457 0.00001 0.00002 0.00000 0.00002 1.88459 A13 1.90974 0.00000 0.00005 -0.00002 0.00002 1.90977 A14 1.90387 -0.00001 -0.00008 -0.00001 -0.00009 1.90379 A15 1.85003 0.00000 0.00001 0.00001 0.00002 1.85005 A16 1.98183 0.00000 -0.00003 0.00001 -0.00001 1.98182 A17 1.91446 0.00000 0.00004 -0.00001 0.00003 1.91449 A18 1.90662 0.00000 -0.00003 -0.00001 -0.00004 1.90658 A19 1.88723 0.00000 0.00003 -0.00002 0.00001 1.88723 A20 1.92210 0.00000 -0.00001 0.00002 0.00001 1.92211 A21 1.84669 0.00000 0.00000 0.00001 0.00000 1.84669 A22 2.13156 0.00000 0.00000 0.00001 0.00001 2.13157 A23 2.13475 0.00000 -0.00001 0.00000 0.00000 2.13474 A24 2.01651 0.00000 0.00001 -0.00001 0.00000 2.01651 A25 2.65271 0.00000 0.00032 0.00014 0.00045 2.65316 A26 2.57484 0.00001 -0.00021 -0.00007 -0.00029 2.57455 A27 2.03493 0.00000 0.00010 0.00000 0.00010 2.03502 A28 1.89323 0.00000 -0.00005 0.00001 -0.00003 1.89320 A29 1.89296 0.00000 -0.00003 0.00002 -0.00001 1.89295 A30 1.89463 0.00000 -0.00003 0.00002 -0.00001 1.89462 A31 1.88556 -0.00001 0.00000 -0.00005 -0.00005 1.88551 A32 1.85453 0.00001 0.00000 0.00000 0.00000 1.85453 A33 2.38471 0.00001 0.00008 -0.00001 0.00006 2.38478 A34 1.93153 0.00000 0.00000 -0.00001 0.00000 1.93153 A35 1.96694 0.00000 -0.00008 0.00002 -0.00006 1.96688 A36 2.38604 0.00000 0.00003 -0.00002 0.00002 2.38606 A37 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A38 1.96788 0.00000 -0.00003 0.00001 -0.00002 1.96786 A39 2.74286 0.00001 0.00048 0.00026 0.00074 2.74360 A40 1.85559 0.00000 -0.00002 0.00001 -0.00001 1.85558 A41 1.81061 0.00000 0.00004 0.00004 0.00007 1.81068 A42 1.91301 0.00000 0.00059 0.00025 0.00085 1.91386 A43 1.85385 0.00000 0.00001 0.00000 0.00001 1.85386 D1 -0.17689 0.00000 -0.00004 0.00003 -0.00001 -0.17690 D2 2.96131 0.00000 -0.00009 0.00007 -0.00003 2.96129 D3 2.96343 0.00000 -0.00002 -0.00001 -0.00002 2.96341 D4 -0.18155 0.00000 -0.00007 0.00003 -0.00004 -0.18159 D5 -0.02252 0.00000 0.00002 0.00004 0.00005 -0.02246 D6 -3.13386 0.00000 0.00006 -0.00004 0.00002 -3.13384 D7 3.12042 0.00000 0.00000 0.00007 0.00007 3.12049 D8 0.00907 0.00000 0.00004 0.00000 0.00004 0.00911 D9 -0.02716 0.00000 -0.00007 0.00000 -0.00007 -0.02723 D10 -3.13897 0.00000 -0.00010 0.00004 -0.00006 -3.13903 D11 3.11801 0.00000 -0.00001 -0.00004 -0.00005 3.11796 D12 0.00620 0.00000 -0.00004 -0.00001 -0.00004 0.00615 D13 0.38844 0.00000 0.00017 -0.00008 0.00010 0.38854 D14 2.54175 0.00000 0.00024 -0.00010 0.00014 2.54189 D15 -1.72717 0.00000 0.00027 -0.00008 0.00019 -1.72698 D16 -2.78106 0.00000 0.00020 -0.00011 0.00009 -2.78097 D17 -0.62775 0.00000 0.00027 -0.00013 0.00013 -0.62761 D18 1.38652 0.00000 0.00030 -0.00012 0.00019 1.38670 D19 -0.53841 0.00000 -0.00018 0.00013 -0.00005 -0.53845 D20 1.57516 0.00000 -0.00013 0.00011 -0.00002 1.57513 D21 -2.69124 0.00000 -0.00013 0.00010 -0.00003 -2.69127 D22 -2.70016 0.00000 -0.00022 0.00014 -0.00009 -2.70024 D23 -0.58659 0.00000 -0.00018 0.00011 -0.00006 -0.58666 D24 1.43019 0.00000 -0.00017 0.00011 -0.00007 1.43013 D25 1.56639 0.00000 -0.00022 0.00014 -0.00008 1.56631 D26 -2.60323 0.00000 -0.00017 0.00011 -0.00006 -2.60328 D27 -0.58644 0.00000 -0.00017 0.00011 -0.00006 -0.58650 D28 2.55419 0.00000 0.00218 0.00072 0.00290 2.55709 D29 0.38877 0.00000 0.00224 0.00070 0.00294 0.39171 D30 -1.66589 0.00000 0.00222 0.00072 0.00294 -1.66295 D31 0.38316 0.00000 0.00009 -0.00011 -0.00003 0.38314 D32 -2.78676 0.00000 0.00005 -0.00004 0.00001 -2.78676 D33 -1.74561 0.00000 0.00003 -0.00009 -0.00006 -1.74567 D34 1.36765 0.00000 -0.00001 -0.00002 -0.00003 1.36762 D35 2.52751 0.00000 0.00002 -0.00010 -0.00008 2.52743 D36 -0.64242 0.00000 -0.00001 -0.00003 -0.00005 -0.64246 D37 0.58013 0.00000 0.00022 0.00016 0.00038 0.58051 D38 -1.60773 0.00000 0.00028 0.00014 0.00041 -1.60732 D39 2.63990 0.00000 0.00025 0.00014 0.00040 2.64030 D40 -0.13514 0.00000 -0.00118 -0.00077 -0.00195 -0.13709 D41 1.83882 0.00000 -0.00091 -0.00065 -0.00155 1.83726 D42 0.51935 0.00000 -0.00432 -0.00173 -0.00605 0.51330 D43 1.58810 0.00000 0.00155 0.00058 0.00213 1.59023 D44 -2.55169 0.00000 0.00154 0.00061 0.00215 -2.54955 D45 -0.54764 0.00000 0.00152 0.00060 0.00212 -0.54552 D46 -2.03672 0.00000 0.00027 -0.00007 0.00020 -2.03652 D47 2.01963 0.00000 0.00020 -0.00008 0.00011 2.01974 D48 -0.00459 0.00000 0.00021 -0.00003 0.00018 -0.00441 D49 -2.23116 0.00000 0.00041 0.00035 0.00077 -2.23039 D50 2.03574 0.00000 -0.00027 0.00005 -0.00021 2.03552 D51 -0.01062 0.00000 0.00052 0.00033 0.00085 -0.00977 D52 -2.02690 0.00000 -0.00017 0.00003 -0.00014 -2.02704 D53 2.01971 0.00000 0.00048 0.00032 0.00081 2.02051 D54 0.00342 0.00000 -0.00020 0.00003 -0.00017 0.00325 D55 -0.00644 0.00000 -0.00025 0.00002 -0.00024 -0.00668 D56 3.13779 0.00000 -0.00015 0.00000 -0.00015 3.13764 D57 3.13688 0.00000 -0.00009 0.00000 -0.00008 3.13680 D58 -0.00207 0.00000 0.00002 -0.00001 0.00001 -0.00206 D59 0.00419 0.00000 -0.00015 0.00003 -0.00012 0.00407 D60 -3.13612 0.00000 -0.00002 0.00002 0.00000 -3.13612 D61 -1.94667 0.00000 -0.00020 -0.00017 -0.00036 -1.94704 D62 -0.00095 0.00000 0.00012 -0.00001 0.00011 -0.00084 D63 1.19689 0.00000 -0.00012 -0.00018 -0.00030 1.19659 D64 -3.14058 0.00000 0.00020 -0.00002 0.00017 -3.14040 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003895 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-9.760457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076153 0.790666 -0.856541 2 6 0 0.492736 -0.294768 -1.647665 3 6 0 -0.799012 -0.629500 -1.503299 4 6 0 -1.691994 0.058609 -0.512109 5 6 0 -1.199753 1.459238 -0.101732 6 6 0 0.293999 1.600640 -0.125711 7 1 0 2.156950 0.901238 -0.892202 8 1 0 1.150858 -0.803218 -2.348199 9 1 0 -1.259504 -1.431434 -2.074215 10 1 0 -2.722600 0.132489 -0.909864 11 1 0 -1.630390 2.222587 -0.784993 12 1 0 0.696872 2.418986 0.465894 13 1 0 -1.591305 1.703388 0.910834 14 1 0 -1.758692 -0.587413 0.399539 15 6 0 -2.203524 -0.343752 2.984858 16 6 0 -0.638409 0.435987 4.461243 17 6 0 -1.249962 1.511209 3.932065 18 1 0 -3.170389 -0.716344 3.344963 19 1 0 0.139822 0.255800 5.171233 20 1 0 -1.182476 2.572160 4.033433 21 1 0 -1.895439 -0.663644 1.969316 22 8 0 -1.171707 -0.747541 3.931100 23 8 0 -2.232259 1.115122 3.009647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464384 0.000000 3 C 2.439551 1.342199 0.000000 4 C 2.883951 2.487450 1.501123 0.000000 5 C 2.489271 2.886341 2.547118 1.540283 0.000000 6 C 1.342362 2.438937 2.840061 2.543881 1.500621 7 H 1.087024 2.184208 3.384422 3.958392 3.493374 8 H 2.184282 1.087379 2.132141 3.492245 3.961148 9 H 3.446121 2.131736 1.086782 2.201692 3.500034 10 H 3.855718 3.326453 2.152437 1.107166 2.175409 11 H 3.062824 3.404254 3.056396 2.181985 1.111304 12 H 2.131693 3.445761 3.925387 3.497792 2.200114 13 H 3.327463 3.857690 3.449368 2.177201 1.112750 14 H 3.393108 3.057060 2.131561 1.119328 2.180015 15 C 5.176826 5.360270 4.711461 3.557013 3.712865 16 C 5.598602 6.255578 6.061090 5.097714 4.709872 17 C 5.372219 6.118165 5.859110 4.696395 4.034444 18 H 6.160911 6.206653 5.397834 4.202762 4.527280 19 H 6.123467 6.850186 6.798128 5.974513 5.571973 20 H 5.673356 6.580311 6.407268 5.219148 4.282346 21 H 4.350959 4.349943 3.641755 2.592395 3.046284 22 O 5.508218 5.839349 5.448443 4.545623 4.597216 23 O 5.098850 5.577091 5.046244 3.716298 3.296235 6 7 8 9 10 6 C 0.000000 7 H 2.132431 0.000000 8 H 3.384109 2.457096 0.000000 9 H 3.924731 4.302403 2.505906 0.000000 10 H 3.445321 4.939767 4.236512 2.437666 0.000000 11 H 2.127145 4.012656 4.397095 3.892494 2.361572 12 H 1.087195 2.505956 4.302072 5.010518 4.337461 13 H 2.153916 4.236013 4.942047 4.341396 2.657535 14 H 3.045818 4.383712 4.007757 2.661018 1.778176 15 C 4.437783 5.966183 6.317000 5.260080 3.957917 16 C 4.823478 6.057216 7.148818 6.825337 5.769293 17 C 4.342506 5.937396 7.110712 6.688395 5.245360 18 H 5.423649 6.996476 7.147924 5.790537 4.361717 19 H 5.467172 6.422666 7.660650 7.569767 6.722232 20 H 4.519105 6.181070 7.587019 7.303291 5.723649 21 H 3.782824 5.201827 5.285863 4.164620 3.099629 22 O 4.911208 6.087913 6.695298 6.044768 5.158939 23 O 4.055635 5.876677 6.620575 5.768608 4.070450 11 12 13 14 15 11 H 0.000000 12 H 2.649423 0.000000 13 H 1.773957 2.438402 0.000000 14 H 3.052159 3.882349 2.353128 0.000000 15 C 4.596342 4.731828 2.977780 2.634601 0.000000 16 C 5.630183 4.655972 3.888408 4.335876 2.288512 17 C 4.785543 4.077813 3.046520 4.140261 2.290712 18 H 5.297683 5.751090 3.778041 3.268797 1.096963 19 H 6.517556 5.208636 4.821132 5.204270 3.260516 20 H 4.851810 4.035188 3.266884 4.849754 3.262605 21 H 3.998349 4.299182 2.610694 1.577565 1.108410 22 O 5.592279 5.052340 3.912177 3.583590 1.457074 23 O 3.998502 4.092744 2.271980 3.152071 1.459367 16 17 18 19 20 16 C 0.000000 17 C 1.345410 0.000000 18 H 2.997477 2.999120 0.000000 19 H 1.068736 2.245682 3.903565 0.000000 20 H 2.245498 1.067917 3.903850 2.899756 0.000000 21 H 2.999835 2.999835 1.876347 3.903836 3.903757 22 O 1.402212 2.260106 2.083088 2.065123 3.321295 23 O 2.260246 1.404510 2.084895 3.322297 2.067159 21 22 23 21 H 0.000000 22 O 2.092707 0.000000 23 O 2.087999 2.333101 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.567371 -1.270232 -0.605549 2 6 0 3.204362 0.020681 -0.874257 3 6 0 2.733888 1.146148 -0.314366 4 6 0 1.525726 1.145305 0.576539 5 6 0 1.224027 -0.225384 1.211095 6 6 0 1.636388 -1.386450 0.354503 7 1 0 2.883185 -2.112639 -1.215658 8 1 0 4.065901 0.016869 -1.537679 9 1 0 3.183664 2.118579 -0.496506 10 1 0 1.636474 1.904271 1.374989 11 1 0 1.750513 -0.310726 2.186043 12 1 0 1.151091 -2.332362 0.581948 13 1 0 0.138307 -0.289564 1.446267 14 1 0 0.645224 1.467116 -0.035057 15 6 0 -1.971377 1.162062 -0.073335 16 6 0 -3.003421 -0.747414 -0.798647 17 6 0 -2.680987 -0.941015 0.493128 18 1 0 -2.563537 2.042060 0.206444 19 1 0 -3.478996 -1.309335 -1.573417 20 1 0 -2.787778 -1.723350 1.212151 21 1 0 -0.902824 1.337668 -0.309833 22 8 0 -2.602486 0.527444 -1.223130 23 8 0 -2.039651 0.193707 1.016334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161978 0.5251070 0.5050890 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1761606953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000022 -0.000043 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589871097727E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9984 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 0.000000313 0.000000157 0.000000129 2 6 0.000001843 -0.000000962 -0.000002412 3 6 -0.000007078 -0.000000487 0.000002520 4 6 0.000005761 -0.000012475 0.000002661 5 6 -0.000003409 0.000005117 0.000001947 6 6 0.000003402 0.000002476 0.000002738 7 1 0.000001083 0.000000168 0.000000374 8 1 -0.000000027 -0.000000495 -0.000000611 9 1 0.000000430 -0.000000190 -0.000001109 10 1 -0.000001560 0.000000385 -0.000001406 11 1 0.000002430 -0.000001935 -0.000001513 12 1 -0.000001859 0.000000196 -0.000001517 13 1 -0.000003803 0.000000302 0.000005074 14 1 0.000001109 0.000011425 -0.000006422 15 6 0.000020323 -0.000005675 0.000018331 16 6 0.000010237 0.000002581 0.000006098 17 6 -0.000016998 -0.000000521 -0.000007865 18 1 -0.000002499 -0.000003224 -0.000002711 19 1 -0.000002209 -0.000000017 0.000000040 20 1 0.000005526 0.000000913 0.000001271 21 1 -0.000008749 0.000004319 0.000003664 22 8 -0.000013475 -0.000002100 -0.000011267 23 8 0.000009210 0.000000040 -0.000008012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020323 RMS 0.000005998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013520 RMS 0.000002499 Search for a local minimum. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.09D-08 DEPred=-9.76D-09 R= 2.14D+00 Trust test= 2.14D+00 RLast= 9.38D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00007 0.00017 0.00031 0.00106 0.00541 Eigenvalues --- 0.00699 0.01009 0.01413 0.01670 0.01961 Eigenvalues --- 0.02114 0.02181 0.02300 0.02416 0.02653 Eigenvalues --- 0.02950 0.03333 0.04072 0.04475 0.04753 Eigenvalues --- 0.05283 0.06096 0.06551 0.07256 0.07297 Eigenvalues --- 0.08097 0.08326 0.09306 0.10575 0.13272 Eigenvalues --- 0.15585 0.15987 0.16002 0.16037 0.16227 Eigenvalues --- 0.16803 0.18356 0.20390 0.21516 0.22085 Eigenvalues --- 0.27008 0.29599 0.30801 0.31627 0.32983 Eigenvalues --- 0.33440 0.33850 0.34253 0.34371 0.34749 Eigenvalues --- 0.34977 0.35110 0.35212 0.35874 0.36153 Eigenvalues --- 0.36950 0.39513 0.40148 0.40498 0.47319 Eigenvalues --- 0.54499 0.57781 0.63213 Eigenvalue 1 is 6.67D-05 Eigenvector: D42 D43 D44 D45 D28 1 -0.60659 0.32522 0.32350 0.32333 0.28122 D30 D29 D38 D39 D37 1 0.28073 0.28046 -0.14483 -0.14479 -0.14423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.69890778D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.84853 -1.14364 0.07622 0.26170 -0.04281 Iteration 1 RMS(Cart)= 0.00075782 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76728 0.00000 0.00000 0.00000 0.00001 2.76729 R2 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R3 2.05418 0.00000 0.00000 0.00001 0.00000 2.05418 R4 2.53639 0.00000 0.00000 0.00000 0.00000 2.53639 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.83671 0.00000 0.00000 -0.00001 -0.00002 2.83669 R7 2.05372 0.00000 0.00001 0.00000 0.00000 2.05372 R8 2.91071 0.00000 0.00000 0.00000 0.00001 2.91072 R9 2.09224 0.00000 0.00000 0.00001 0.00001 2.09225 R10 2.11522 -0.00001 -0.00001 -0.00001 -0.00003 2.11520 R11 2.83576 0.00000 0.00000 0.00000 0.00000 2.83576 R12 2.10006 0.00000 -0.00001 0.00000 -0.00001 2.10005 R13 2.10279 0.00000 0.00003 -0.00001 0.00003 2.10282 R14 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R15 4.29342 0.00000 -0.00062 -0.00015 -0.00076 4.29266 R16 2.98117 0.00000 0.00003 0.00008 0.00011 2.98128 R17 2.07296 0.00000 0.00001 0.00000 0.00001 2.07297 R18 2.09459 -0.00001 -0.00003 0.00001 -0.00003 2.09457 R19 2.75347 -0.00001 -0.00004 -0.00001 -0.00005 2.75342 R20 2.75780 0.00000 0.00000 0.00001 0.00001 2.75782 R21 2.54246 0.00000 0.00000 0.00001 0.00001 2.54246 R22 2.01962 0.00000 -0.00001 0.00000 -0.00001 2.01961 R23 2.64980 0.00001 0.00005 -0.00001 0.00004 2.64984 R24 2.01807 0.00000 0.00001 0.00000 0.00001 2.01808 R25 2.65414 -0.00001 -0.00003 0.00000 -0.00003 2.65411 A1 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A2 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A3 2.13627 0.00000 0.00000 0.00000 0.00000 2.13627 A4 2.10618 0.00000 0.00000 0.00000 0.00001 2.10619 A5 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 A6 2.13550 0.00000 0.00000 0.00000 -0.00001 2.13550 A7 2.12847 0.00000 0.00000 0.00001 0.00001 2.12848 A8 2.13568 0.00000 -0.00001 0.00000 -0.00001 2.13567 A9 2.01868 0.00000 0.00001 0.00000 0.00000 2.01868 A10 1.98521 0.00000 0.00002 0.00001 0.00003 1.98524 A11 1.92529 0.00000 0.00000 -0.00002 -0.00002 1.92527 A12 1.88459 0.00000 0.00002 0.00000 0.00001 1.88460 A13 1.90977 0.00000 0.00001 -0.00002 -0.00001 1.90976 A14 1.90379 0.00000 -0.00003 0.00001 -0.00002 1.90377 A15 1.85005 0.00000 -0.00002 0.00002 0.00000 1.85005 A16 1.98182 0.00000 0.00001 0.00001 0.00002 1.98184 A17 1.91449 0.00000 0.00001 0.00000 0.00000 1.91450 A18 1.90658 0.00000 -0.00001 -0.00001 -0.00002 1.90656 A19 1.88723 0.00000 -0.00001 0.00000 0.00000 1.88723 A20 1.92211 0.00000 -0.00002 0.00000 -0.00002 1.92209 A21 1.84669 0.00000 0.00002 0.00001 0.00002 1.84671 A22 2.13157 0.00000 0.00002 0.00000 0.00002 2.13159 A23 2.13474 0.00000 0.00000 0.00000 0.00000 2.13475 A24 2.01651 0.00000 -0.00002 0.00000 -0.00002 2.01649 A25 2.65316 0.00000 0.00025 0.00006 0.00032 2.65348 A26 2.57455 0.00001 -0.00009 0.00000 -0.00010 2.57445 A27 2.03502 0.00000 0.00000 -0.00002 -0.00002 2.03500 A28 1.89320 0.00000 0.00000 0.00001 0.00001 1.89321 A29 1.89295 0.00000 0.00001 0.00000 0.00002 1.89297 A30 1.89462 0.00000 0.00005 0.00001 0.00006 1.89468 A31 1.88551 -0.00001 -0.00009 0.00000 -0.00008 1.88542 A32 1.85453 0.00000 0.00002 0.00000 0.00002 1.85455 A33 2.38478 0.00000 0.00007 -0.00002 0.00005 2.38482 A34 1.93153 0.00000 -0.00002 0.00000 -0.00002 1.93151 A35 1.96688 0.00000 -0.00005 0.00002 -0.00003 1.96685 A36 2.38606 -0.00001 -0.00005 0.00000 -0.00005 2.38601 A37 1.92927 0.00000 0.00002 0.00000 0.00001 1.92928 A38 1.96786 0.00000 0.00003 0.00000 0.00004 1.96790 A39 2.74360 0.00000 0.00040 0.00013 0.00053 2.74413 A40 1.85558 0.00000 -0.00001 0.00000 -0.00001 1.85557 A41 1.81068 0.00000 0.00008 0.00005 0.00012 1.81080 A42 1.91386 0.00000 0.00052 0.00003 0.00056 1.91442 A43 1.85386 0.00000 0.00000 -0.00001 -0.00001 1.85385 D1 -0.17690 0.00000 0.00004 0.00002 0.00006 -0.17684 D2 2.96129 0.00000 0.00003 0.00000 0.00003 2.96132 D3 2.96341 0.00000 0.00003 0.00005 0.00008 2.96349 D4 -0.18159 0.00000 0.00002 0.00003 0.00006 -0.18153 D5 -0.02246 0.00000 0.00008 -0.00004 0.00004 -0.02242 D6 -3.13384 0.00000 0.00005 0.00003 0.00008 -3.13376 D7 3.12049 0.00000 0.00009 -0.00007 0.00001 3.12050 D8 0.00911 0.00000 0.00006 0.00000 0.00006 0.00917 D9 -0.02723 0.00000 -0.00006 0.00004 -0.00002 -0.02725 D10 -3.13903 0.00000 -0.00006 0.00000 -0.00006 -3.13909 D11 3.11796 0.00000 -0.00006 0.00006 0.00000 3.11796 D12 0.00615 0.00000 -0.00005 0.00002 -0.00004 0.00612 D13 0.38854 0.00000 -0.00002 -0.00008 -0.00010 0.38844 D14 2.54189 0.00000 0.00001 -0.00011 -0.00009 2.54180 D15 -1.72698 0.00000 0.00000 -0.00010 -0.00010 -1.72708 D16 -2.78097 0.00000 -0.00002 -0.00004 -0.00006 -2.78102 D17 -0.62761 0.00000 0.00001 -0.00006 -0.00006 -0.62767 D18 1.38670 0.00000 0.00000 -0.00006 -0.00006 1.38664 D19 -0.53845 0.00000 0.00012 0.00005 0.00017 -0.53828 D20 1.57513 0.00000 0.00013 0.00005 0.00018 1.57532 D21 -2.69127 0.00000 0.00015 0.00005 0.00020 -2.69107 D22 -2.70024 0.00000 0.00010 0.00008 0.00018 -2.70007 D23 -0.58666 0.00000 0.00010 0.00008 0.00019 -0.58647 D24 1.43013 0.00000 0.00012 0.00008 0.00021 1.43033 D25 1.56631 0.00000 0.00013 0.00006 0.00019 1.56651 D26 -2.60328 0.00000 0.00014 0.00007 0.00021 -2.60308 D27 -0.58650 0.00000 0.00016 0.00007 0.00023 -0.58628 D28 2.55709 0.00000 0.00136 0.00046 0.00181 2.55890 D29 0.39171 0.00000 0.00134 0.00043 0.00178 0.39349 D30 -1.66295 0.00000 0.00136 0.00044 0.00180 -1.66115 D31 0.38314 0.00000 -0.00016 0.00000 -0.00015 0.38298 D32 -2.78676 0.00000 -0.00013 -0.00006 -0.00019 -2.78695 D33 -1.74567 0.00000 -0.00017 0.00000 -0.00017 -1.74584 D34 1.36762 0.00000 -0.00015 -0.00006 -0.00021 1.36741 D35 2.52743 0.00000 -0.00018 0.00000 -0.00018 2.52725 D36 -0.64246 0.00000 -0.00015 -0.00007 -0.00022 -0.64269 D37 0.58051 0.00000 0.00002 0.00010 0.00011 0.58062 D38 -1.60732 0.00000 0.00002 0.00009 0.00011 -1.60721 D39 2.64030 0.00000 0.00003 0.00009 0.00012 2.64042 D40 -0.13709 0.00000 -0.00095 -0.00041 -0.00137 -0.13846 D41 1.83726 0.00000 -0.00070 -0.00039 -0.00109 1.83618 D42 0.51330 0.00000 -0.00300 -0.00139 -0.00439 0.50891 D43 1.59023 0.00000 0.00098 0.00076 0.00175 1.59197 D44 -2.54955 0.00000 0.00103 0.00076 0.00179 -2.54775 D45 -0.54552 0.00000 0.00103 0.00077 0.00181 -0.54372 D46 -2.03652 0.00000 0.00009 -0.00005 0.00004 -2.03648 D47 2.01974 0.00000 0.00005 -0.00003 0.00002 2.01976 D48 -0.00441 0.00000 0.00011 -0.00004 0.00008 -0.00433 D49 -2.23039 0.00000 0.00052 0.00010 0.00062 -2.22978 D50 2.03552 0.00000 -0.00010 0.00004 -0.00006 2.03546 D51 -0.00977 0.00000 0.00047 0.00007 0.00055 -0.00922 D52 -2.02704 0.00000 -0.00015 0.00002 -0.00013 -2.02717 D53 2.02051 0.00000 0.00050 0.00009 0.00059 2.02110 D54 0.00325 0.00000 -0.00012 0.00003 -0.00009 0.00316 D55 -0.00668 0.00000 -0.00005 0.00005 0.00000 -0.00669 D56 3.13764 0.00000 -0.00006 0.00002 -0.00004 3.13761 D57 3.13680 0.00000 0.00000 0.00002 0.00002 3.13681 D58 -0.00206 0.00000 -0.00001 -0.00001 -0.00002 -0.00208 D59 0.00407 0.00000 -0.00007 0.00003 -0.00004 0.00403 D60 -3.13612 0.00000 -0.00003 0.00000 -0.00003 -3.13615 D61 -1.94704 0.00000 -0.00024 -0.00008 -0.00032 -1.94736 D62 -0.00084 0.00000 0.00008 -0.00002 0.00007 -0.00077 D63 1.19659 0.00000 -0.00025 -0.00010 -0.00035 1.19624 D64 -3.14040 0.00000 0.00008 -0.00004 0.00004 -3.14036 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003470 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-4.379804D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076111 0.791268 -0.856869 2 6 0 0.493025 -0.294596 -1.647653 3 6 0 -0.798584 -0.629779 -1.503082 4 6 0 -1.691734 0.058228 -0.511985 5 6 0 -1.199959 1.459098 -0.101860 6 6 0 0.293731 1.601107 -0.126128 7 1 0 2.156858 0.902281 -0.892720 8 1 0 1.151267 -0.802972 -2.348129 9 1 0 -1.258831 -1.432004 -2.073789 10 1 0 -2.722380 0.131696 -0.909723 11 1 0 -1.631027 2.222203 -0.785116 12 1 0 0.696345 2.419806 0.465165 13 1 0 -1.591402 1.703183 0.910779 14 1 0 -1.758196 -0.587630 0.399780 15 6 0 -2.204203 -0.343255 2.985013 16 6 0 -0.638525 0.435259 4.461433 17 6 0 -1.249088 1.510960 3.932077 18 1 0 -3.171434 -0.714935 3.345096 19 1 0 0.139475 0.254421 5.171502 20 1 0 -1.180639 2.571860 4.033370 21 1 0 -1.896397 -0.663482 1.969507 22 8 0 -1.172823 -0.747866 3.931339 23 8 0 -2.231614 1.115654 3.009588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464387 0.000000 3 C 2.439559 1.342201 0.000000 4 C 2.883966 2.487449 1.501114 0.000000 5 C 2.489283 2.886367 2.547141 1.540286 0.000000 6 C 1.342363 2.438943 2.840071 2.543901 1.500622 7 H 1.087025 2.184211 3.384433 3.958414 3.493382 8 H 2.184286 1.087380 2.132140 3.492241 3.961180 9 H 3.446126 2.131734 1.086784 2.201688 3.500063 10 H 3.855692 3.326424 2.152420 1.107170 2.175409 11 H 3.062895 3.404387 3.056507 2.181988 1.111300 12 H 2.131697 3.445768 3.925402 3.497827 2.200101 13 H 3.327431 3.857659 3.449347 2.177200 1.112764 14 H 3.393203 3.057099 2.131552 1.119315 2.179993 15 C 5.177612 5.360878 4.711779 3.557079 3.712920 16 C 5.599201 6.255720 6.060970 5.097674 4.710318 17 C 5.372012 6.117874 5.858896 4.696387 4.034569 18 H 6.161720 6.207454 5.398379 4.202900 4.527101 19 H 6.124275 6.850350 6.797928 5.974432 5.572583 20 H 5.672554 6.579647 6.406931 5.219178 4.282376 21 H 4.352069 4.350778 3.642143 2.592403 3.046463 22 O 5.509408 5.840005 5.448571 4.545567 4.597621 23 O 5.098605 5.576950 5.046217 3.716329 3.295964 6 7 8 9 10 6 C 0.000000 7 H 2.132430 0.000000 8 H 3.384117 2.457095 0.000000 9 H 3.924741 4.302411 2.505897 0.000000 10 H 3.445303 4.939742 4.236480 2.437660 0.000000 11 H 2.127139 4.012711 4.397255 3.892613 2.361524 12 H 1.087196 2.505959 4.302078 5.010533 4.337447 13 H 2.153909 4.235977 4.942016 4.341388 2.657613 14 H 3.045908 4.383838 4.007787 2.660992 1.778167 15 C 4.438403 5.967162 6.317668 5.260284 3.957658 16 C 4.824315 6.057988 7.148895 6.824996 5.769221 17 C 4.342516 5.937139 7.110342 6.688165 5.245567 18 H 5.424096 6.997511 7.148867 5.791075 4.361412 19 H 5.468294 6.423732 7.660721 7.569249 6.722095 20 H 4.518579 6.180028 7.586225 7.303043 5.724118 21 H 3.783743 5.203156 5.286747 4.164776 3.099116 22 O 4.912382 6.089442 6.695980 6.044585 5.158549 23 O 4.055337 5.876412 6.620434 5.768674 4.070629 11 12 13 14 15 11 H 0.000000 12 H 2.649323 0.000000 13 H 1.773982 2.438423 0.000000 14 H 3.052100 3.882489 2.353034 0.000000 15 C 4.596083 4.732581 2.977564 2.634781 0.000000 16 C 5.630675 4.657301 3.888798 4.335549 2.288503 17 C 4.785776 4.078013 3.046698 4.140095 2.290696 18 H 5.297007 5.751549 3.777525 3.269301 1.096969 19 H 6.518293 5.210432 4.821681 5.203800 3.260487 20 H 4.852105 4.034635 3.267094 4.849632 3.262611 21 H 3.998193 4.300235 2.610562 1.577623 1.108396 22 O 5.592514 5.053938 3.912369 3.583328 1.457047 23 O 3.998117 4.092413 2.271578 3.152206 1.459374 16 17 18 19 20 16 C 0.000000 17 C 1.345413 0.000000 18 H 2.997462 2.999094 0.000000 19 H 1.068731 2.245701 3.903527 0.000000 20 H 2.245482 1.067921 3.903845 2.899753 0.000000 21 H 2.999861 2.999814 1.876329 3.903856 3.903752 22 O 1.402234 2.260113 2.083077 2.065118 3.321303 23 O 2.260248 1.404496 2.084918 3.322297 2.067175 21 22 23 21 H 0.000000 22 O 2.092717 0.000000 23 O 2.087933 2.333103 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.567788 -1.269849 -0.605982 2 6 0 3.204397 0.021310 -0.874431 3 6 0 2.733669 1.146513 -0.314218 4 6 0 1.525585 1.145135 0.576778 5 6 0 1.224174 -0.225804 1.210939 6 6 0 1.636881 -1.386554 0.354086 7 1 0 2.883832 -2.112033 -1.216282 8 1 0 4.065887 0.017899 -1.537919 9 1 0 3.183203 2.119101 -0.496126 10 1 0 1.636262 1.903872 1.375461 11 1 0 1.750591 -0.311280 2.185909 12 1 0 1.151919 -2.332672 0.581391 13 1 0 0.138430 -0.290310 1.445972 14 1 0 0.644972 1.466966 -0.034623 15 6 0 -1.971840 1.162024 -0.071715 16 6 0 -3.003554 -0.746653 -0.799566 17 6 0 -2.680634 -0.942099 0.491814 18 1 0 -2.564186 2.041415 0.209597 19 1 0 -3.479215 -1.307508 -1.575049 20 1 0 -2.786988 -1.725578 1.209661 21 1 0 -0.903415 1.338328 -0.308203 22 8 0 -2.603094 0.528973 -1.222259 23 8 0 -2.039417 0.191984 1.016508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161799 0.5250770 0.5050347 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1728101255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000022 -0.000046 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589871185563E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 0.9984 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 -0.000002063 -0.000000763 0.000000134 2 6 0.000000803 0.000000443 -0.000000481 3 6 -0.000001201 0.000000829 -0.000001863 4 6 0.000000962 -0.000007006 0.000002494 5 6 -0.000001846 0.000003188 0.000003894 6 6 0.000002621 0.000002427 -0.000000926 7 1 0.000000574 0.000000020 0.000000213 8 1 0.000000019 -0.000000181 -0.000000061 9 1 0.000000823 -0.000000694 0.000000630 10 1 -0.000000962 0.000000717 -0.000001293 11 1 0.000001435 -0.000001261 -0.000000966 12 1 -0.000000644 -0.000001491 0.000000008 13 1 -0.000001886 0.000001853 -0.000000360 14 1 -0.000000288 0.000006336 -0.000001157 15 6 0.000006827 -0.000001926 0.000008012 16 6 0.000003689 -0.000004508 -0.000001483 17 6 -0.000006054 0.000000390 0.000000699 18 1 -0.000000814 -0.000001321 -0.000002416 19 1 -0.000001214 0.000002105 0.000001507 20 1 0.000003305 0.000000136 -0.000000783 21 1 -0.000002703 -0.000003454 -0.000000106 22 8 -0.000004639 0.000004389 -0.000002929 23 8 0.000003255 -0.000000228 -0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008012 RMS 0.000002621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004936 RMS 0.000001063 Search for a local minimum. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -8.78D-09 DEPred=-4.38D-09 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.69D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00018 0.00031 0.00100 0.00542 Eigenvalues --- 0.00707 0.01028 0.01413 0.01691 0.01940 Eigenvalues --- 0.02080 0.02122 0.02299 0.02323 0.02620 Eigenvalues --- 0.02905 0.03309 0.04031 0.04274 0.04594 Eigenvalues --- 0.05173 0.05880 0.06237 0.07260 0.07381 Eigenvalues --- 0.07765 0.08277 0.09225 0.10481 0.12999 Eigenvalues --- 0.15264 0.15815 0.15998 0.16003 0.16047 Eigenvalues --- 0.16703 0.18050 0.20350 0.21439 0.22077 Eigenvalues --- 0.26933 0.29461 0.30646 0.31741 0.33024 Eigenvalues --- 0.33333 0.33754 0.34091 0.34374 0.34632 Eigenvalues --- 0.34967 0.35111 0.35190 0.35285 0.36144 Eigenvalues --- 0.36795 0.38381 0.39485 0.40695 0.47123 Eigenvalues --- 0.54469 0.57725 0.63164 Eigenvalue 1 is 6.67D-05 Eigenvector: D42 D43 D44 D45 D28 1 -0.61355 0.32594 0.32499 0.32493 0.28055 D30 D29 D38 D39 D37 1 0.27978 0.27916 -0.13792 -0.13773 -0.13695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.13961911D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.37619 -0.32964 -0.32479 0.34241 -0.06417 Iteration 1 RMS(Cart)= 0.00028882 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 0.00000 0.00000 0.00000 0.00000 2.76729 R2 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R3 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R4 2.53639 0.00000 0.00000 0.00000 0.00000 2.53639 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.83669 0.00000 0.00000 0.00000 0.00000 2.83669 R7 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.91072 0.00000 0.00000 0.00001 0.00001 2.91073 R9 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 R10 2.11520 0.00000 -0.00001 0.00000 -0.00002 2.11518 R11 2.83576 0.00000 0.00000 0.00000 0.00000 2.83576 R12 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 R13 2.10282 0.00000 0.00001 0.00000 0.00001 2.10282 R14 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R15 4.29266 0.00000 -0.00019 -0.00009 -0.00027 4.29239 R16 2.98128 0.00000 0.00003 -0.00005 -0.00002 2.98125 R17 2.07297 0.00000 0.00001 0.00000 0.00000 2.07297 R18 2.09457 0.00000 0.00000 0.00000 -0.00001 2.09456 R19 2.75342 0.00000 -0.00003 0.00000 -0.00003 2.75339 R20 2.75782 0.00000 0.00001 0.00000 0.00001 2.75783 R21 2.54246 0.00000 0.00000 0.00000 0.00000 2.54247 R22 2.01961 0.00000 0.00000 0.00000 0.00000 2.01961 R23 2.64984 0.00000 0.00002 -0.00001 0.00001 2.64985 R24 2.01808 0.00000 0.00000 0.00000 0.00000 2.01808 R25 2.65411 0.00000 -0.00001 0.00000 -0.00001 2.65410 A1 2.10510 0.00000 0.00000 0.00000 0.00001 2.10511 A2 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 A3 2.13627 0.00000 0.00000 0.00000 0.00000 2.13626 A4 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A5 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 A6 2.13550 0.00000 0.00000 0.00000 0.00000 2.13550 A7 2.12848 0.00000 0.00001 0.00000 0.00001 2.12849 A8 2.13567 0.00000 -0.00001 0.00000 -0.00001 2.13566 A9 2.01868 0.00000 0.00000 0.00000 0.00000 2.01869 A10 1.98524 0.00000 0.00002 0.00000 0.00002 1.98526 A11 1.92527 0.00000 -0.00001 -0.00001 -0.00002 1.92526 A12 1.88460 0.00000 0.00000 0.00000 0.00000 1.88461 A13 1.90976 0.00000 -0.00001 0.00000 -0.00001 1.90975 A14 1.90377 0.00000 0.00000 -0.00001 0.00000 1.90376 A15 1.85005 0.00000 0.00000 0.00001 0.00001 1.85006 A16 1.98184 0.00000 0.00002 0.00000 0.00001 1.98185 A17 1.91450 0.00000 -0.00001 0.00000 -0.00001 1.91449 A18 1.90656 0.00000 0.00000 0.00000 0.00000 1.90656 A19 1.88723 0.00000 0.00000 -0.00001 -0.00001 1.88722 A20 1.92209 0.00000 -0.00001 0.00001 -0.00001 1.92208 A21 1.84671 0.00000 0.00001 0.00000 0.00002 1.84673 A22 2.13159 0.00000 0.00001 0.00000 0.00001 2.13160 A23 2.13475 0.00000 0.00000 0.00000 0.00000 2.13475 A24 2.01649 0.00000 -0.00001 0.00000 -0.00001 2.01648 A25 2.65348 0.00000 0.00010 -0.00003 0.00008 2.65355 A26 2.57445 0.00000 0.00000 0.00003 0.00004 2.57449 A27 2.03500 0.00000 -0.00003 0.00000 -0.00002 2.03498 A28 1.89321 0.00000 0.00001 0.00001 0.00002 1.89323 A29 1.89297 0.00000 0.00001 0.00000 0.00001 1.89298 A30 1.89468 0.00000 0.00003 0.00000 0.00003 1.89471 A31 1.88542 0.00000 -0.00003 -0.00001 -0.00004 1.88538 A32 1.85455 0.00000 0.00001 0.00000 0.00001 1.85456 A33 2.38482 0.00000 0.00001 -0.00001 0.00000 2.38482 A34 1.93151 0.00000 -0.00001 0.00000 -0.00001 1.93150 A35 1.96685 0.00000 0.00000 0.00001 0.00001 1.96686 A36 2.38601 0.00000 -0.00003 0.00000 -0.00003 2.38598 A37 1.92928 0.00000 0.00001 0.00000 0.00001 1.92929 A38 1.96790 0.00000 0.00002 0.00000 0.00002 1.96792 A39 2.74413 0.00000 0.00013 -0.00001 0.00013 2.74425 A40 1.85557 0.00000 0.00000 0.00000 0.00000 1.85558 A41 1.81080 0.00000 0.00005 0.00004 0.00009 1.81089 A42 1.91442 0.00000 0.00017 0.00000 0.00017 1.91459 A43 1.85385 0.00000 -0.00001 0.00000 -0.00001 1.85384 D1 -0.17684 0.00000 0.00003 -0.00001 0.00003 -0.17681 D2 2.96132 0.00000 0.00003 0.00001 0.00004 2.96137 D3 2.96349 0.00000 0.00004 -0.00002 0.00002 2.96351 D4 -0.18153 0.00000 0.00004 0.00000 0.00003 -0.18150 D5 -0.02242 0.00000 0.00002 0.00000 0.00002 -0.02241 D6 -3.13376 0.00000 0.00003 -0.00003 -0.00001 -3.13377 D7 3.12050 0.00000 0.00001 0.00001 0.00003 3.12053 D8 0.00917 0.00000 0.00002 -0.00002 0.00000 0.00917 D9 -0.02725 0.00000 0.00000 0.00001 0.00000 -0.02725 D10 -3.13909 0.00000 -0.00001 0.00004 0.00002 -3.13907 D11 3.11796 0.00000 0.00000 -0.00001 -0.00001 3.11795 D12 0.00612 0.00000 -0.00001 0.00002 0.00001 0.00612 D13 0.38844 0.00000 -0.00007 0.00000 -0.00007 0.38837 D14 2.54180 0.00000 -0.00008 -0.00001 -0.00009 2.54171 D15 -1.72708 0.00000 -0.00009 0.00001 -0.00008 -1.72716 D16 -2.78102 0.00000 -0.00006 -0.00003 -0.00009 -2.78112 D17 -0.62767 0.00000 -0.00007 -0.00004 -0.00011 -0.62778 D18 1.38664 0.00000 -0.00008 -0.00002 -0.00010 1.38654 D19 -0.53828 0.00000 0.00011 -0.00001 0.00011 -0.53818 D20 1.57532 0.00000 0.00011 -0.00002 0.00010 1.57541 D21 -2.69107 0.00000 0.00012 -0.00001 0.00011 -2.69096 D22 -2.70007 0.00000 0.00012 0.00000 0.00012 -2.69994 D23 -0.58647 0.00000 0.00012 -0.00001 0.00011 -0.58635 D24 1.43033 0.00000 0.00013 0.00000 0.00013 1.43046 D25 1.56651 0.00000 0.00013 -0.00001 0.00012 1.56663 D26 -2.60308 0.00000 0.00013 -0.00002 0.00011 -2.60297 D27 -0.58628 0.00000 0.00014 -0.00001 0.00013 -0.58615 D28 2.55890 0.00000 0.00052 0.00005 0.00057 2.55948 D29 0.39349 0.00000 0.00050 0.00005 0.00055 0.39404 D30 -1.66115 0.00000 0.00051 0.00005 0.00056 -1.66059 D31 0.38298 0.00000 -0.00009 0.00001 -0.00008 0.38290 D32 -2.78695 0.00000 -0.00010 0.00004 -0.00006 -2.78701 D33 -1.74584 0.00000 -0.00009 0.00001 -0.00008 -1.74591 D34 1.36741 0.00000 -0.00009 0.00004 -0.00005 1.36736 D35 2.52725 0.00000 -0.00009 0.00001 -0.00009 2.52716 D36 -0.64269 0.00000 -0.00010 0.00004 -0.00006 -0.64275 D37 0.58062 0.00000 -0.00012 0.00008 -0.00003 0.58059 D38 -1.60721 0.00000 -0.00012 0.00008 -0.00004 -1.60725 D39 2.64042 0.00000 -0.00012 0.00008 -0.00004 2.64038 D40 -0.13846 0.00000 -0.00030 -0.00013 -0.00043 -0.13888 D41 1.83618 0.00000 -0.00021 -0.00011 -0.00032 1.83586 D42 0.50891 0.00000 -0.00127 -0.00022 -0.00149 0.50742 D43 1.59197 0.00000 0.00047 0.00013 0.00061 1.59258 D44 -2.54775 0.00000 0.00049 0.00015 0.00064 -2.54711 D45 -0.54372 0.00000 0.00050 0.00014 0.00064 -0.54307 D46 -2.03648 0.00000 -0.00002 0.00000 -0.00002 -2.03650 D47 2.01976 0.00000 -0.00001 -0.00001 -0.00002 2.01974 D48 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D49 -2.22978 0.00000 0.00022 0.00003 0.00025 -2.22953 D50 2.03546 0.00000 0.00001 0.00001 0.00002 2.03549 D51 -0.00922 0.00000 0.00018 0.00002 0.00020 -0.00902 D52 -2.02717 0.00000 -0.00003 0.00001 -0.00003 -2.02719 D53 2.02110 0.00000 0.00020 0.00002 0.00022 2.02132 D54 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D55 -0.00669 0.00000 0.00004 0.00004 0.00007 -0.00661 D56 3.13761 0.00000 0.00001 0.00002 0.00002 3.13763 D57 3.13681 0.00000 0.00002 0.00002 0.00004 3.13685 D58 -0.00208 0.00000 -0.00001 0.00000 -0.00001 -0.00209 D59 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D60 -3.13615 0.00000 -0.00001 -0.00001 -0.00002 -3.13616 D61 -1.94736 0.00000 -0.00012 -0.00005 -0.00017 -1.94752 D62 -0.00077 0.00000 0.00001 0.00000 0.00001 -0.00076 D63 1.19624 0.00000 -0.00014 -0.00006 -0.00020 1.19604 D64 -3.14036 0.00000 -0.00001 -0.00002 -0.00003 -3.14038 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.283335D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4644 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3424 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5011 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5403 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1072 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1193 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5006 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1113 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1128 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! R15 R(13,23) 2.2716 -DE/DX = 0.0 ! ! R16 R(14,21) 1.5776 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1084 -DE/DX = 0.0 ! ! R19 R(15,22) 1.457 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4594 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3454 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0687 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4022 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0679 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9875 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6757 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.969 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.355 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.953 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3647 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6621 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.7458 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3099 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9798 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4212 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.0777 -DE/DX = 0.0 ! ! A15 A(10,4,14) 106.0002 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5508 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.6925 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.2378 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.1303 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.1275 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8089 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.131 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3121 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.5361 -DE/DX = 0.0 ! ! A25 A(5,13,23) 152.033 -DE/DX = 0.0 ! ! A26 A(4,14,21) 147.5053 -DE/DX = 0.0 ! ! A27 A(18,15,21) 116.5971 -DE/DX = 0.0 ! ! A28 A(18,15,22) 108.4729 -DE/DX = 0.0 ! ! A29 A(18,15,23) 108.4591 -DE/DX = 0.0 ! ! A30 A(21,15,22) 108.5571 -DE/DX = 0.0 ! ! A31 A(21,15,23) 108.0268 -DE/DX = 0.0 ! ! A32 A(22,15,23) 106.258 -DE/DX = 0.0 ! ! A33 A(17,16,19) 136.6403 -DE/DX = 0.0 ! ! A34 A(17,16,22) 110.6675 -DE/DX = 0.0 ! ! A35 A(19,16,22) 112.6922 -DE/DX = 0.0 ! ! A36 A(16,17,20) 136.708 -DE/DX = 0.0 ! ! A37 A(16,17,23) 110.5397 -DE/DX = 0.0 ! ! A38 A(20,17,23) 112.7521 -DE/DX = 0.0 ! ! A39 A(14,21,15) 157.2269 -DE/DX = 0.0 ! ! A40 A(15,22,16) 106.3165 -DE/DX = 0.0 ! ! A41 A(13,23,15) 103.7514 -DE/DX = 0.0 ! ! A42 A(13,23,17) 109.688 -DE/DX = 0.0 ! ! A43 A(15,23,17) 106.2177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.1323 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.6713 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7954 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.401 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2848 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5511 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.7915 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.5252 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5612 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.8568 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.646 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.3504 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 22.2561 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 145.6344 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.9542 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -159.341 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.9627 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 79.4487 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -30.8413 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 90.259 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -154.1868 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -154.7025 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -33.6022 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 81.9521 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 89.7543 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -149.1454 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -33.5912 -DE/DX = 0.0 ! ! D28 D(3,4,14,21) 146.6143 -DE/DX = 0.0 ! ! D29 D(5,4,14,21) 22.5451 -DE/DX = 0.0 ! ! D30 D(10,4,14,21) -95.1771 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 21.9433 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -159.6805 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -100.0292 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 78.347 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 144.8006 -DE/DX = 0.0 ! ! D36 D(13,5,6,12) -36.8232 -DE/DX = 0.0 ! ! D37 D(4,5,13,23) 33.2672 -DE/DX = 0.0 ! ! D38 D(6,5,13,23) -92.0861 -DE/DX = 0.0 ! ! D39 D(11,5,13,23) 151.2847 -DE/DX = 0.0 ! ! D40 D(5,13,23,15) -7.9329 -DE/DX = 0.0 ! ! D41 D(5,13,23,17) 105.2052 -DE/DX = 0.0 ! ! D42 D(4,14,21,15) 29.1585 -DE/DX = 0.0 ! ! D43 D(18,15,21,14) 91.2132 -DE/DX = 0.0 ! ! D44 D(22,15,21,14) -145.9754 -DE/DX = 0.0 ! ! D45 D(23,15,21,14) -31.1527 -DE/DX = 0.0 ! ! D46 D(18,15,22,16) -116.6815 -DE/DX = 0.0 ! ! D47 D(21,15,22,16) 115.7239 -DE/DX = 0.0 ! ! D48 D(23,15,22,16) -0.2481 -DE/DX = 0.0 ! ! D49 D(18,15,23,13) -127.7568 -DE/DX = 0.0 ! ! D50 D(18,15,23,17) 116.6236 -DE/DX = 0.0 ! ! D51 D(21,15,23,13) -0.5284 -DE/DX = 0.0 ! ! D52 D(21,15,23,17) -116.148 -DE/DX = 0.0 ! ! D53 D(22,15,23,13) 115.8006 -DE/DX = 0.0 ! ! D54 D(22,15,23,17) 0.1809 -DE/DX = 0.0 ! ! D55 D(19,16,17,20) -0.3831 -DE/DX = 0.0 ! ! D56 D(19,16,17,23) 179.7717 -DE/DX = 0.0 ! ! D57 D(22,16,17,20) 179.726 -DE/DX = 0.0 ! ! D58 D(22,16,17,23) -0.1192 -DE/DX = 0.0 ! ! D59 D(17,16,22,15) 0.2309 -DE/DX = 0.0 ! ! D60 D(19,16,22,15) -179.6879 -DE/DX = 0.0 ! ! D61 D(16,17,23,13) -111.5754 -DE/DX = 0.0 ! ! D62 D(16,17,23,15) -0.0443 -DE/DX = 0.0 ! ! D63 D(20,17,23,13) 68.5397 -DE/DX = 0.0 ! ! D64 D(20,17,23,15) -179.9292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076111 0.791268 -0.856869 2 6 0 0.493025 -0.294596 -1.647653 3 6 0 -0.798584 -0.629779 -1.503082 4 6 0 -1.691734 0.058228 -0.511985 5 6 0 -1.199959 1.459098 -0.101860 6 6 0 0.293731 1.601107 -0.126128 7 1 0 2.156858 0.902281 -0.892720 8 1 0 1.151267 -0.802972 -2.348129 9 1 0 -1.258831 -1.432004 -2.073789 10 1 0 -2.722380 0.131696 -0.909723 11 1 0 -1.631027 2.222203 -0.785116 12 1 0 0.696345 2.419806 0.465165 13 1 0 -1.591402 1.703183 0.910779 14 1 0 -1.758196 -0.587630 0.399780 15 6 0 -2.204203 -0.343255 2.985013 16 6 0 -0.638525 0.435259 4.461433 17 6 0 -1.249088 1.510960 3.932077 18 1 0 -3.171434 -0.714935 3.345096 19 1 0 0.139475 0.254421 5.171502 20 1 0 -1.180639 2.571860 4.033370 21 1 0 -1.896397 -0.663482 1.969507 22 8 0 -1.172823 -0.747866 3.931339 23 8 0 -2.231614 1.115654 3.009588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464387 0.000000 3 C 2.439559 1.342201 0.000000 4 C 2.883966 2.487449 1.501114 0.000000 5 C 2.489283 2.886367 2.547141 1.540286 0.000000 6 C 1.342363 2.438943 2.840071 2.543901 1.500622 7 H 1.087025 2.184211 3.384433 3.958414 3.493382 8 H 2.184286 1.087380 2.132140 3.492241 3.961180 9 H 3.446126 2.131734 1.086784 2.201688 3.500063 10 H 3.855692 3.326424 2.152420 1.107170 2.175409 11 H 3.062895 3.404387 3.056507 2.181988 1.111300 12 H 2.131697 3.445768 3.925402 3.497827 2.200101 13 H 3.327431 3.857659 3.449347 2.177200 1.112764 14 H 3.393203 3.057099 2.131552 1.119315 2.179993 15 C 5.177612 5.360878 4.711779 3.557079 3.712920 16 C 5.599201 6.255720 6.060970 5.097674 4.710318 17 C 5.372012 6.117874 5.858896 4.696387 4.034569 18 H 6.161720 6.207454 5.398379 4.202900 4.527101 19 H 6.124275 6.850350 6.797928 5.974432 5.572583 20 H 5.672554 6.579647 6.406931 5.219178 4.282376 21 H 4.352069 4.350778 3.642143 2.592403 3.046463 22 O 5.509408 5.840005 5.448571 4.545567 4.597621 23 O 5.098605 5.576950 5.046217 3.716329 3.295964 6 7 8 9 10 6 C 0.000000 7 H 2.132430 0.000000 8 H 3.384117 2.457095 0.000000 9 H 3.924741 4.302411 2.505897 0.000000 10 H 3.445303 4.939742 4.236480 2.437660 0.000000 11 H 2.127139 4.012711 4.397255 3.892613 2.361524 12 H 1.087196 2.505959 4.302078 5.010533 4.337447 13 H 2.153909 4.235977 4.942016 4.341388 2.657613 14 H 3.045908 4.383838 4.007787 2.660992 1.778167 15 C 4.438403 5.967162 6.317668 5.260284 3.957658 16 C 4.824315 6.057988 7.148895 6.824996 5.769221 17 C 4.342516 5.937139 7.110342 6.688165 5.245567 18 H 5.424096 6.997511 7.148867 5.791075 4.361412 19 H 5.468294 6.423732 7.660721 7.569249 6.722095 20 H 4.518579 6.180028 7.586225 7.303043 5.724118 21 H 3.783743 5.203156 5.286747 4.164776 3.099116 22 O 4.912382 6.089442 6.695980 6.044585 5.158549 23 O 4.055337 5.876412 6.620434 5.768674 4.070629 11 12 13 14 15 11 H 0.000000 12 H 2.649323 0.000000 13 H 1.773982 2.438423 0.000000 14 H 3.052100 3.882489 2.353034 0.000000 15 C 4.596083 4.732581 2.977564 2.634781 0.000000 16 C 5.630675 4.657301 3.888798 4.335549 2.288503 17 C 4.785776 4.078013 3.046698 4.140095 2.290696 18 H 5.297007 5.751549 3.777525 3.269301 1.096969 19 H 6.518293 5.210432 4.821681 5.203800 3.260487 20 H 4.852105 4.034635 3.267094 4.849632 3.262611 21 H 3.998193 4.300235 2.610562 1.577623 1.108396 22 O 5.592514 5.053938 3.912369 3.583328 1.457047 23 O 3.998117 4.092413 2.271578 3.152206 1.459374 16 17 18 19 20 16 C 0.000000 17 C 1.345413 0.000000 18 H 2.997462 2.999094 0.000000 19 H 1.068731 2.245701 3.903527 0.000000 20 H 2.245482 1.067921 3.903845 2.899753 0.000000 21 H 2.999861 2.999814 1.876329 3.903856 3.903752 22 O 1.402234 2.260113 2.083077 2.065118 3.321303 23 O 2.260248 1.404496 2.084918 3.322297 2.067175 21 22 23 21 H 0.000000 22 O 2.092717 0.000000 23 O 2.087933 2.333103 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.567788 -1.269849 -0.605982 2 6 0 3.204397 0.021310 -0.874431 3 6 0 2.733669 1.146513 -0.314218 4 6 0 1.525585 1.145135 0.576778 5 6 0 1.224174 -0.225804 1.210939 6 6 0 1.636881 -1.386554 0.354086 7 1 0 2.883832 -2.112033 -1.216282 8 1 0 4.065887 0.017899 -1.537919 9 1 0 3.183203 2.119101 -0.496126 10 1 0 1.636262 1.903872 1.375461 11 1 0 1.750591 -0.311280 2.185909 12 1 0 1.151919 -2.332672 0.581391 13 1 0 0.138430 -0.290310 1.445972 14 1 0 0.644972 1.466966 -0.034623 15 6 0 -1.971840 1.162024 -0.071715 16 6 0 -3.003554 -0.746653 -0.799566 17 6 0 -2.680634 -0.942099 0.491814 18 1 0 -2.564186 2.041415 0.209597 19 1 0 -3.479215 -1.307508 -1.575049 20 1 0 -2.786988 -1.725578 1.209661 21 1 0 -0.903415 1.338328 -0.308203 22 8 0 -2.603094 0.528973 -1.222259 23 8 0 -2.039417 0.191984 1.016508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161799 0.5250770 0.5050347 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18548 -1.07689 -1.07352 -0.98451 -0.95066 Alpha occ. eigenvalues -- -0.94642 -0.88935 -0.81820 -0.79513 -0.75829 Alpha occ. eigenvalues -- -0.66607 -0.64596 -0.62925 -0.60355 -0.58449 Alpha occ. eigenvalues -- -0.58194 -0.55330 -0.53123 -0.51280 -0.50982 Alpha occ. eigenvalues -- -0.49876 -0.48500 -0.47975 -0.46534 -0.45458 Alpha occ. eigenvalues -- -0.42723 -0.41275 -0.41050 -0.32741 -0.32094 Alpha virt. eigenvalues -- 0.02197 0.02300 0.04607 0.06788 0.08075 Alpha virt. eigenvalues -- 0.09633 0.14765 0.14861 0.15517 0.16138 Alpha virt. eigenvalues -- 0.16173 0.17191 0.17756 0.18214 0.19754 Alpha virt. eigenvalues -- 0.19911 0.20524 0.21232 0.21452 0.22228 Alpha virt. eigenvalues -- 0.22588 0.23119 0.23385 0.23773 0.24238 Alpha virt. eigenvalues -- 0.24378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141389 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.248282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.117662 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858092 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865518 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869207 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.809569 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.019097 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.033923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867392 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.810580 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.811226 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859738 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.389197 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.400755 Mulliken charges: 1 1 C -0.177897 2 C -0.156056 3 C -0.141389 4 C -0.248282 5 C -0.271247 6 C -0.117662 7 H 0.141908 8 H 0.140424 9 H 0.134211 10 H 0.134482 11 H 0.144701 12 H 0.132591 13 H 0.154901 14 H 0.130793 15 C 0.190431 16 C -0.019097 17 C -0.033923 18 H 0.132608 19 H 0.189420 20 H 0.188774 21 H 0.140262 22 O -0.389197 23 O -0.400755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035990 2 C -0.015632 3 C -0.007178 4 C 0.016993 5 C 0.028355 6 C 0.014929 15 C 0.463300 16 C 0.170323 17 C 0.154851 22 O -0.389197 23 O -0.400755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6779 Y= -0.1579 Z= 0.4603 Tot= 0.8345 N-N= 3.471728101255D+02 E-N=-6.184448074912D+02 KE=-3.686053812705D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|MMN115|18-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex 2 re actants opt pm6||0,1|C,1.0761112319,0.7912675998,-0.8568692585|C,0.493 025467,-0.2945960954,-1.6476532812|C,-0.7985842531,-0.6297789566,-1.50 30817766|C,-1.6917337572,0.0582281274,-0.5119848948|C,-1.1999586894,1. 4590978909,-0.1018603093|C,0.29373139,1.6011065321,-0.1261284507|H,2.1 568578383,0.9022807382,-0.8927195515|H,1.1512671536,-0.8029717863,-2.3 481290048|H,-1.2588310767,-1.432004162,-2.0737891962|H,-2.7223801178,0 .1316962452,-0.9097226443|H,-1.6310272129,2.2222030113,-0.7851162308|H ,0.6963451034,2.4198057226,0.4651652849|H,-1.591402119,1.7031833254,0. 9107786168|H,-1.7581963406,-0.5876302752,0.3997801448|C,-2.2042029558, -0.3432551268,2.9850134095|C,-0.6385254962,0.4352592494,4.4614325921|C ,-1.2490884077,1.5109600531,3.9320766098|H,-3.1714335838,-0.714934739, 3.3450960851|H,0.1394752502,0.2544212332,5.1715017005|H,-1.1806390025, 2.5718602472,4.0333701692|H,-1.8963971618,-0.6634816812,1.9695071826|O ,-1.172823283,-0.7478660697,3.9313386066|O,-2.231614257,1.1156544564,3 .0095884267||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0589871|RMSD=5.1 95e-009|RMSF=2.621e-006|Dipole=-0.1428377,0.1821274,0.2328343|PG=C01 [ X(C9H12O2)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 9 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 12:41:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" ---------------------- ex 2 reactants opt pm6 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0761112319,0.7912675998,-0.8568692585 C,0,0.493025467,-0.2945960954,-1.6476532812 C,0,-0.7985842531,-0.6297789566,-1.5030817766 C,0,-1.6917337572,0.0582281274,-0.5119848948 C,0,-1.1999586894,1.4590978909,-0.1018603093 C,0,0.29373139,1.6011065321,-0.1261284507 H,0,2.1568578383,0.9022807382,-0.8927195515 H,0,1.1512671536,-0.8029717863,-2.3481290048 H,0,-1.2588310767,-1.432004162,-2.0737891962 H,0,-2.7223801178,0.1316962452,-0.9097226443 H,0,-1.6310272129,2.2222030113,-0.7851162308 H,0,0.6963451034,2.4198057226,0.4651652849 H,0,-1.591402119,1.7031833254,0.9107786168 H,0,-1.7581963406,-0.5876302752,0.3997801448 C,0,-2.2042029558,-0.3432551268,2.9850134095 C,0,-0.6385254962,0.4352592494,4.4614325921 C,0,-1.2490884077,1.5109600531,3.9320766098 H,0,-3.1714335838,-0.714934739,3.3450960851 H,0,0.1394752502,0.2544212332,5.1715017005 H,0,-1.1806390025,2.5718602472,4.0333701692 H,0,-1.8963971618,-0.6634816812,1.9695071826 O,0,-1.172823283,-0.7478660697,3.9313386066 O,0,-2.231614257,1.1156544564,3.0095884267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4644 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3424 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3422 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0874 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5011 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5403 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1193 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5006 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1128 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(13,23) 2.2716 calculate D2E/DX2 analytically ! ! R16 R(14,21) 1.5776 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1084 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.457 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4594 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3454 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0687 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4022 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0679 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9875 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6757 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.969 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.355 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.953 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.3647 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6621 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.7458 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3099 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9798 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4212 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.0777 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 106.0002 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5508 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.6925 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.2378 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.1303 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.1275 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8089 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.131 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3121 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.5361 calculate D2E/DX2 analytically ! ! A25 A(5,13,23) 152.033 calculate D2E/DX2 analytically ! ! A26 A(4,14,21) 147.5053 calculate D2E/DX2 analytically ! ! A27 A(18,15,21) 116.5971 calculate D2E/DX2 analytically ! ! A28 A(18,15,22) 108.4729 calculate D2E/DX2 analytically ! ! A29 A(18,15,23) 108.4591 calculate D2E/DX2 analytically ! ! A30 A(21,15,22) 108.5571 calculate D2E/DX2 analytically ! ! A31 A(21,15,23) 108.0268 calculate D2E/DX2 analytically ! ! A32 A(22,15,23) 106.258 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 136.6403 calculate D2E/DX2 analytically ! ! A34 A(17,16,22) 110.6675 calculate D2E/DX2 analytically ! ! A35 A(19,16,22) 112.6922 calculate D2E/DX2 analytically ! ! A36 A(16,17,20) 136.708 calculate D2E/DX2 analytically ! ! A37 A(16,17,23) 110.5397 calculate D2E/DX2 analytically ! ! A38 A(20,17,23) 112.7521 calculate D2E/DX2 analytically ! ! A39 A(14,21,15) 157.2269 calculate D2E/DX2 analytically ! ! A40 A(15,22,16) 106.3165 calculate D2E/DX2 analytically ! ! A41 A(13,23,15) 103.7514 calculate D2E/DX2 analytically ! ! A42 A(13,23,17) 109.688 calculate D2E/DX2 analytically ! ! A43 A(15,23,17) 106.2177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.1323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.6713 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7954 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.401 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2848 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5511 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.7915 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.5252 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5612 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.8568 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.646 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.3504 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 22.2561 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 145.6344 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.9542 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -159.341 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.9627 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 79.4487 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -30.8413 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 90.259 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -154.1868 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -154.7025 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -33.6022 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 81.9521 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 89.7543 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -149.1454 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -33.5912 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,21) 146.6143 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,21) 22.5451 calculate D2E/DX2 analytically ! ! D30 D(10,4,14,21) -95.1771 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 21.9433 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -159.6805 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -100.0292 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 78.347 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 144.8006 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,12) -36.8232 calculate D2E/DX2 analytically ! ! D37 D(4,5,13,23) 33.2672 calculate D2E/DX2 analytically ! ! D38 D(6,5,13,23) -92.0861 calculate D2E/DX2 analytically ! ! D39 D(11,5,13,23) 151.2847 calculate D2E/DX2 analytically ! ! D40 D(5,13,23,15) -7.9329 calculate D2E/DX2 analytically ! ! D41 D(5,13,23,17) 105.2052 calculate D2E/DX2 analytically ! ! D42 D(4,14,21,15) 29.1585 calculate D2E/DX2 analytically ! ! D43 D(18,15,21,14) 91.2132 calculate D2E/DX2 analytically ! ! D44 D(22,15,21,14) -145.9754 calculate D2E/DX2 analytically ! ! D45 D(23,15,21,14) -31.1527 calculate D2E/DX2 analytically ! ! D46 D(18,15,22,16) -116.6815 calculate D2E/DX2 analytically ! ! D47 D(21,15,22,16) 115.7239 calculate D2E/DX2 analytically ! ! D48 D(23,15,22,16) -0.2481 calculate D2E/DX2 analytically ! ! D49 D(18,15,23,13) -127.7568 calculate D2E/DX2 analytically ! ! D50 D(18,15,23,17) 116.6236 calculate D2E/DX2 analytically ! ! D51 D(21,15,23,13) -0.5284 calculate D2E/DX2 analytically ! ! D52 D(21,15,23,17) -116.148 calculate D2E/DX2 analytically ! ! D53 D(22,15,23,13) 115.8006 calculate D2E/DX2 analytically ! ! D54 D(22,15,23,17) 0.1809 calculate D2E/DX2 analytically ! ! D55 D(19,16,17,20) -0.3831 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,23) 179.7717 calculate D2E/DX2 analytically ! ! D57 D(22,16,17,20) 179.726 calculate D2E/DX2 analytically ! ! D58 D(22,16,17,23) -0.1192 calculate D2E/DX2 analytically ! ! D59 D(17,16,22,15) 0.2309 calculate D2E/DX2 analytically ! ! D60 D(19,16,22,15) -179.6879 calculate D2E/DX2 analytically ! ! D61 D(16,17,23,13) -111.5754 calculate D2E/DX2 analytically ! ! D62 D(16,17,23,15) -0.0443 calculate D2E/DX2 analytically ! ! D63 D(20,17,23,13) 68.5397 calculate D2E/DX2 analytically ! ! D64 D(20,17,23,15) -179.9292 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076111 0.791268 -0.856869 2 6 0 0.493025 -0.294596 -1.647653 3 6 0 -0.798584 -0.629779 -1.503082 4 6 0 -1.691734 0.058228 -0.511985 5 6 0 -1.199959 1.459098 -0.101860 6 6 0 0.293731 1.601107 -0.126128 7 1 0 2.156858 0.902281 -0.892720 8 1 0 1.151267 -0.802972 -2.348129 9 1 0 -1.258831 -1.432004 -2.073789 10 1 0 -2.722380 0.131696 -0.909723 11 1 0 -1.631027 2.222203 -0.785116 12 1 0 0.696345 2.419806 0.465165 13 1 0 -1.591402 1.703183 0.910779 14 1 0 -1.758196 -0.587630 0.399780 15 6 0 -2.204203 -0.343255 2.985013 16 6 0 -0.638525 0.435259 4.461433 17 6 0 -1.249088 1.510960 3.932077 18 1 0 -3.171434 -0.714935 3.345096 19 1 0 0.139475 0.254421 5.171502 20 1 0 -1.180639 2.571860 4.033370 21 1 0 -1.896397 -0.663482 1.969507 22 8 0 -1.172823 -0.747866 3.931339 23 8 0 -2.231614 1.115654 3.009588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464387 0.000000 3 C 2.439559 1.342201 0.000000 4 C 2.883966 2.487449 1.501114 0.000000 5 C 2.489283 2.886367 2.547141 1.540286 0.000000 6 C 1.342363 2.438943 2.840071 2.543901 1.500622 7 H 1.087025 2.184211 3.384433 3.958414 3.493382 8 H 2.184286 1.087380 2.132140 3.492241 3.961180 9 H 3.446126 2.131734 1.086784 2.201688 3.500063 10 H 3.855692 3.326424 2.152420 1.107170 2.175409 11 H 3.062895 3.404387 3.056507 2.181988 1.111300 12 H 2.131697 3.445768 3.925402 3.497827 2.200101 13 H 3.327431 3.857659 3.449347 2.177200 1.112764 14 H 3.393203 3.057099 2.131552 1.119315 2.179993 15 C 5.177612 5.360878 4.711779 3.557079 3.712920 16 C 5.599201 6.255720 6.060970 5.097674 4.710318 17 C 5.372012 6.117874 5.858896 4.696387 4.034569 18 H 6.161720 6.207454 5.398379 4.202900 4.527101 19 H 6.124275 6.850350 6.797928 5.974432 5.572583 20 H 5.672554 6.579647 6.406931 5.219178 4.282376 21 H 4.352069 4.350778 3.642143 2.592403 3.046463 22 O 5.509408 5.840005 5.448571 4.545567 4.597621 23 O 5.098605 5.576950 5.046217 3.716329 3.295964 6 7 8 9 10 6 C 0.000000 7 H 2.132430 0.000000 8 H 3.384117 2.457095 0.000000 9 H 3.924741 4.302411 2.505897 0.000000 10 H 3.445303 4.939742 4.236480 2.437660 0.000000 11 H 2.127139 4.012711 4.397255 3.892613 2.361524 12 H 1.087196 2.505959 4.302078 5.010533 4.337447 13 H 2.153909 4.235977 4.942016 4.341388 2.657613 14 H 3.045908 4.383838 4.007787 2.660992 1.778167 15 C 4.438403 5.967162 6.317668 5.260284 3.957658 16 C 4.824315 6.057988 7.148895 6.824996 5.769221 17 C 4.342516 5.937139 7.110342 6.688165 5.245567 18 H 5.424096 6.997511 7.148867 5.791075 4.361412 19 H 5.468294 6.423732 7.660721 7.569249 6.722095 20 H 4.518579 6.180028 7.586225 7.303043 5.724118 21 H 3.783743 5.203156 5.286747 4.164776 3.099116 22 O 4.912382 6.089442 6.695980 6.044585 5.158549 23 O 4.055337 5.876412 6.620434 5.768674 4.070629 11 12 13 14 15 11 H 0.000000 12 H 2.649323 0.000000 13 H 1.773982 2.438423 0.000000 14 H 3.052100 3.882489 2.353034 0.000000 15 C 4.596083 4.732581 2.977564 2.634781 0.000000 16 C 5.630675 4.657301 3.888798 4.335549 2.288503 17 C 4.785776 4.078013 3.046698 4.140095 2.290696 18 H 5.297007 5.751549 3.777525 3.269301 1.096969 19 H 6.518293 5.210432 4.821681 5.203800 3.260487 20 H 4.852105 4.034635 3.267094 4.849632 3.262611 21 H 3.998193 4.300235 2.610562 1.577623 1.108396 22 O 5.592514 5.053938 3.912369 3.583328 1.457047 23 O 3.998117 4.092413 2.271578 3.152206 1.459374 16 17 18 19 20 16 C 0.000000 17 C 1.345413 0.000000 18 H 2.997462 2.999094 0.000000 19 H 1.068731 2.245701 3.903527 0.000000 20 H 2.245482 1.067921 3.903845 2.899753 0.000000 21 H 2.999861 2.999814 1.876329 3.903856 3.903752 22 O 1.402234 2.260113 2.083077 2.065118 3.321303 23 O 2.260248 1.404496 2.084918 3.322297 2.067175 21 22 23 21 H 0.000000 22 O 2.092717 0.000000 23 O 2.087933 2.333103 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.567788 -1.269849 -0.605982 2 6 0 3.204397 0.021310 -0.874431 3 6 0 2.733669 1.146513 -0.314218 4 6 0 1.525585 1.145135 0.576778 5 6 0 1.224174 -0.225804 1.210939 6 6 0 1.636881 -1.386554 0.354086 7 1 0 2.883832 -2.112033 -1.216282 8 1 0 4.065887 0.017899 -1.537919 9 1 0 3.183203 2.119101 -0.496126 10 1 0 1.636262 1.903872 1.375461 11 1 0 1.750591 -0.311280 2.185909 12 1 0 1.151919 -2.332672 0.581391 13 1 0 0.138430 -0.290310 1.445972 14 1 0 0.644972 1.466966 -0.034623 15 6 0 -1.971840 1.162024 -0.071715 16 6 0 -3.003554 -0.746653 -0.799566 17 6 0 -2.680634 -0.942099 0.491814 18 1 0 -2.564186 2.041415 0.209597 19 1 0 -3.479215 -1.307508 -1.575049 20 1 0 -2.786988 -1.725578 1.209661 21 1 0 -0.903415 1.338328 -0.308203 22 8 0 -2.603094 0.528973 -1.222259 23 8 0 -2.039417 0.191984 1.016508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161799 0.5250770 0.5050347 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1728101255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\ex 2 reactants opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.589871185575E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.07D-01 Max=2.65D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.40D-02 Max=3.02D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.20D-03 Max=7.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.17D-03 Max=1.06D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.99D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.36D-05 Max=3.88D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.26D-06 Max=7.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.23D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.87D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.75D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.39D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.57 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18548 -1.07689 -1.07352 -0.98451 -0.95066 Alpha occ. eigenvalues -- -0.94642 -0.88935 -0.81820 -0.79513 -0.75829 Alpha occ. eigenvalues -- -0.66607 -0.64596 -0.62925 -0.60355 -0.58449 Alpha occ. eigenvalues -- -0.58194 -0.55330 -0.53123 -0.51280 -0.50982 Alpha occ. eigenvalues -- -0.49876 -0.48500 -0.47975 -0.46534 -0.45458 Alpha occ. eigenvalues -- -0.42723 -0.41275 -0.41050 -0.32741 -0.32094 Alpha virt. eigenvalues -- 0.02197 0.02300 0.04607 0.06788 0.08075 Alpha virt. eigenvalues -- 0.09633 0.14765 0.14861 0.15517 0.16138 Alpha virt. eigenvalues -- 0.16173 0.17191 0.17756 0.18214 0.19754 Alpha virt. eigenvalues -- 0.19911 0.20524 0.21232 0.21452 0.22228 Alpha virt. eigenvalues -- 0.22588 0.23119 0.23385 0.23773 0.24238 Alpha virt. eigenvalues -- 0.24378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141389 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.248282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.117662 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858092 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865518 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869207 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.809569 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.019097 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.033923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867392 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.810580 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.811226 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859738 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.389197 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.400755 Mulliken charges: 1 1 C -0.177897 2 C -0.156056 3 C -0.141389 4 C -0.248282 5 C -0.271247 6 C -0.117662 7 H 0.141908 8 H 0.140424 9 H 0.134211 10 H 0.134482 11 H 0.144701 12 H 0.132591 13 H 0.154901 14 H 0.130793 15 C 0.190431 16 C -0.019097 17 C -0.033923 18 H 0.132608 19 H 0.189420 20 H 0.188774 21 H 0.140262 22 O -0.389197 23 O -0.400755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035990 2 C -0.015632 3 C -0.007178 4 C 0.016993 5 C 0.028355 6 C 0.014929 15 C 0.463300 16 C 0.170323 17 C 0.154851 22 O -0.389197 23 O -0.400755 APT charges: 1 1 C -0.215715 2 C -0.167871 3 C -0.128929 4 C -0.284330 5 C -0.320988 6 C -0.091232 7 H 0.160672 8 H 0.160545 9 H 0.156151 10 H 0.137706 11 H 0.145653 12 H 0.149516 13 H 0.180072 14 H 0.118956 15 C 0.324602 16 C 0.080949 17 C 0.067317 18 H 0.091972 19 H 0.236819 20 H 0.236128 21 H 0.134385 22 O -0.572214 23 O -0.600167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055043 2 C -0.007326 3 C 0.027221 4 C -0.027667 5 C 0.004737 6 C 0.058284 15 C 0.550959 16 C 0.317768 17 C 0.303445 22 O -0.572214 23 O -0.600167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6779 Y= -0.1579 Z= 0.4603 Tot= 0.8345 N-N= 3.471728101255D+02 E-N=-6.184448074900D+02 KE=-3.686053812742D+01 Exact polarizability: 63.294 7.432 83.734 -8.107 -0.893 79.686 Approx polarizability: 42.566 5.549 62.957 -7.314 0.039 65.321 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 --- -1.6700 -0.6763 -0.2916 0.1859 0.4621 0.6188 Low frequencies --- 13.3231 18.8163 40.5493 Diagonal vibrational polarizability: 47.1950137 8.7623326 15.2849496 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 -- 13.3228 18.8162 40.5492 Red. masses -- 4.8278 4.0222 3.8032 Frc consts -- 0.0005 0.0008 0.0037 IR Inten -- 0.0925 0.1197 0.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.13 0.11 0.05 -0.08 -0.14 0.04 -0.04 2 6 0.14 -0.01 0.05 0.13 0.08 0.08 -0.03 -0.01 -0.02 3 6 0.02 0.00 -0.07 0.07 0.03 0.13 0.10 0.02 0.04 4 6 -0.02 -0.02 -0.12 -0.01 -0.06 0.03 0.13 0.09 0.08 5 6 0.04 0.01 -0.03 -0.03 -0.11 -0.09 0.08 0.10 0.09 6 6 0.19 -0.03 0.09 0.04 -0.04 -0.16 -0.09 0.09 0.01 7 1 0.33 -0.06 0.22 0.16 0.10 -0.12 -0.26 0.04 -0.10 8 1 0.17 0.01 0.09 0.18 0.14 0.16 -0.05 -0.06 -0.05 9 1 -0.05 0.02 -0.13 0.07 0.05 0.25 0.19 -0.02 0.07 10 1 -0.11 0.05 -0.17 -0.11 -0.11 0.09 0.19 0.08 0.08 11 1 -0.01 0.13 0.01 -0.09 -0.17 -0.07 0.17 0.04 0.03 12 1 0.25 -0.05 0.14 0.02 -0.06 -0.28 -0.17 0.13 0.00 13 1 0.03 -0.06 -0.10 -0.04 -0.14 -0.16 0.10 0.17 0.19 14 1 -0.02 -0.12 -0.18 0.03 -0.04 -0.03 0.13 0.12 0.10 15 6 -0.03 -0.02 0.04 0.03 -0.02 -0.13 0.15 -0.13 -0.06 16 6 -0.24 0.11 -0.02 -0.12 -0.04 0.13 -0.20 0.03 0.01 17 6 -0.10 -0.02 -0.07 -0.13 0.11 0.15 -0.13 -0.02 -0.01 18 1 0.05 -0.01 0.18 0.09 0.06 -0.24 0.30 -0.05 -0.02 19 1 -0.36 0.21 -0.01 -0.17 -0.10 0.21 -0.35 0.10 0.05 20 1 -0.07 -0.08 -0.13 -0.18 0.21 0.26 -0.20 -0.01 -0.01 21 1 -0.05 -0.07 -0.07 0.04 -0.12 -0.16 0.16 -0.27 -0.14 22 8 -0.20 0.12 0.05 -0.02 -0.12 -0.04 -0.02 -0.04 -0.02 23 8 0.03 -0.11 -0.04 -0.03 0.13 0.00 0.10 -0.13 -0.06 4 5 6 A A A Frequencies -- 57.9612 63.0973 123.0232 Red. masses -- 3.7815 5.0414 4.6164 Frc consts -- 0.0075 0.0118 0.0412 IR Inten -- 0.0803 0.0980 1.6210 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 -0.03 0.01 0.00 -0.03 0.00 -0.07 2 6 -0.11 0.06 -0.14 -0.13 0.05 -0.03 0.06 -0.03 -0.03 3 6 -0.12 0.03 -0.09 -0.15 0.01 0.03 0.16 -0.03 0.05 4 6 0.02 -0.05 0.11 -0.07 -0.08 0.13 0.17 -0.01 0.07 5 6 0.12 -0.08 0.10 0.02 -0.11 0.10 0.22 0.00 0.11 6 6 0.18 -0.06 0.10 0.05 -0.07 0.07 0.05 0.01 0.01 7 1 0.08 0.01 -0.01 -0.01 0.03 -0.03 -0.16 0.02 -0.16 8 1 -0.22 0.13 -0.29 -0.19 0.12 -0.11 0.04 -0.07 -0.05 9 1 -0.24 0.07 -0.18 -0.22 0.04 0.02 0.22 -0.05 0.10 10 1 0.14 -0.08 0.13 -0.04 -0.10 0.16 0.18 0.02 0.05 11 1 0.14 -0.05 0.09 0.04 -0.11 0.09 0.38 -0.04 0.02 12 1 0.32 -0.11 0.19 0.14 -0.11 0.10 0.00 0.04 0.00 13 1 0.13 -0.14 0.10 0.02 -0.16 0.12 0.25 0.04 0.27 14 1 -0.07 -0.02 0.26 -0.13 -0.08 0.21 0.14 -0.05 0.10 15 6 0.04 -0.02 -0.01 0.03 0.05 -0.17 -0.23 0.06 -0.04 16 6 -0.03 0.03 -0.04 -0.04 0.01 0.06 0.02 -0.08 -0.04 17 6 -0.18 0.07 0.01 0.22 0.03 0.00 0.04 -0.03 -0.03 18 1 0.07 0.03 -0.11 0.07 0.05 -0.07 -0.28 0.04 -0.07 19 1 0.00 0.04 -0.06 -0.16 -0.02 0.16 0.12 -0.16 -0.04 20 1 -0.33 0.11 0.03 0.40 0.03 0.03 0.17 -0.05 -0.04 21 1 0.08 -0.09 0.10 -0.01 0.06 -0.36 -0.24 0.11 -0.03 22 8 0.13 -0.02 -0.06 -0.18 0.02 -0.03 -0.22 0.00 -0.02 23 8 -0.13 0.03 0.02 0.26 0.07 -0.14 -0.18 0.09 -0.02 7 8 9 A A A Frequencies -- 152.9784 237.2822 271.9224 Red. masses -- 1.7669 2.5828 2.0917 Frc consts -- 0.0244 0.0857 0.0911 IR Inten -- 0.5340 36.3119 0.6007 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.04 0.00 0.00 0.01 0.08 -0.03 0.08 2 6 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.07 -0.02 0.09 3 6 0.03 -0.01 -0.03 -0.02 0.01 0.00 -0.12 0.02 -0.13 4 6 0.13 0.05 0.11 -0.02 0.00 -0.01 0.02 0.01 0.06 5 6 -0.12 0.01 -0.08 -0.02 0.00 -0.01 0.07 -0.02 0.03 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.02 -0.12 7 1 0.13 -0.06 0.13 0.02 0.00 0.02 0.13 -0.02 0.10 8 1 -0.09 0.00 -0.15 -0.01 0.01 0.00 0.11 0.00 0.14 9 1 0.01 -0.01 -0.11 -0.03 0.01 -0.01 -0.31 0.06 -0.38 10 1 0.41 -0.12 0.24 -0.04 0.00 -0.01 0.24 -0.06 0.11 11 1 -0.41 -0.08 0.07 -0.02 0.01 0.00 0.30 -0.11 -0.10 12 1 0.06 -0.01 0.04 0.01 -0.01 0.00 -0.35 0.09 -0.33 13 1 -0.19 0.07 -0.38 -0.02 -0.01 0.00 0.12 0.03 0.27 14 1 0.13 0.36 0.29 -0.01 -0.01 -0.03 -0.08 0.12 0.27 15 6 -0.03 0.00 -0.01 0.21 -0.09 -0.05 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 0.08 -0.03 -0.03 0.00 0.00 0.00 17 6 0.01 -0.02 0.00 0.07 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.03 -0.01 0.00 0.61 0.19 -0.11 0.00 0.00 -0.01 19 1 -0.01 -0.03 0.01 0.16 -0.05 -0.06 0.00 0.00 0.00 20 1 0.04 -0.02 0.00 0.12 -0.06 -0.05 0.00 0.00 0.00 21 1 -0.03 0.01 -0.01 0.27 -0.55 -0.14 0.00 0.00 0.00 22 8 -0.04 -0.01 0.00 -0.13 0.07 0.05 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.16 0.06 0.06 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 405.5384 438.2081 497.1743 Red. masses -- 2.9046 1.9501 3.8706 Frc consts -- 0.2814 0.2206 0.5637 IR Inten -- 0.0889 0.0665 7.7698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.03 0.12 -0.03 0.20 0.08 2 6 0.00 0.00 0.00 -0.10 0.02 -0.13 0.16 0.06 -0.13 3 6 0.00 0.00 0.00 0.07 -0.01 0.10 0.07 0.00 -0.11 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 -0.24 -0.03 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 -0.08 0.20 6 6 0.00 0.00 0.00 -0.09 0.03 -0.07 -0.07 0.10 0.04 7 1 0.00 0.00 0.00 0.38 -0.13 0.38 -0.17 0.15 0.05 8 1 0.00 0.00 0.01 -0.34 0.10 -0.44 0.08 -0.03 -0.22 9 1 0.00 0.00 0.00 0.12 -0.02 0.17 -0.18 0.10 -0.15 10 1 0.00 0.00 0.00 -0.20 0.06 -0.04 -0.01 -0.10 -0.16 11 1 0.00 0.00 0.00 0.20 -0.06 -0.10 -0.35 -0.12 0.29 12 1 0.00 0.00 0.00 -0.16 0.05 -0.13 -0.12 0.05 -0.23 13 1 0.00 0.00 0.00 0.05 0.05 0.20 -0.19 0.02 0.02 14 1 0.00 0.00 0.00 0.06 -0.13 -0.18 0.08 -0.42 -0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.21 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.21 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.57 -0.24 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.57 0.24 0.18 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 -0.13 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.14 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 552.1563 695.8295 714.8670 Red. masses -- 6.0224 6.7229 1.2908 Frc consts -- 1.0818 1.9178 0.3887 IR Inten -- 0.4160 1.7011 101.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 0.16 0.01 -0.01 0.00 -0.03 0.08 0.02 2 6 -0.13 0.12 0.13 -0.01 0.00 0.01 0.05 0.02 -0.07 3 6 0.15 0.33 -0.09 0.00 0.00 0.00 0.00 -0.04 -0.02 4 6 0.17 -0.05 -0.11 0.01 0.00 0.01 -0.04 -0.02 -0.04 5 6 0.08 -0.12 -0.14 0.01 0.00 0.01 -0.05 -0.01 -0.03 6 6 -0.14 -0.33 0.09 0.01 0.00 0.00 -0.03 -0.01 0.02 7 1 0.07 0.20 0.06 -0.02 0.00 -0.04 0.16 -0.01 0.23 8 1 -0.17 -0.13 0.05 -0.03 0.01 -0.02 0.22 -0.06 0.17 9 1 0.09 0.31 -0.21 -0.03 0.01 -0.05 0.19 -0.06 0.33 10 1 0.00 -0.16 0.02 -0.05 0.03 -0.02 0.28 -0.19 0.10 11 1 0.13 -0.10 -0.16 -0.04 0.00 0.03 0.32 0.03 -0.19 12 1 -0.02 -0.36 0.13 -0.05 0.02 -0.04 0.28 -0.12 0.23 13 1 0.08 0.11 -0.09 -0.01 0.01 -0.06 0.05 -0.02 0.35 14 1 0.15 -0.10 -0.13 0.01 -0.05 -0.04 -0.06 0.29 0.20 15 6 0.00 0.00 0.00 0.11 0.26 0.01 0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.07 -0.18 0.02 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 -0.08 -0.18 -0.03 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.17 0.32 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.01 0.23 -0.31 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.15 0.13 0.33 0.01 0.00 0.01 21 1 -0.01 0.01 0.01 0.12 0.33 0.02 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.09 -0.05 0.35 0.00 0.00 0.01 23 8 0.00 0.00 0.00 -0.09 0.06 -0.35 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 792.8043 797.3402 798.0229 Red. masses -- 1.5085 1.4935 6.7367 Frc consts -- 0.5586 0.5594 2.5277 IR Inten -- 1.6818 33.1933 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.07 0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.08 0.00 -0.01 0.04 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.06 0.06 0.01 -0.03 0.03 4 6 0.00 0.00 0.00 -0.06 0.03 -0.03 -0.03 0.01 -0.02 5 6 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.01 0.00 -0.03 6 6 0.00 0.00 0.00 0.02 -0.06 0.06 0.01 -0.03 0.03 7 1 0.02 -0.01 0.02 -0.40 0.18 -0.34 -0.20 0.09 -0.17 8 1 0.02 -0.01 0.03 -0.27 0.09 -0.46 -0.13 0.04 -0.22 9 1 0.02 0.00 0.02 -0.19 0.00 -0.16 -0.09 0.00 -0.07 10 1 0.00 0.00 0.00 0.07 -0.11 0.10 0.04 -0.05 0.05 11 1 -0.01 -0.01 0.01 0.19 0.18 -0.14 0.09 0.09 -0.07 12 1 0.00 0.00 0.00 -0.18 -0.01 -0.18 -0.09 0.00 -0.09 13 1 0.00 0.00 -0.01 0.04 -0.08 0.12 0.02 -0.03 0.06 14 1 0.00 -0.01 0.00 0.03 0.29 0.03 0.01 0.14 0.02 15 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.05 0.04 -0.22 16 6 -0.12 0.06 0.04 -0.02 -0.02 -0.03 0.17 0.18 0.28 17 6 0.14 -0.06 -0.04 0.01 0.02 -0.03 -0.04 -0.26 0.27 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 0.09 19 1 0.55 -0.22 -0.16 0.01 -0.03 -0.04 0.15 0.21 0.27 20 1 -0.67 0.28 0.21 -0.04 0.05 -0.01 0.01 -0.31 0.22 21 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.08 22 8 0.01 0.00 -0.01 0.00 -0.02 0.01 0.04 0.21 -0.14 23 8 -0.01 0.00 0.00 0.01 0.02 0.02 -0.12 -0.17 -0.15 19 20 21 A A A Frequencies -- 824.8793 826.8363 896.4888 Red. masses -- 1.2199 1.2145 3.1131 Frc consts -- 0.4890 0.4892 1.4741 IR Inten -- 45.7369 36.3015 2.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.03 0.01 -0.04 -0.06 0.15 0.08 2 6 -0.03 0.01 -0.03 0.03 -0.01 0.03 0.13 0.01 -0.13 3 6 -0.02 0.02 -0.03 0.02 -0.01 0.03 -0.10 -0.15 0.01 4 6 -0.02 0.00 -0.04 0.02 0.00 0.03 0.00 0.13 0.11 5 6 0.04 -0.01 0.02 -0.03 0.01 -0.02 0.16 0.02 -0.07 6 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.09 -0.16 0.01 7 1 -0.08 0.03 -0.07 0.08 -0.03 0.08 0.11 0.10 0.20 8 1 0.07 -0.02 0.11 -0.06 0.01 -0.09 0.24 0.01 0.05 9 1 0.27 -0.05 0.36 -0.25 0.04 -0.33 -0.05 -0.13 0.10 10 1 0.13 -0.06 0.01 -0.11 0.05 0.00 -0.30 0.39 -0.13 11 1 -0.12 0.06 0.09 0.11 -0.06 -0.09 -0.19 -0.15 0.07 12 1 -0.32 0.08 -0.28 0.30 -0.08 0.27 0.00 -0.17 0.04 13 1 -0.01 -0.03 -0.14 0.00 0.03 0.13 0.03 0.13 -0.47 14 1 -0.08 0.08 0.11 0.07 -0.07 -0.10 -0.06 -0.23 -0.06 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.02 -0.02 0.06 -0.03 -0.02 0.00 0.00 0.00 17 6 0.04 -0.02 -0.01 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 19 1 -0.47 0.20 0.15 -0.49 0.20 0.15 0.00 0.00 0.00 20 1 -0.39 0.16 0.12 -0.43 0.18 0.14 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 22 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 949.6881 954.3817 977.5162 Red. masses -- 1.3838 1.6516 2.3317 Frc consts -- 0.7353 0.8863 1.3127 IR Inten -- 1.1021 1.1490 23.6940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.06 0.08 -0.03 0.05 -0.04 0.01 -0.08 2 6 -0.03 0.01 -0.04 -0.07 0.01 -0.13 0.07 -0.03 0.05 3 6 0.05 -0.02 0.08 0.05 0.01 0.00 0.03 0.04 -0.09 4 6 -0.02 -0.02 -0.03 0.02 0.08 0.07 -0.03 0.14 0.04 5 6 0.02 0.00 -0.01 -0.11 -0.02 0.01 -0.10 -0.05 0.11 6 6 0.06 -0.02 0.07 0.02 -0.04 0.01 0.05 -0.09 0.01 7 1 0.38 -0.12 0.39 -0.28 0.09 -0.31 0.32 -0.03 0.14 8 1 0.17 -0.04 0.22 0.43 -0.12 0.52 -0.19 -0.05 -0.30 9 1 -0.32 0.07 -0.34 -0.04 0.01 -0.23 0.32 -0.08 0.02 10 1 0.04 -0.12 0.07 -0.20 0.15 -0.01 -0.08 0.24 -0.09 11 1 0.01 0.19 0.01 0.15 -0.04 -0.11 0.02 0.00 0.03 12 1 -0.37 0.11 -0.33 -0.01 -0.06 -0.13 -0.05 -0.12 -0.31 13 1 0.02 -0.09 -0.04 -0.02 -0.03 0.27 -0.04 -0.14 0.21 14 1 0.06 0.16 -0.02 0.12 -0.05 -0.16 -0.02 0.02 -0.02 15 6 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 18 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.07 -0.02 0.22 19 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.24 0.19 20 1 0.00 0.00 0.00 0.01 0.01 0.01 0.14 0.18 0.21 21 1 0.00 0.02 0.00 0.00 0.00 0.02 0.04 -0.05 0.15 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.07 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.08 25 26 27 A A A Frequencies -- 978.7217 992.4647 1032.2477 Red. masses -- 2.3770 1.4806 1.1817 Frc consts -- 1.3415 0.8592 0.7419 IR Inten -- 59.0994 3.1329 0.1689 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.00 0.00 0.00 0.02 0.00 0.01 2 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.03 -0.03 0.06 -0.01 0.00 -0.01 0.04 0.00 0.02 4 6 0.02 -0.10 -0.03 0.00 0.00 0.00 -0.04 0.03 -0.04 5 6 0.07 0.04 -0.07 0.00 0.00 0.01 0.02 -0.01 0.06 6 6 -0.03 0.06 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.03 7 1 -0.19 0.02 -0.08 0.01 0.01 -0.01 0.01 0.03 -0.04 8 1 0.10 0.05 0.17 -0.01 0.01 -0.01 0.01 -0.03 0.02 9 1 -0.20 0.05 0.02 0.02 -0.01 0.02 -0.03 0.00 -0.12 10 1 0.06 -0.16 0.05 -0.02 0.02 -0.01 0.11 0.00 -0.02 11 1 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.09 0.02 0.09 12 1 0.03 0.08 0.21 0.01 -0.01 0.00 0.11 -0.07 0.04 13 1 0.03 0.09 -0.16 0.00 0.01 0.00 -0.01 -0.04 -0.07 14 1 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.05 0.09 0.07 15 6 0.05 -0.04 0.19 0.17 -0.07 -0.05 -0.01 0.00 -0.02 16 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 17 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.08 -0.07 0.34 -0.50 -0.48 0.06 0.16 -0.10 0.66 19 1 -0.06 -0.36 0.29 0.00 0.01 0.00 0.00 0.00 -0.02 20 1 0.22 0.28 0.33 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.06 -0.02 0.23 0.01 0.68 0.10 -0.16 0.09 -0.62 22 8 -0.02 0.03 -0.12 -0.05 0.02 0.02 0.03 0.00 0.00 23 8 -0.04 0.02 -0.12 -0.05 0.02 0.01 -0.03 0.00 0.02 28 29 30 A A A Frequencies -- 1035.4846 1045.8481 1047.3407 Red. masses -- 1.8226 2.3927 1.8624 Frc consts -- 1.1514 1.5419 1.2037 IR Inten -- 2.4914 37.4542 3.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.01 0.00 0.00 -0.03 0.01 0.04 2 6 -0.03 0.00 -0.03 -0.01 0.01 0.00 0.03 -0.04 -0.03 3 6 0.08 0.00 0.06 -0.01 -0.02 0.02 0.09 0.06 -0.06 4 6 -0.09 0.06 -0.10 0.01 0.00 -0.02 -0.11 0.04 0.07 5 6 0.06 -0.03 0.13 0.00 0.01 0.03 0.06 -0.08 -0.06 6 6 -0.08 -0.03 -0.09 -0.01 -0.02 -0.01 0.00 0.11 0.01 7 1 0.03 0.08 -0.11 0.06 0.05 -0.05 -0.26 -0.20 0.21 8 1 0.03 -0.05 0.04 0.00 0.08 0.02 0.00 -0.41 -0.06 9 1 -0.07 0.00 -0.30 -0.02 -0.01 -0.01 0.11 0.02 -0.10 10 1 0.27 0.02 -0.08 0.09 0.04 -0.06 -0.34 -0.17 0.27 11 1 -0.24 0.10 0.24 -0.03 0.04 0.04 0.01 -0.12 -0.02 12 1 0.28 -0.17 0.10 0.04 -0.04 0.00 0.03 0.09 0.07 13 1 -0.02 -0.15 -0.18 -0.01 0.05 0.00 0.03 -0.46 -0.17 14 1 -0.15 0.23 0.17 0.03 0.04 -0.02 -0.10 0.01 0.09 15 6 0.00 -0.03 0.02 0.09 0.24 -0.05 0.04 0.06 0.03 16 6 0.00 0.02 0.00 -0.04 -0.11 0.01 0.01 0.03 0.00 17 6 0.00 -0.02 0.00 0.03 0.07 -0.01 -0.02 -0.04 -0.01 18 1 -0.09 0.05 -0.40 0.11 0.20 0.00 0.02 0.05 -0.01 19 1 0.01 0.04 -0.02 -0.11 -0.56 0.40 -0.01 -0.09 0.10 20 1 0.03 0.02 0.04 -0.20 -0.23 -0.34 -0.09 -0.13 -0.12 21 1 0.09 -0.07 0.36 0.13 0.18 0.21 0.01 0.08 -0.05 22 8 -0.02 0.00 0.00 -0.01 0.01 -0.04 -0.02 -0.04 -0.03 23 8 0.02 0.01 -0.02 -0.03 -0.13 0.06 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1048.1753 1076.4417 1120.8154 Red. masses -- 3.8547 2.4690 2.4665 Frc consts -- 2.4952 1.6856 1.8256 IR Inten -- 51.0385 1.8614 2.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.21 0.06 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 -0.16 -0.10 0.10 0.00 0.00 0.00 3 6 -0.04 -0.03 0.02 -0.06 -0.10 0.02 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 5 6 -0.03 0.04 0.04 0.01 -0.06 -0.04 0.00 0.00 -0.01 6 6 0.00 -0.06 -0.01 0.06 0.10 -0.01 0.00 0.00 0.00 7 1 0.12 0.10 -0.11 0.05 0.24 0.00 0.00 0.00 0.00 8 1 0.00 0.19 0.03 -0.14 -0.17 0.10 0.00 0.00 0.00 9 1 -0.05 -0.01 0.04 0.36 -0.34 -0.29 0.00 0.00 0.00 10 1 0.16 0.07 -0.12 0.10 0.04 -0.09 0.03 0.02 -0.03 11 1 0.00 0.05 0.01 0.10 -0.12 -0.08 0.00 -0.01 -0.01 12 1 0.00 -0.05 -0.03 0.32 -0.15 -0.46 -0.01 0.01 0.00 13 1 -0.02 0.22 0.08 0.02 -0.09 -0.04 0.00 -0.01 0.01 14 1 0.07 0.01 -0.06 0.08 -0.04 -0.11 -0.03 -0.03 0.03 15 6 0.10 0.11 0.18 0.00 0.00 0.00 -0.05 -0.11 0.00 16 6 0.09 0.19 0.01 0.00 0.00 0.00 0.07 0.14 0.02 17 6 -0.10 -0.22 -0.02 0.00 0.00 0.00 0.06 0.15 0.00 18 1 0.05 0.12 -0.05 0.00 0.00 0.01 -0.09 -0.12 0.01 19 1 0.03 -0.02 0.13 0.00 0.01 -0.01 -0.02 -0.40 0.48 20 1 -0.28 -0.41 -0.33 0.00 0.00 0.00 -0.28 -0.27 -0.53 21 1 -0.06 0.18 -0.38 -0.01 0.00 -0.01 -0.03 -0.15 -0.03 22 8 -0.09 -0.17 -0.09 0.00 0.00 0.00 0.02 -0.06 0.14 23 8 0.04 0.12 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.15 34 35 36 A A A Frequencies -- 1140.3577 1152.1591 1175.1382 Red. masses -- 1.1532 1.1262 1.2106 Frc consts -- 0.8835 0.8808 0.9850 IR Inten -- 6.4601 2.9274 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.00 2 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.03 0.00 3 6 -0.04 -0.01 -0.04 -0.03 0.00 -0.01 -0.02 0.01 0.03 4 6 0.05 -0.02 0.03 -0.01 0.03 -0.05 0.05 0.05 -0.04 5 6 0.01 0.01 0.03 0.03 -0.03 0.06 -0.01 -0.08 -0.01 6 6 -0.05 -0.01 -0.04 0.00 0.00 0.01 -0.02 0.02 0.02 7 1 0.09 0.07 -0.05 -0.06 -0.08 0.05 -0.40 -0.39 0.31 8 1 0.01 0.05 0.03 0.03 0.19 0.01 0.06 0.63 0.06 9 1 0.04 -0.02 0.10 0.08 -0.06 -0.04 0.06 -0.03 -0.06 10 1 -0.21 -0.12 0.16 -0.33 -0.33 0.34 0.17 0.13 -0.14 11 1 0.01 0.68 0.07 -0.09 -0.31 0.08 0.06 0.02 -0.04 12 1 0.08 -0.05 0.05 0.06 -0.05 -0.06 0.06 -0.05 -0.07 13 1 0.01 -0.42 -0.08 -0.01 0.43 0.01 0.00 -0.25 -0.05 14 1 0.31 0.16 -0.27 0.28 0.37 -0.27 0.01 -0.05 -0.03 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.02 19 1 0.01 0.03 -0.02 0.00 -0.02 0.02 0.01 0.06 -0.04 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.02 21 1 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1180.3220 1199.4022 1203.6990 Red. masses -- 3.0916 1.2839 1.0226 Frc consts -- 2.5377 1.0882 0.8729 IR Inten -- 131.4065 4.6609 0.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.08 0.08 -0.07 -0.03 -0.03 0.02 0.23 0.22 -0.17 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.05 0.36 0.04 9 1 -0.04 0.02 0.03 -0.01 0.01 0.01 0.38 -0.24 -0.35 10 1 0.03 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.09 0.08 11 1 -0.02 -0.11 0.00 0.02 0.06 -0.01 -0.01 -0.10 -0.01 12 1 -0.04 0.03 0.04 0.03 -0.03 -0.04 -0.31 0.26 0.41 13 1 0.00 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.16 0.03 14 1 0.02 0.02 -0.02 -0.01 -0.03 0.02 -0.07 -0.08 0.05 15 6 0.06 0.13 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 16 6 0.07 0.16 0.00 0.01 0.07 -0.05 0.00 0.00 0.00 17 6 0.07 0.15 0.01 -0.04 -0.05 -0.05 0.00 0.00 0.00 18 1 -0.13 -0.04 0.01 -0.11 0.05 -0.37 -0.01 0.00 -0.01 19 1 0.12 0.51 -0.31 -0.06 -0.42 0.36 0.00 -0.02 0.02 20 1 0.28 0.41 0.35 0.25 0.31 0.39 0.01 0.01 0.02 21 1 0.05 -0.14 -0.04 -0.10 0.05 -0.41 0.00 0.00 -0.02 22 8 -0.08 -0.19 -0.01 0.03 0.03 0.05 0.00 0.00 0.00 23 8 -0.08 -0.18 -0.01 0.00 -0.04 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1215.3712 1261.3162 1268.4104 Red. masses -- 1.0645 1.1157 1.1001 Frc consts -- 0.9264 1.0458 1.0428 IR Inten -- 5.6523 21.5802 24.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.02 -0.03 0.04 0.01 0.05 -0.06 -0.01 5 6 0.00 0.03 -0.03 0.04 0.00 -0.07 0.02 0.00 -0.04 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.09 0.06 -0.02 -0.01 0.02 -0.01 0.00 0.01 8 1 0.02 0.13 0.00 0.00 -0.02 0.00 0.00 0.04 0.01 9 1 0.22 -0.12 -0.22 -0.04 0.01 0.03 -0.01 0.00 0.01 10 1 -0.24 -0.15 0.17 0.30 -0.11 0.10 -0.43 0.33 -0.30 11 1 -0.11 0.43 0.07 -0.54 -0.01 0.25 -0.27 -0.10 0.13 12 1 0.16 -0.15 -0.21 0.00 -0.01 0.00 -0.01 0.02 0.02 13 1 0.01 0.37 0.13 0.17 -0.11 0.58 0.09 -0.14 0.31 14 1 -0.32 -0.24 0.35 0.08 -0.22 -0.27 0.00 0.52 0.32 15 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.02 -0.08 -0.05 0.00 -0.02 -0.02 0.03 19 1 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.02 0.01 0.03 0.01 -0.08 -0.03 0.01 -0.04 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1282.1617 1303.7121 1308.1948 Red. masses -- 1.1304 2.4613 1.6452 Frc consts -- 1.0949 2.4648 1.6589 IR Inten -- 3.0236 8.6824 23.4048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.06 0.04 -0.05 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.14 -0.15 0.12 0.02 0.01 -0.01 5 6 0.01 0.00 -0.01 0.02 0.24 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 -0.08 -0.01 0.01 0.01 -0.01 7 1 0.00 0.00 0.00 -0.15 -0.14 0.10 -0.02 -0.02 0.02 8 1 0.00 0.00 0.00 0.03 0.27 0.04 -0.01 -0.10 -0.01 9 1 -0.01 0.00 0.01 0.28 -0.12 -0.22 0.00 -0.01 0.00 10 1 0.02 0.01 -0.01 0.21 0.06 -0.11 -0.03 0.04 -0.03 11 1 -0.08 -0.01 0.04 0.03 -0.34 -0.04 -0.02 0.09 0.02 12 1 0.00 0.00 0.00 0.19 -0.22 -0.30 -0.06 0.06 0.09 13 1 0.03 -0.03 0.10 0.01 -0.25 -0.11 0.00 0.08 0.04 14 1 0.02 0.00 -0.03 0.21 0.16 -0.22 -0.01 0.02 0.04 15 6 -0.04 -0.08 -0.01 0.01 -0.01 0.03 0.03 -0.02 0.13 16 6 0.01 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.08 0.05 17 6 0.01 0.02 0.00 0.01 0.02 0.01 0.05 0.07 0.06 18 1 0.58 0.36 -0.08 -0.03 0.03 -0.15 -0.13 0.10 -0.58 19 1 0.01 0.03 -0.01 0.01 0.04 -0.04 0.03 0.19 -0.16 20 1 0.03 0.04 0.03 -0.03 -0.04 -0.04 -0.11 -0.14 -0.17 21 1 -0.13 0.68 0.13 -0.04 0.02 -0.15 -0.16 0.11 -0.61 22 8 -0.01 -0.03 0.00 0.00 0.02 -0.01 0.01 0.06 -0.04 23 8 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 -0.04 46 47 48 A A A Frequencies -- 1312.8740 1355.6049 1377.4768 Red. masses -- 1.3074 1.9141 2.4378 Frc consts -- 1.3277 2.0725 2.7253 IR Inten -- 1.7044 17.0835 1.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.02 0.02 -0.02 0.08 0.19 -0.02 2 6 -0.01 -0.07 -0.01 0.01 0.04 0.00 -0.10 -0.17 0.05 3 6 0.06 -0.02 -0.04 -0.07 -0.02 0.06 0.11 -0.03 -0.09 4 6 0.02 0.04 -0.02 0.13 0.04 -0.12 -0.03 0.02 0.02 5 6 0.01 0.03 -0.01 -0.04 0.16 0.06 -0.02 0.02 0.04 6 6 -0.03 0.05 0.06 0.02 -0.08 -0.04 0.06 -0.10 -0.09 7 1 0.30 0.28 -0.23 -0.18 -0.17 0.13 -0.26 -0.16 0.21 8 1 0.04 0.45 0.05 -0.03 -0.28 -0.03 -0.02 0.36 0.09 9 1 -0.29 0.18 0.24 0.00 -0.05 -0.02 -0.36 0.22 0.31 10 1 -0.15 -0.12 0.15 -0.23 -0.31 0.30 -0.09 -0.06 0.09 11 1 0.00 -0.19 -0.02 -0.03 -0.35 0.00 -0.01 0.09 0.02 12 1 0.20 -0.16 -0.28 -0.04 -0.02 0.02 -0.28 0.23 0.38 13 1 0.02 -0.24 -0.01 0.02 -0.52 0.06 -0.02 0.12 0.02 14 1 -0.15 -0.13 0.14 -0.21 -0.22 0.19 -0.07 -0.05 0.07 15 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.02 -0.08 0.00 0.01 -0.03 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1699.1770 1755.3897 1777.1465 Red. masses -- 7.5799 9.2167 9.0463 Frc consts -- 12.8940 16.7330 16.8332 IR Inten -- 16.8660 5.6712 3.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.31 -0.14 0.29 0.29 0.03 -0.29 2 6 0.00 0.00 0.00 -0.07 0.40 0.12 -0.15 0.37 0.18 3 6 0.00 0.00 0.00 0.18 -0.32 -0.19 0.19 -0.34 -0.21 4 6 0.00 0.00 0.00 -0.03 0.02 0.02 -0.03 0.03 0.03 5 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.03 -0.02 -0.03 6 6 0.00 0.00 0.00 0.30 -0.01 -0.33 -0.28 0.01 0.31 7 1 0.00 0.00 0.00 -0.14 0.07 0.17 -0.09 -0.24 0.01 8 1 0.00 0.00 0.00 -0.13 0.14 0.12 -0.16 -0.19 0.08 9 1 0.00 0.00 0.00 -0.08 -0.15 0.02 -0.13 -0.15 0.06 10 1 0.00 0.00 0.00 -0.15 -0.07 0.06 -0.13 -0.05 0.03 11 1 0.00 0.00 0.00 -0.05 0.08 0.00 0.04 -0.06 0.00 12 1 0.00 0.00 0.00 0.09 0.16 -0.03 -0.06 -0.19 -0.01 13 1 0.00 0.00 0.00 0.03 0.17 0.07 -0.03 -0.10 -0.07 14 1 0.00 0.00 0.00 -0.03 -0.03 0.09 -0.02 -0.03 0.07 15 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.10 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.14 0.06 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.21 0.31 0.24 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.38 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2558.0086 2642.0530 2658.6549 Red. masses -- 1.0756 1.0804 1.0879 Frc consts -- 4.1466 4.4435 4.5306 IR Inten -- 33.7331 3.6410 158.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.03 -0.03 0.00 -0.04 -0.03 0.00 -0.03 5 6 0.00 0.00 0.00 0.05 0.00 0.02 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 10 1 0.01 -0.09 -0.08 0.01 0.23 0.22 0.01 0.18 0.17 11 1 0.02 0.00 0.04 -0.17 0.03 -0.36 0.19 -0.03 0.42 12 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.01 13 1 0.02 0.00 -0.01 -0.45 -0.03 0.12 0.61 0.04 -0.16 14 1 -0.44 0.18 -0.30 0.43 -0.17 0.28 0.34 -0.14 0.22 15 6 -0.06 0.00 0.02 -0.04 0.01 0.01 -0.03 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.11 -0.03 0.10 -0.18 -0.05 0.13 -0.21 -0.06 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.77 0.16 -0.18 0.41 0.09 -0.09 0.24 0.05 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2683.8003 2723.5191 2727.1111 Red. masses -- 1.0546 1.0536 1.0478 Frc consts -- 4.4756 4.6046 4.5911 IR Inten -- 40.9467 11.6585 65.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.01 -0.05 -0.02 -0.01 0.02 0.02 5 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 8 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 9 1 -0.01 -0.01 0.00 -0.02 -0.05 0.01 0.02 0.05 -0.01 10 1 0.01 0.13 0.13 0.08 0.52 0.56 -0.04 -0.29 -0.31 11 1 0.02 0.00 0.04 -0.18 0.03 -0.33 -0.33 0.05 -0.60 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.01 13 1 0.07 0.00 -0.02 0.27 0.01 -0.05 0.54 0.03 -0.10 14 1 0.11 -0.05 0.07 -0.31 0.10 -0.23 0.14 -0.04 0.10 15 6 0.02 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.48 0.75 0.23 0.03 -0.05 -0.02 -0.02 0.02 0.01 19 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 20 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.27 0.03 -0.06 -0.14 -0.03 0.03 0.07 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2748.3754 2751.9847 2760.0476 Red. masses -- 1.0693 1.0689 1.0740 Frc consts -- 4.7589 4.7695 4.8203 IR Inten -- 70.3426 63.2703 87.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.04 -0.02 2 6 0.02 0.00 -0.02 0.02 -0.01 -0.02 -0.04 0.00 0.03 3 6 -0.01 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.01 -0.02 0.01 7 1 0.12 -0.31 -0.23 -0.09 0.23 0.17 -0.17 0.44 0.32 8 1 -0.33 0.00 0.25 -0.32 0.00 0.25 0.45 -0.01 -0.35 9 1 0.22 0.48 -0.09 0.25 0.54 -0.10 0.19 0.41 -0.07 10 1 0.00 0.03 0.03 0.00 0.03 0.03 0.00 0.02 0.02 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.27 0.52 -0.13 -0.28 -0.53 0.13 0.16 0.31 -0.08 13 1 0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 20 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2769.1729 2770.6245 2784.5678 Red. masses -- 1.0813 1.0759 1.0953 Frc consts -- 4.8852 4.8660 5.0037 IR Inten -- 63.2335 238.0238 133.4214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 0.49 0.36 0.02 -0.04 -0.03 -0.01 0.02 0.01 8 1 -0.46 0.01 0.35 0.04 0.00 -0.03 -0.01 0.00 0.01 9 1 -0.14 -0.31 0.05 0.01 0.03 -0.01 0.00 -0.01 0.00 10 1 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.30 -0.07 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.03 0.05 -0.03 -0.03 -0.04 17 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 -0.05 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 19 1 -0.03 -0.04 -0.06 -0.34 -0.41 -0.54 0.29 0.34 0.46 20 1 0.00 0.02 -0.02 0.07 0.48 -0.43 0.08 0.56 -0.50 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 895.129043437.098163573.49919 X 0.99998 0.00634 -0.00305 Y -0.00621 0.99914 0.04112 Z 0.00331 -0.04110 0.99915 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09676 0.02520 0.02424 Rotational constants (GHZ): 2.01618 0.52508 0.50503 Zero-point vibrational energy 466687.5 (Joules/Mol) 111.54099 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.17 27.07 58.34 83.39 90.78 (Kelvin) 177.00 220.10 341.40 391.24 583.48 630.48 715.32 794.43 1001.14 1028.53 1140.67 1147.19 1148.18 1186.82 1189.63 1289.85 1366.39 1373.14 1406.43 1408.16 1427.93 1485.17 1489.83 1504.74 1506.89 1508.09 1548.76 1612.60 1640.72 1657.70 1690.76 1698.22 1725.67 1731.85 1748.65 1814.75 1824.96 1844.74 1875.75 1882.20 1888.93 1950.41 1981.88 2444.73 2525.61 2556.91 3680.40 3801.32 3825.21 3861.39 3918.53 3923.70 3954.29 3959.49 3971.09 3984.22 3986.31 4006.37 Zero-point correction= 0.177752 (Hartree/Particle) Thermal correction to Energy= 0.189456 Thermal correction to Enthalpy= 0.190400 Thermal correction to Gibbs Free Energy= 0.135538 Sum of electronic and zero-point Energies= 0.118765 Sum of electronic and thermal Energies= 0.130469 Sum of electronic and thermal Enthalpies= 0.131413 Sum of electronic and thermal Free Energies= 0.076551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.885 40.844 115.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.776 Vibrational 117.108 34.883 43.724 Vibration 1 0.593 1.987 7.441 Vibration 2 0.593 1.986 6.755 Vibration 3 0.594 1.981 5.232 Vibration 4 0.596 1.974 4.525 Vibration 5 0.597 1.972 4.358 Vibration 6 0.610 1.930 3.052 Vibration 7 0.619 1.899 2.635 Vibration 8 0.656 1.784 1.823 Vibration 9 0.675 1.725 1.584 Vibration 10 0.771 1.458 0.943 Vibration 11 0.798 1.387 0.832 Vibration 12 0.853 1.256 0.665 Vibration 13 0.908 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.454067D-62 -62.342880 -143.549786 Total V=0 0.261298D+20 19.417136 44.709608 Vib (Bot) 0.518930D-76 -76.284891 -175.652454 Vib (Bot) 1 0.155515D+02 1.191771 2.744154 Vib (Bot) 2 0.110093D+02 1.041760 2.398740 Vib (Bot) 3 0.510231D+01 0.707767 1.629693 Vib (Bot) 4 0.356360D+01 0.551889 1.270772 Vib (Bot) 5 0.327156D+01 0.514755 1.185266 Vib (Bot) 6 0.165995D+01 0.220096 0.506789 Vib (Bot) 7 0.132433D+01 0.121995 0.280903 Vib (Bot) 8 0.827380D+00 -0.082295 -0.189491 Vib (Bot) 9 0.710025D+00 -0.148727 -0.342456 Vib (Bot) 10 0.437717D+00 -0.358807 -0.826184 Vib (Bot) 11 0.395058D+00 -0.403340 -0.928724 Vib (Bot) 12 0.331403D+00 -0.479644 -1.104421 Vib (Bot) 13 0.283629D+00 -0.547249 -1.260088 Vib (V=0) 0.298624D+06 5.475124 12.606940 Vib (V=0) 1 0.160595D+02 1.205732 2.776300 Vib (V=0) 2 0.115206D+02 1.061477 2.444141 Vib (V=0) 3 0.562675D+01 0.750257 1.727532 Vib (V=0) 4 0.409851D+01 0.612626 1.410623 Vib (V=0) 5 0.380955D+01 0.580873 1.337510 Vib (V=0) 6 0.223362D+01 0.349010 0.803624 Vib (V=0) 7 0.191557D+01 0.282298 0.650015 Vib (V=0) 8 0.146673D+01 0.166349 0.383032 Vib (V=0) 9 0.136841D+01 0.136216 0.313649 Vib (V=0) 10 0.116453D+01 0.066149 0.152315 Vib (V=0) 11 0.113724D+01 0.055851 0.128601 Vib (V=0) 12 0.109986D+01 0.041336 0.095180 Vib (V=0) 13 0.107484D+01 0.031345 0.072175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.118695D+07 6.074432 13.986897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002062 -0.000000764 0.000000134 2 6 0.000000803 0.000000441 -0.000000480 3 6 -0.000001201 0.000000831 -0.000001864 4 6 0.000000962 -0.000007006 0.000002495 5 6 -0.000001846 0.000003189 0.000003893 6 6 0.000002621 0.000002428 -0.000000927 7 1 0.000000574 0.000000020 0.000000214 8 1 0.000000018 -0.000000181 -0.000000062 9 1 0.000000823 -0.000000694 0.000000629 10 1 -0.000000961 0.000000717 -0.000001293 11 1 0.000001434 -0.000001261 -0.000000966 12 1 -0.000000643 -0.000001492 0.000000009 13 1 -0.000001885 0.000001853 -0.000000360 14 1 -0.000000288 0.000006336 -0.000001157 15 6 0.000006827 -0.000001926 0.000008013 16 6 0.000003687 -0.000004508 -0.000001480 17 6 -0.000006051 0.000000391 0.000000695 18 1 -0.000000814 -0.000001320 -0.000002416 19 1 -0.000001213 0.000002105 0.000001506 20 1 0.000003304 0.000000136 -0.000000782 21 1 -0.000002703 -0.000003455 -0.000000106 22 8 -0.000004639 0.000004389 -0.000002928 23 8 0.000003255 -0.000000229 -0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008013 RMS 0.000002621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004935 RMS 0.000001063 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00011 0.00024 0.00072 0.00204 Eigenvalues --- 0.00269 0.00483 0.00589 0.00654 0.00860 Eigenvalues --- 0.00990 0.01548 0.01939 0.02134 0.02338 Eigenvalues --- 0.02365 0.02608 0.02729 0.02775 0.03336 Eigenvalues --- 0.03684 0.03772 0.04112 0.04923 0.05719 Eigenvalues --- 0.05955 0.06191 0.06706 0.07459 0.08264 Eigenvalues --- 0.08309 0.10342 0.10539 0.10714 0.10899 Eigenvalues --- 0.12939 0.13910 0.14464 0.17075 0.19809 Eigenvalues --- 0.21636 0.23462 0.24354 0.24494 0.25091 Eigenvalues --- 0.25329 0.25642 0.26456 0.26850 0.27081 Eigenvalues --- 0.27660 0.28130 0.29578 0.31343 0.32602 Eigenvalues --- 0.33609 0.37113 0.38688 0.41464 0.42192 Eigenvalues --- 0.67270 0.68316 0.72700 Angle between quadratic step and forces= 72.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109227 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 0.00000 0.00000 0.00000 0.00000 2.76729 R2 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R3 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R4 2.53639 0.00000 0.00000 0.00000 0.00000 2.53639 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.83669 0.00000 0.00000 0.00000 0.00000 2.83669 R7 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R8 2.91072 0.00000 0.00000 0.00001 0.00001 2.91073 R9 2.09225 0.00000 0.00000 0.00001 0.00001 2.09225 R10 2.11520 0.00000 0.00000 -0.00002 -0.00002 2.11518 R11 2.83576 0.00000 0.00000 0.00001 0.00001 2.83577 R12 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10005 R13 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 R14 2.05450 0.00000 0.00000 -0.00001 -0.00001 2.05450 R15 4.29266 0.00000 0.00000 -0.00063 -0.00063 4.29203 R16 2.98128 0.00000 0.00000 -0.00008 -0.00008 2.98120 R17 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R18 2.09457 0.00000 0.00000 0.00001 0.00001 2.09457 R19 2.75342 0.00000 0.00000 -0.00003 -0.00003 2.75339 R20 2.75782 0.00000 0.00000 0.00001 0.00001 2.75782 R21 2.54246 0.00000 0.00000 0.00000 0.00000 2.54247 R22 2.01961 0.00000 0.00000 0.00000 0.00000 2.01960 R23 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R24 2.01808 0.00000 0.00000 0.00000 0.00000 2.01808 R25 2.65411 0.00000 0.00000 -0.00001 -0.00001 2.65410 A1 2.10510 0.00000 0.00000 0.00001 0.00001 2.10511 A2 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 A3 2.13627 0.00000 0.00000 0.00000 0.00000 2.13626 A4 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A5 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 A6 2.13550 0.00000 0.00000 0.00000 0.00000 2.13550 A7 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A8 2.13567 0.00000 0.00000 -0.00001 -0.00001 2.13566 A9 2.01868 0.00000 0.00000 0.00000 0.00000 2.01869 A10 1.98524 0.00000 0.00000 0.00000 0.00000 1.98524 A11 1.92527 0.00000 0.00000 -0.00001 -0.00001 1.92526 A12 1.88460 0.00000 0.00000 0.00003 0.00003 1.88463 A13 1.90976 0.00000 0.00000 -0.00001 -0.00001 1.90975 A14 1.90377 0.00000 0.00000 -0.00002 -0.00002 1.90374 A15 1.85005 0.00000 0.00000 0.00002 0.00002 1.85007 A16 1.98184 0.00000 0.00000 0.00000 0.00000 1.98183 A17 1.91450 0.00000 0.00000 -0.00001 -0.00001 1.91449 A18 1.90656 0.00000 0.00000 -0.00001 -0.00001 1.90655 A19 1.88723 0.00000 0.00000 -0.00001 -0.00001 1.88722 A20 1.92209 0.00000 0.00000 0.00000 0.00000 1.92209 A21 1.84671 0.00000 0.00000 0.00004 0.00004 1.84675 A22 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A23 2.13475 0.00000 0.00000 0.00001 0.00001 2.13475 A24 2.01649 0.00000 0.00000 0.00000 0.00000 2.01648 A25 2.65348 0.00000 0.00000 -0.00083 -0.00083 2.65264 A26 2.57445 0.00000 0.00000 0.00118 0.00118 2.57564 A27 2.03500 0.00000 0.00000 -0.00005 -0.00005 2.03496 A28 1.89321 0.00000 0.00000 0.00002 0.00002 1.89323 A29 1.89297 0.00000 0.00000 0.00001 0.00001 1.89298 A30 1.89468 0.00000 0.00000 0.00004 0.00004 1.89472 A31 1.88542 0.00000 0.00000 -0.00003 -0.00003 1.88540 A32 1.85455 0.00000 0.00000 0.00001 0.00001 1.85456 A33 2.38482 0.00000 0.00000 -0.00002 -0.00002 2.38481 A34 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93150 A35 1.96685 0.00000 0.00000 0.00002 0.00002 1.96687 A36 2.38601 0.00000 0.00000 -0.00003 -0.00003 2.38598 A37 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A38 1.96790 0.00000 0.00000 0.00003 0.00003 1.96792 A39 2.74413 0.00000 0.00000 -0.00112 -0.00112 2.74300 A40 1.85557 0.00000 0.00000 0.00000 0.00000 1.85558 A41 1.81080 0.00000 0.00000 0.00103 0.00102 1.81183 A42 1.91442 0.00000 0.00000 0.00108 0.00108 1.91550 A43 1.85385 0.00000 0.00000 -0.00001 -0.00001 1.85384 D1 -0.17684 0.00000 0.00000 -0.00001 -0.00001 -0.17685 D2 2.96132 0.00000 0.00000 0.00001 0.00001 2.96133 D3 2.96349 0.00000 0.00000 -0.00002 -0.00002 2.96347 D4 -0.18153 0.00000 0.00000 0.00000 0.00000 -0.18153 D5 -0.02242 0.00000 0.00000 -0.00001 -0.00001 -0.02244 D6 -3.13376 0.00000 0.00000 -0.00003 -0.00003 -3.13379 D7 3.12050 0.00000 0.00000 0.00000 0.00000 3.12050 D8 0.00917 0.00000 0.00000 -0.00002 -0.00002 0.00914 D9 -0.02725 0.00000 0.00000 0.00003 0.00003 -0.02722 D10 -3.13909 0.00000 0.00000 0.00005 0.00005 -3.13905 D11 3.11796 0.00000 0.00000 0.00001 0.00001 3.11797 D12 0.00612 0.00000 0.00000 0.00003 0.00003 0.00614 D13 0.38844 0.00000 0.00000 -0.00003 -0.00003 0.38841 D14 2.54180 0.00000 0.00000 -0.00005 -0.00005 2.54175 D15 -1.72708 0.00000 0.00000 -0.00003 -0.00003 -1.72710 D16 -2.78102 0.00000 0.00000 -0.00005 -0.00005 -2.78107 D17 -0.62767 0.00000 0.00000 -0.00007 -0.00007 -0.62774 D18 1.38664 0.00000 0.00000 -0.00004 -0.00004 1.38660 D19 -0.53828 0.00000 0.00000 0.00002 0.00002 -0.53827 D20 1.57532 0.00000 0.00000 -0.00001 -0.00001 1.57531 D21 -2.69107 0.00000 0.00000 0.00003 0.00003 -2.69104 D22 -2.70007 0.00000 0.00000 0.00004 0.00004 -2.70003 D23 -0.58647 0.00000 0.00000 0.00002 0.00002 -0.58645 D24 1.43033 0.00000 0.00000 0.00005 0.00005 1.43038 D25 1.56651 0.00000 0.00000 0.00004 0.00004 1.56655 D26 -2.60308 0.00000 0.00000 0.00002 0.00002 -2.60306 D27 -0.58628 0.00000 0.00000 0.00005 0.00005 -0.58623 D28 2.55890 0.00000 0.00000 -0.00020 -0.00020 2.55870 D29 0.39349 0.00000 0.00000 -0.00021 -0.00021 0.39327 D30 -1.66115 0.00000 0.00000 -0.00020 -0.00020 -1.66135 D31 0.38298 0.00000 0.00000 0.00000 0.00000 0.38299 D32 -2.78695 0.00000 0.00000 0.00002 0.00002 -2.78693 D33 -1.74584 0.00000 0.00000 0.00002 0.00002 -1.74582 D34 1.36741 0.00000 0.00000 0.00004 0.00004 1.36746 D35 2.52725 0.00000 0.00000 -0.00001 -0.00001 2.52723 D36 -0.64269 0.00000 0.00000 0.00001 0.00001 -0.64268 D37 0.58062 0.00000 0.00000 0.00225 0.00225 0.58287 D38 -1.60721 0.00000 0.00000 0.00226 0.00226 -1.60495 D39 2.64042 0.00000 0.00000 0.00226 0.00226 2.64267 D40 -0.13846 0.00000 0.00000 -0.00382 -0.00382 -0.14227 D41 1.83618 0.00000 0.00000 -0.00286 -0.00286 1.83331 D42 0.50891 0.00000 0.00000 -0.00211 -0.00211 0.50680 D43 1.59197 0.00000 0.00000 0.00079 0.00079 1.59276 D44 -2.54775 0.00000 0.00000 0.00082 0.00082 -2.54693 D45 -0.54372 0.00000 0.00000 0.00083 0.00083 -0.54288 D46 -2.03648 0.00000 0.00000 -0.00010 -0.00010 -2.03657 D47 2.01976 0.00000 0.00000 -0.00008 -0.00008 2.01968 D48 -0.00433 0.00000 0.00000 -0.00007 -0.00007 -0.00440 D49 -2.22978 0.00000 0.00000 0.00177 0.00177 -2.22801 D50 2.03546 0.00000 0.00000 0.00011 0.00011 2.03558 D51 -0.00922 0.00000 0.00000 0.00170 0.00170 -0.00752 D52 -2.02717 0.00000 0.00000 0.00004 0.00004 -2.02712 D53 2.02110 0.00000 0.00000 0.00174 0.00174 2.02284 D54 0.00316 0.00000 0.00000 0.00008 0.00008 0.00324 D55 -0.00669 0.00000 0.00000 0.00022 0.00022 -0.00647 D56 3.13761 0.00000 0.00000 0.00010 0.00010 3.13771 D57 3.13681 0.00000 0.00000 0.00013 0.00013 3.13694 D58 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D59 0.00403 0.00000 0.00000 0.00004 0.00004 0.00407 D60 -3.13615 0.00000 0.00000 -0.00002 -0.00002 -3.13617 D61 -1.94736 0.00000 0.00000 -0.00173 -0.00173 -1.94909 D62 -0.00077 0.00000 0.00000 -0.00006 -0.00006 -0.00083 D63 1.19624 0.00000 0.00000 -0.00182 -0.00182 1.19443 D64 -3.14036 0.00000 0.00000 -0.00015 -0.00015 -3.14050 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005648 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-1.470350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|MMN115|18-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 2 reactants opt pm6||0,1|C,1.0761112319,0.7912675998,-0.8568692585|C, 0.493025467,-0.2945960954,-1.6476532812|C,-0.7985842531,-0.6297789566, -1.5030817766|C,-1.6917337572,0.0582281274,-0.5119848948|C,-1.19995868 94,1.4590978909,-0.1018603093|C,0.29373139,1.6011065321,-0.1261284507| H,2.1568578383,0.9022807382,-0.8927195515|H,1.1512671536,-0.8029717863 ,-2.3481290048|H,-1.2588310767,-1.432004162,-2.0737891962|H,-2.7223801 178,0.1316962452,-0.9097226443|H,-1.6310272129,2.2222030113,-0.7851162 308|H,0.6963451034,2.4198057226,0.4651652849|H,-1.591402119,1.70318332 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Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 12:42:00 2017.