Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_P_optmin _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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.993 0.48017 -0.19532 C 1.10922 -0.15134 -1.56679 C 2.42212 0.37792 -2.2092 C 2.42203 1.92447 -2.20899 C 1.10907 2.45341 -1.56645 C 0.99292 1.82152 -0.19514 H 0.91961 -0.15884 0.66999 H 1.09254 -1.25741 -1.52119 H 3.28664 -0.00472 -1.63823 H 3.2865 2.30706 -1.63792 H 1.09226 3.55947 -1.52055 H 0.91945 2.46029 0.67034 H 2.53269 2.31673 -3.23366 H 2.53282 -0.01405 -3.23397 C -0.04705 1.9304 -2.46231 C -0.04696 0.37177 -2.46251 C -1.94134 1.15083 -1.31776 H -0.02866 2.38478 -3.47063 H -0.02853 -0.08235 -3.47095 H -3.00558 1.15081 -1.59157 H -1.72001 1.15071 -0.24055 O -1.33971 2.30326 -1.9377 O -1.33958 -0.00138 -1.93799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5545 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5466 estimate D2E/DX2 ! ! R8 R(3,9) 1.1045 estimate D2E/DX2 ! ! R9 R(3,14) 1.1028 estimate D2E/DX2 ! ! R10 R(4,5) 1.5545 estimate D2E/DX2 ! ! R11 R(4,10) 1.1045 estimate D2E/DX2 ! ! R12 R(4,13) 1.1028 estimate D2E/DX2 ! ! R13 R(5,6) 1.5143 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,15) 1.5533 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.5586 estimate D2E/DX2 ! ! R18 R(15,18) 1.1061 estimate D2E/DX2 ! ! R19 R(15,22) 1.444 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,23) 1.444 estimate D2E/DX2 ! ! R22 R(17,20) 1.0989 estimate D2E/DX2 ! ! R23 R(17,21) 1.0997 estimate D2E/DX2 ! ! R24 R(17,22) 1.4403 estimate D2E/DX2 ! ! R25 R(17,23) 1.4403 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6543 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0068 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.3389 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2835 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.2195 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.9467 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.7086 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.0027 estimate D2E/DX2 ! ! A9 A(8,2,16) 110.4255 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.8991 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.2386 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.3529 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.269 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.829 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.1816 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.8991 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.2691 estimate D2E/DX2 ! ! A18 A(3,4,13) 110.8291 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.2386 estimate D2E/DX2 ! ! A20 A(5,4,13) 110.3528 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.1816 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.2833 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.7087 estimate D2E/DX2 ! ! A24 A(4,5,15) 106.0026 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.2195 estimate D2E/DX2 ! ! A26 A(6,5,15) 108.9469 estimate D2E/DX2 ! ! A27 A(11,5,15) 110.4255 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6543 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.3389 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.0068 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6784 estimate D2E/DX2 ! ! A32 A(5,15,18) 112.0286 estimate D2E/DX2 ! ! A33 A(5,15,22) 111.7039 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2466 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9695 estimate D2E/DX2 ! ! A36 A(18,15,22) 103.8858 estimate D2E/DX2 ! ! A37 A(2,16,15) 109.6785 estimate D2E/DX2 ! ! A38 A(2,16,19) 112.0285 estimate D2E/DX2 ! ! A39 A(2,16,23) 111.7039 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2466 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9696 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8858 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0387 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.2964 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.2964 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7335 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7334 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.2738 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8869 estimate D2E/DX2 ! ! A50 A(16,23,17) 108.8869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6545 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2831 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -56.6806 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.3528 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.7096 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 123.3121 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.992 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9921 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.7434 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.3573 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -177.2651 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -178.1205 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.0197 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 59.3578 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 61.5513 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -177.348 estimate D2E/DX2 ! ! D19 D(16,2,3,14) -60.9704 estimate D2E/DX2 ! ! D20 D(1,2,16,15) 53.7607 estimate D2E/DX2 ! ! D21 D(1,2,16,19) -178.2742 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -62.1905 estimate D2E/DX2 ! ! D23 D(3,2,16,15) -61.4048 estimate D2E/DX2 ! ! D24 D(3,2,16,19) 66.5602 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -177.356 estimate D2E/DX2 ! ! D26 D(8,2,16,15) 177.4359 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -54.5991 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 61.4847 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0003 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.4795 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -122.2398 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.48 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0002 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 117.2804 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 122.2394 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -117.2809 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -0.0002 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.7438 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 178.1208 estimate D2E/DX2 ! ! D40 D(3,4,5,15) -61.551 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.357 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 57.0199 estimate D2E/DX2 ! ! D43 D(10,4,5,15) 177.3482 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 177.2655 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -59.3575 estimate D2E/DX2 ! ! D46 D(13,4,5,15) 60.9707 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.6544 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 122.3529 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.2832 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -0.7095 estimate D2E/DX2 ! ! D51 D(15,5,6,1) 56.6806 estimate D2E/DX2 ! ! D52 D(15,5,6,12) -123.3121 estimate D2E/DX2 ! ! D53 D(4,5,15,16) 61.4054 estimate D2E/DX2 ! ! D54 D(4,5,15,18) -66.5597 estimate D2E/DX2 ! ! D55 D(4,5,15,22) 177.3565 estimate D2E/DX2 ! ! D56 D(6,5,15,16) -53.7601 estimate D2E/DX2 ! ! D57 D(6,5,15,18) 178.2748 estimate D2E/DX2 ! ! D58 D(6,5,15,22) 62.191 estimate D2E/DX2 ! ! D59 D(11,5,15,16) -177.4354 estimate D2E/DX2 ! ! D60 D(11,5,15,18) 54.5996 estimate D2E/DX2 ! ! D61 D(11,5,15,22) -61.4842 estimate D2E/DX2 ! ! D62 D(5,15,16,2) -0.0004 estimate D2E/DX2 ! ! D63 D(5,15,16,19) -126.7232 estimate D2E/DX2 ! ! D64 D(5,15,16,23) 120.1431 estimate D2E/DX2 ! ! D65 D(18,15,16,2) 126.7224 estimate D2E/DX2 ! ! D66 D(18,15,16,19) -0.0004 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -113.1341 estimate D2E/DX2 ! ! D68 D(22,15,16,2) -120.1439 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 113.1333 estimate D2E/DX2 ! ! D70 D(22,15,16,23) -0.0004 estimate D2E/DX2 ! ! D71 D(5,15,22,17) -103.9794 estimate D2E/DX2 ! ! D72 D(16,15,22,17) 14.81 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 135.0741 estimate D2E/DX2 ! ! D74 D(2,16,23,17) 103.9802 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -14.8093 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -135.0734 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -138.8449 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 94.274 estimate D2E/DX2 ! ! D79 D(23,17,22,15) -24.3069 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 138.8446 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -94.2744 estimate D2E/DX2 ! ! D82 D(22,17,23,16) 24.3066 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 0.993003 0.480167 -0.195320 2 6 0 1.109219 -0.151342 -1.566791 3 6 0 2.422116 0.377919 -2.209200 4 6 0 2.422028 1.924470 -2.208992 5 6 0 1.109067 2.453409 -1.566446 6 6 0 0.992924 1.821523 -0.195143 7 1 0 0.919607 -0.158842 0.669993 8 1 0 1.092539 -1.257413 -1.521187 9 1 0 3.286638 -0.004722 -1.638234 10 1 0 3.286504 2.307057 -1.637920 11 1 0 1.092258 3.559466 -1.520549 12 1 0 0.919452 2.460294 0.670339 13 1 0 2.532693 2.316731 -3.233659 14 1 0 2.532822 -0.014053 -3.233973 15 6 0 -0.047048 1.930404 -2.462309 16 6 0 -0.046961 0.371766 -2.462510 17 6 0 -1.941341 1.150833 -1.317759 18 1 0 -0.028659 2.384779 -3.470627 19 1 0 -0.028528 -0.082347 -3.470946 20 1 0 -3.005584 1.150806 -1.591567 21 1 0 -1.720014 1.150710 -0.240549 22 8 0 -1.339713 2.303265 -1.937700 23 8 0 -1.339581 -0.001376 -1.937988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.471544 1.554511 0.000000 4 C 2.860594 2.538678 1.546551 0.000000 5 C 2.405648 2.604751 2.538679 1.554512 0.000000 6 C 1.341356 2.405647 2.860596 2.471543 1.514345 7 H 1.078186 2.244819 3.291717 3.858240 3.444040 8 H 2.187925 1.107136 2.217081 3.516390 3.711135 9 H 2.752795 2.183519 1.104452 2.189771 3.284719 10 H 3.267839 3.284715 2.189772 1.104452 2.183520 11 H 3.353829 3.711135 3.516391 2.217082 1.107136 12 H 2.162332 3.444039 3.858242 3.291715 2.244818 13 H 3.869770 3.300926 2.195617 1.102750 2.196586 14 H 3.442195 2.196586 1.102750 2.195617 3.300923 15 C 2.885157 2.544125 2.927635 2.482044 1.553289 16 C 2.496683 1.553289 2.482045 2.927639 2.544124 17 C 3.212481 3.326198 4.520157 4.520155 3.326190 18 H 3.924153 3.369164 3.409543 2.794544 2.219242 19 H 3.477021 2.219242 2.794549 3.409555 3.369169 20 H 4.288119 4.315994 5.517133 5.517132 4.315989 21 H 2.795020 3.385087 4.650810 4.650805 3.385074 22 O 3.435278 3.487110 4.234622 3.790486 2.481309 23 O 2.951224 2.481310 3.790486 4.234623 3.487103 6 7 8 9 10 6 C 0.000000 7 H 2.162332 0.000000 8 H 3.353828 2.457241 0.000000 9 H 3.267844 3.309758 2.529230 0.000000 10 H 2.752791 4.124236 4.187189 2.311779 0.000000 11 H 2.187925 4.319039 4.816879 4.187194 2.529233 12 H 1.078186 2.619136 4.319038 4.124243 3.309755 13 H 3.442194 4.895815 4.216765 2.915983 1.764853 14 H 3.869769 4.226627 2.560077 1.764854 2.915986 15 C 2.496686 3.887247 3.513765 3.941735 3.454570 16 C 2.885153 3.320900 2.199721 3.454570 3.941737 17 C 3.212476 3.721751 3.878848 5.363746 5.363741 18 H 3.477022 4.951156 4.280533 4.478680 3.788821 19 H 3.924152 4.248787 2.537544 3.788824 4.478691 20 H 4.288115 4.715608 4.753849 6.397615 6.397612 21 H 2.795011 3.084090 3.917849 5.324952 5.324942 22 O 2.951233 4.238698 4.332177 5.178765 4.635921 23 O 3.435265 3.454025 2.768855 4.635921 5.178761 11 12 13 14 15 11 H 0.000000 12 H 2.457241 0.000000 13 H 2.560076 4.226625 0.000000 14 H 4.216762 4.895815 2.330784 0.000000 15 C 2.199721 3.320902 2.720164 3.321462 0.000000 16 C 3.513765 3.887241 3.321472 2.720164 1.558638 17 C 3.878835 3.721741 5.004695 5.004695 2.346502 18 H 2.537548 4.248790 2.573190 3.517326 1.106119 19 H 4.280539 4.951154 3.517347 2.573195 2.251412 20 H 4.753840 4.715600 5.893077 5.893075 3.181022 21 H 3.917828 3.084073 5.329524 5.329529 2.888417 22 O 2.768852 3.454034 4.083530 4.695403 1.444030 23 O 4.332169 4.238681 4.695412 4.083533 2.382714 16 17 18 19 20 16 C 0.000000 17 C 2.346503 0.000000 18 H 2.251412 3.133020 0.000000 19 H 1.106120 3.133018 2.467126 0.000000 20 H 3.181021 1.098901 3.730367 3.730361 0.000000 21 H 2.888420 1.099712 3.849287 3.849288 1.864924 22 O 2.382713 1.440272 2.018755 3.124291 2.055017 23 O 1.444031 1.440272 3.124297 2.018756 2.055017 21 22 23 21 H 0.000000 22 O 2.086464 0.000000 23 O 2.086464 2.304641 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 0.602064 -0.670688 1.470007 2 6 0 0.724285 -1.302376 0.099141 3 6 0 2.040029 -0.773269 -0.537545 4 6 0 2.040027 0.773282 -0.537532 5 6 0 0.724278 1.302375 0.099157 6 6 0 0.602059 0.670668 1.470015 7 1 0 0.524821 -1.309583 2.335068 8 1 0 0.707342 -2.408440 0.144810 9 1 0 2.902006 -1.155886 0.037272 10 1 0 2.902000 1.155893 0.037295 11 1 0 0.707328 2.408439 0.144841 12 1 0 0.524811 1.309553 2.335084 13 1 0 2.155227 1.165408 -1.561751 14 1 0 2.155227 -1.165376 -1.561771 15 6 0 -0.427909 0.779321 -0.801724 16 6 0 -0.427908 -0.779317 -0.801729 17 6 0 -2.327269 0.000000 0.334567 18 1 0 -0.405053 1.233568 -1.810009 19 1 0 -0.405058 -1.233558 -1.810017 20 1 0 -3.390296 -0.000003 0.056074 21 1 0 -2.110690 0.000000 1.412742 22 8 0 -1.722852 1.152320 -0.282862 23 8 0 -1.722847 -1.152321 -0.282860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267696 1.1685146 1.0611532 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 387.9884016505 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) = -0.114056311259 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159088 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 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 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 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899112 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862706 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 0.862706 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865739 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483917 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483917 Mulliken charges: 1 1 C -0.159087 2 C -0.122503 3 C -0.271158 4 C -0.271158 5 C -0.122503 6 C -0.159088 7 H 0.145401 8 H 0.141026 9 H 0.141386 10 H 0.141386 11 H 0.141026 12 H 0.145401 13 H 0.132150 14 H 0.132150 15 C 0.100888 16 C 0.100888 17 C 0.226701 18 H 0.137294 19 H 0.137294 20 H 0.134261 21 H 0.116078 22 O -0.483917 23 O -0.483917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013686 2 C 0.018524 3 C 0.002378 4 C 0.002378 5 C 0.018524 6 C -0.013688 15 C 0.238182 16 C 0.238182 17 C 0.477040 22 O -0.483917 23 O -0.483917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2730 Y= 0.0000 Z= -0.0429 Tot= 2.2734 N-N= 3.879884016505D+02 E-N=-6.995790075120D+02 KE=-3.767441271558D+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 -0.000015271 -0.000007435 -0.000003724 2 6 -0.000014267 -0.000001382 -0.000009150 3 6 0.000000893 -0.000001199 0.000021755 4 6 0.000000579 0.000001689 0.000021675 5 6 -0.000013552 0.000001274 -0.000009668 6 6 -0.000015513 0.000007342 -0.000003473 7 1 -0.000001794 0.000000643 -0.000002343 8 1 -0.000000610 0.000000565 -0.000000584 9 1 -0.000003440 0.000000678 0.000001598 10 1 -0.000003526 -0.000000781 0.000001604 11 1 -0.000000568 -0.000000640 -0.000000604 12 1 -0.000001759 -0.000000528 -0.000002226 13 1 0.000000963 -0.000000823 0.000004845 14 1 0.000000947 0.000000719 0.000004794 15 6 -0.000032730 0.000007388 -0.000035157 16 6 -0.000032781 -0.000007864 -0.000035739 17 6 0.000048548 -0.000000311 0.000033460 18 1 0.000004071 -0.000003617 -0.000000966 19 1 0.000004037 0.000003807 -0.000000701 20 1 0.000384464 0.000000053 0.000094474 21 1 -0.000056864 0.000000094 -0.000373021 22 8 -0.000126061 -0.000215173 0.000146625 23 8 -0.000125764 0.000215502 0.000146526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384464 RMS 0.000083151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395878 RMS 0.000057317 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07306 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25529 0.25752 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35838 0.36012 0.36214 0.36214 Eigenvalues --- 0.38973 0.39092 0.50960 RFO step: Lambda=-2.21764994D-06 EMin= 3.63877917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00117944 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R2 2.53480 -0.00001 0.00000 0.00003 0.00003 2.53483 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.93760 -0.00001 0.00000 -0.00006 -0.00006 2.93754 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R7 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R8 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R9 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R10 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R11 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R12 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R13 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R14 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R15 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R16 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R17 2.94540 -0.00005 0.00000 0.00007 0.00007 2.94547 R18 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 R19 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 R20 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 R21 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 R22 2.07662 -0.00040 0.00000 -0.00117 -0.00117 2.07545 R23 2.07815 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R24 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72093 R25 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72093 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A3 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A4 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A5 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A6 1.90148 -0.00002 0.00000 -0.00027 -0.00027 1.90121 A7 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A8 1.85010 0.00002 0.00000 0.00033 0.00033 1.85042 A9 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A10 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A11 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A12 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A13 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A14 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A15 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A16 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A17 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A18 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A19 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A20 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A21 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A22 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A23 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A24 1.85010 0.00002 0.00000 0.00033 0.00033 1.85042 A25 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A26 1.90148 -0.00002 0.00000 -0.00027 -0.00027 1.90121 A27 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A28 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A29 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A30 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A31 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A32 1.95527 0.00002 0.00000 0.00033 0.00033 1.95560 A33 1.94960 -0.00004 0.00000 -0.00073 -0.00073 1.94887 A34 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A35 1.83206 -0.00002 0.00000 -0.00018 -0.00018 1.83188 A36 1.81315 0.00004 0.00000 0.00034 0.00034 1.81349 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A38 1.95527 0.00002 0.00000 0.00033 0.00033 1.95560 A39 1.94960 -0.00004 0.00000 -0.00073 -0.00073 1.94887 A40 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A41 1.83206 -0.00002 0.00000 -0.00018 -0.00018 1.83188 A42 1.81315 0.00004 0.00000 0.00034 0.00034 1.81349 A43 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A44 1.87268 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A45 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A46 1.91521 -0.00002 0.00000 0.00002 0.00002 1.91524 A47 1.91521 -0.00002 0.00000 0.00002 0.00002 1.91523 A48 1.85483 0.00014 0.00000 0.00019 0.00019 1.85502 A49 1.90044 -0.00006 0.00000 -0.00032 -0.00032 1.90011 A50 1.90044 -0.00006 0.00000 -0.00032 -0.00032 1.90011 D1 1.00626 0.00001 0.00000 0.00001 0.00001 1.00627 D2 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D3 -0.98926 0.00000 0.00000 -0.00022 -0.00022 -0.98949 D4 -2.13546 0.00000 0.00000 -0.00004 -0.00004 -2.13550 D5 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D6 2.15220 -0.00001 0.00000 -0.00027 -0.00027 2.15194 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14141 D9 -3.14146 0.00000 0.00000 0.00005 0.00005 -3.14141 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95545 0.00000 0.00000 -0.00002 -0.00002 -0.95548 D12 1.15815 0.00000 0.00000 -0.00006 -0.00006 1.15809 D13 -3.09386 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D14 -3.10879 0.00000 0.00000 0.00001 0.00001 -3.10878 D15 -0.99518 0.00000 0.00000 -0.00003 -0.00003 -0.99521 D16 1.03599 0.00000 0.00000 -0.00004 -0.00004 1.03595 D17 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D18 -3.09531 -0.00001 0.00000 -0.00023 -0.00023 -3.09553 D19 -1.06413 -0.00001 0.00000 -0.00024 -0.00024 -1.06437 D20 0.93830 0.00000 0.00000 0.00020 0.00020 0.93850 D21 -3.11147 0.00001 0.00000 0.00069 0.00069 -3.11079 D22 -1.08543 0.00005 0.00000 0.00086 0.00086 -1.08457 D23 -1.07172 0.00001 0.00000 0.00020 0.00020 -1.07152 D24 1.16170 0.00002 0.00000 0.00069 0.00069 1.16238 D25 -3.09545 0.00005 0.00000 0.00086 0.00086 -3.09459 D26 3.09684 -0.00001 0.00000 -0.00001 -0.00001 3.09683 D27 -0.95293 0.00000 0.00000 0.00048 0.00048 -0.95245 D28 1.07311 0.00003 0.00000 0.00065 0.00065 1.07376 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10276 0.00000 0.00000 -0.00005 -0.00005 2.10271 D31 -2.13349 0.00000 0.00000 -0.00005 -0.00005 -2.13353 D32 -2.10277 0.00000 0.00000 0.00006 0.00006 -2.10272 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.04693 0.00000 0.00000 0.00001 0.00001 2.04694 D35 2.13348 0.00000 0.00000 0.00005 0.00005 2.13353 D36 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95546 0.00000 0.00000 0.00002 0.00002 0.95548 D39 3.10879 0.00000 0.00000 -0.00001 -0.00001 3.10878 D40 -1.07427 0.00002 0.00000 0.00019 0.00019 -1.07408 D41 -1.15815 0.00000 0.00000 0.00006 0.00006 -1.15809 D42 0.99519 0.00000 0.00000 0.00003 0.00003 0.99521 D43 3.09531 0.00001 0.00000 0.00023 0.00023 3.09553 D44 3.09387 0.00000 0.00000 0.00007 0.00007 3.09393 D45 -1.03598 0.00000 0.00000 0.00004 0.00004 -1.03595 D46 1.06414 0.00001 0.00000 0.00024 0.00024 1.06438 D47 -1.00626 -0.00001 0.00000 -0.00001 -0.00001 -1.00627 D48 2.13546 0.00000 0.00000 0.00003 0.00003 2.13549 D49 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D50 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D51 0.98926 0.00000 0.00000 0.00022 0.00022 0.98949 D52 -2.15220 0.00001 0.00000 0.00027 0.00027 -2.15194 D53 1.07173 -0.00001 0.00000 -0.00020 -0.00020 1.07152 D54 -1.16169 -0.00002 0.00000 -0.00069 -0.00069 -1.16238 D55 3.09545 -0.00005 0.00000 -0.00086 -0.00086 3.09459 D56 -0.93829 0.00000 0.00000 -0.00021 -0.00021 -0.93850 D57 3.11148 -0.00001 0.00000 -0.00069 -0.00069 3.11079 D58 1.08544 -0.00005 0.00000 -0.00086 -0.00086 1.08458 D59 -3.09683 0.00001 0.00000 0.00000 0.00000 -3.09683 D60 0.95294 0.00000 0.00000 -0.00049 -0.00049 0.95245 D61 -1.07310 -0.00003 0.00000 -0.00066 -0.00066 -1.07376 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 -2.21174 -0.00002 0.00000 -0.00058 -0.00058 -2.21232 D64 2.09689 -0.00005 0.00000 -0.00096 -0.00096 2.09593 D65 2.21172 0.00002 0.00000 0.00059 0.00059 2.21231 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97456 -0.00003 0.00000 -0.00038 -0.00038 -1.97494 D68 -2.09691 0.00005 0.00000 0.00097 0.00097 -2.09594 D69 1.97455 0.00003 0.00000 0.00039 0.00039 1.97493 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81478 0.00002 0.00000 0.00143 0.00143 -1.81336 D72 0.25848 0.00000 0.00000 0.00093 0.00093 0.25941 D73 2.35749 0.00000 0.00000 0.00120 0.00120 2.35869 D74 1.81480 -0.00002 0.00000 -0.00143 -0.00143 1.81336 D75 -0.25847 0.00000 0.00000 -0.00094 -0.00094 -0.25941 D76 -2.35748 0.00000 0.00000 -0.00121 -0.00121 -2.35869 D77 -2.42330 -0.00003 0.00000 -0.00151 -0.00151 -2.42481 D78 1.64539 0.00000 0.00000 -0.00152 -0.00152 1.64387 D79 -0.42423 -0.00004 0.00000 -0.00167 -0.00167 -0.42591 D80 2.42330 0.00003 0.00000 0.00152 0.00152 2.42481 D81 -1.64540 0.00000 0.00000 0.00152 0.00152 -1.64387 D82 0.42423 0.00004 0.00000 0.00168 0.00168 0.42591 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.108720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991693 0.480160 -0.195960 2 6 0 1.108814 -0.151341 -1.567358 3 6 0 2.422122 0.377931 -2.208836 4 6 0 2.422034 1.924456 -2.208631 5 6 0 1.108665 2.453408 -1.567015 6 6 0 0.991617 1.821532 -0.195783 7 1 0 0.917686 -0.158854 0.669294 8 1 0 1.092111 -1.257411 -1.521760 9 1 0 3.286218 -0.004691 -1.637219 10 1 0 3.286085 2.307025 -1.636911 11 1 0 1.091835 3.559464 -1.521124 12 1 0 0.917536 2.460310 0.669639 13 1 0 2.533460 2.316733 -3.233201 14 1 0 2.533590 -0.014061 -3.233511 15 6 0 -0.047169 1.930424 -2.463196 16 6 0 -0.047081 0.371748 -2.463400 17 6 0 -1.939416 1.150829 -1.316630 18 1 0 -0.029079 2.384981 -3.471436 19 1 0 -0.028942 -0.082542 -3.471760 20 1 0 -3.003637 1.150804 -1.588026 21 1 0 -1.715840 1.150702 -0.240489 22 8 0 -1.339490 2.303013 -1.937708 23 8 0 -1.339358 -0.001125 -1.938006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.471487 1.554477 0.000000 4 C 2.860544 2.538644 1.546526 0.000000 5 C 2.405657 2.604749 2.538644 1.554478 0.000000 6 C 1.341373 2.405657 2.860544 2.471486 1.514346 7 H 1.078183 2.244816 3.291671 3.858199 3.444048 8 H 2.187917 1.107135 2.217058 3.516357 3.711132 9 H 2.752663 2.183455 1.104449 2.189734 3.284649 10 H 3.267723 3.284648 2.189734 1.104449 2.183454 11 H 3.353835 3.711132 3.516357 2.217058 1.107135 12 H 2.162349 3.444048 3.858199 3.291670 2.244816 13 H 3.869739 3.300915 2.195604 1.102743 2.196566 14 H 3.442153 2.196565 1.102743 2.195603 3.300913 15 C 2.884937 2.544124 2.927854 2.482298 1.553256 16 C 2.496416 1.553256 2.482298 2.927856 2.544124 17 C 3.208910 3.324187 4.518453 4.518452 3.324184 18 H 3.924164 3.369457 3.410395 2.795481 2.219451 19 H 3.476953 2.219452 2.795483 3.410399 3.369459 20 H 4.283723 4.313729 5.515578 5.515577 4.313728 21 H 2.789686 3.381504 4.646966 4.646964 3.381500 22 O 3.433787 3.486431 4.234285 3.790220 2.480624 23 O 2.949603 2.480623 3.790219 4.234285 3.486429 6 7 8 9 10 6 C 0.000000 7 H 2.162349 0.000000 8 H 3.353835 2.457228 0.000000 9 H 3.267725 3.309639 2.529178 0.000000 10 H 2.752660 4.124131 4.187121 2.311716 0.000000 11 H 2.187917 4.319045 4.816875 4.187123 2.529179 12 H 1.078183 2.619164 4.319045 4.124134 3.309637 13 H 3.442153 4.895787 4.216755 2.915959 1.764846 14 H 3.869739 4.226582 2.560053 1.764846 2.915960 15 C 2.496417 3.886968 3.513766 3.941875 3.454730 16 C 2.884936 3.320555 2.199682 3.454730 3.941875 17 C 3.208909 3.717821 3.877093 5.361460 5.361458 18 H 3.476953 4.951071 4.280808 4.479517 3.789706 19 H 3.924165 4.248559 2.537632 3.789708 4.479521 20 H 4.283722 4.710358 4.751741 6.395300 6.395298 21 H 2.789684 3.078652 3.914748 5.320373 5.320369 22 O 2.949608 4.236990 4.331548 5.178123 4.635347 23 O 3.433783 3.452120 2.768312 4.635346 5.178121 11 12 13 14 15 11 H 0.000000 12 H 2.457228 0.000000 13 H 2.560053 4.226581 0.000000 14 H 4.216754 4.895786 2.330794 0.000000 15 C 2.199682 3.320556 2.720623 3.321856 0.000000 16 C 3.513766 3.886967 3.321860 2.720622 1.558676 17 C 3.877089 3.717819 5.003918 5.003917 2.345842 18 H 2.537632 4.248560 2.574494 3.518421 1.106118 19 H 4.280810 4.951071 3.518428 2.574495 2.251570 20 H 4.751738 4.710356 5.892829 5.892828 3.180319 21 H 3.914741 3.078648 5.326585 5.326585 2.886668 22 O 2.768312 3.452125 4.083899 4.695603 1.443971 23 O 4.331545 4.236985 4.695606 4.083899 2.382532 16 17 18 19 20 16 C 0.000000 17 C 2.345843 0.000000 18 H 2.251570 3.133003 0.000000 19 H 1.106119 3.133002 2.467523 0.000000 20 H 3.180319 1.098282 3.730740 3.730738 0.000000 21 H 2.886669 1.099121 3.848068 3.848068 1.863942 22 O 2.382531 1.439852 2.018964 3.124376 2.054081 23 O 1.443971 1.439853 3.124378 2.018965 2.054082 21 22 23 21 H 0.000000 22 O 2.085668 0.000000 23 O 2.085668 2.304138 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 0.600339 -0.670690 1.469706 2 6 0 0.723915 -1.302375 0.098959 3 6 0 2.040275 -0.773261 -0.536362 4 6 0 2.040275 0.773265 -0.536358 5 6 0 0.723913 1.302375 0.098965 6 6 0 0.600339 0.670683 1.469709 7 1 0 0.522200 -1.309587 2.334682 8 1 0 0.706933 -2.408438 0.144621 9 1 0 2.901634 -1.155857 0.039389 10 1 0 2.901632 1.155859 0.039397 11 1 0 0.706929 2.408437 0.144632 12 1 0 0.522198 1.309577 2.334688 13 1 0 2.156573 1.165403 -1.560440 14 1 0 2.156572 -1.165392 -1.560447 15 6 0 -0.427695 0.779339 -0.802610 16 6 0 -0.427695 -0.779337 -0.802612 17 6 0 -2.325393 0.000000 0.335084 18 1 0 -0.404806 1.233764 -1.810813 19 1 0 -0.404808 -1.233759 -1.810816 20 1 0 -3.388318 -0.000001 0.058653 21 1 0 -2.106914 0.000000 1.412272 22 8 0 -1.722468 1.152069 -0.283295 23 8 0 -1.722466 -1.152069 -0.283294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270205 1.1691432 1.0616793 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 388.0294886747 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_P_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000178 0.000000 Ang= 0.02 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) = -0.114057269863 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9970 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 0.000019481 0.000006058 0.000024197 2 6 0.000030054 -0.000005489 -0.000012944 3 6 -0.000002873 -0.000011051 0.000009939 4 6 -0.000002996 0.000011163 0.000010014 5 6 0.000030223 0.000005503 -0.000013127 6 6 0.000019260 -0.000006118 0.000024344 7 1 0.000000934 0.000000571 0.000000099 8 1 0.000001625 -0.000002371 -0.000003014 9 1 0.000003274 -0.000001753 0.000001117 10 1 0.000003327 0.000001752 0.000001125 11 1 0.000001637 0.000002397 -0.000003011 12 1 0.000000959 -0.000000558 0.000000098 13 1 -0.000002409 -0.000000446 0.000000869 14 1 -0.000002382 0.000000389 0.000000849 15 6 0.000054752 0.000036006 -0.000060043 16 6 0.000054705 -0.000036094 -0.000060103 17 6 -0.000119909 -0.000000184 0.000090476 18 1 0.000000103 -0.000012731 0.000022845 19 1 0.000000135 0.000012771 0.000022957 20 1 0.000028829 -0.000000013 0.000037469 21 1 -0.000033057 0.000000034 -0.000032376 22 8 -0.000042782 0.000049378 -0.000030855 23 8 -0.000042891 -0.000049212 -0.000030924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119909 RMS 0.000029322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102471 RMS 0.000019642 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.59D-07 DEPred=-1.11D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-03 DXNew= 5.0454D-01 1.8875D-02 Trust test= 8.65D-01 RLast= 6.29D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01308 0.01623 Eigenvalues --- 0.01902 0.01919 0.02755 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05620 0.06869 0.07315 Eigenvalues --- 0.07634 0.07793 0.07843 0.07857 0.08440 Eigenvalues --- 0.08526 0.08794 0.09468 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21359 0.23586 0.24175 Eigenvalues --- 0.25529 0.25730 0.26956 0.27401 0.28075 Eigenvalues --- 0.29231 0.30690 0.32905 0.32906 0.33014 Eigenvalues --- 0.33128 0.33195 0.33201 0.33380 0.33380 Eigenvalues --- 0.33759 0.35834 0.36214 0.36214 0.36373 Eigenvalues --- 0.38970 0.45388 0.51000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.04058497D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87981 0.12019 Iteration 1 RMS(Cart)= 0.00022105 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R2 2.53483 0.00000 0.00000 0.00001 0.00000 2.53483 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R5 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93523 0.00005 0.00001 0.00014 0.00015 2.93538 R7 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R8 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R9 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R10 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R11 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R12 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R13 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R14 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R15 2.93523 0.00005 0.00001 0.00014 0.00015 2.93538 R16 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.94547 0.00003 -0.00001 0.00008 0.00007 2.94554 R18 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R19 2.72871 0.00010 0.00001 0.00020 0.00022 2.72893 R20 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R21 2.72871 0.00010 0.00001 0.00020 0.00022 2.72893 R22 2.07545 -0.00004 0.00014 -0.00032 -0.00018 2.07527 R23 2.07704 -0.00004 0.00013 -0.00031 -0.00018 2.07686 R24 2.72093 0.00008 0.00010 0.00004 0.00013 2.72106 R25 2.72093 0.00008 0.00010 0.00004 0.00013 2.72106 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07706 0.00000 0.00000 0.00000 0.00001 2.07706 A3 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A4 1.87242 -0.00002 0.00000 -0.00012 -0.00011 1.87230 A5 1.95859 0.00000 0.00000 0.00001 0.00002 1.95860 A6 1.90121 0.00002 0.00003 0.00010 0.00014 1.90134 A7 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A8 1.85042 0.00000 -0.00004 0.00005 0.00001 1.85043 A9 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A10 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A11 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A12 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A13 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A14 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A15 1.85322 0.00000 0.00000 0.00000 0.00000 1.85323 A16 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A17 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A18 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A19 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A20 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A21 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 A22 1.87242 -0.00002 0.00000 -0.00012 -0.00011 1.87230 A23 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A24 1.85042 0.00000 -0.00004 0.00005 0.00001 1.85043 A25 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A26 1.90121 0.00002 0.00003 0.00010 0.00013 1.90134 A27 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A28 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A29 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A30 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A31 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A32 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A33 1.94887 0.00003 0.00009 0.00014 0.00022 1.94910 A34 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A35 1.83188 -0.00001 0.00002 -0.00006 -0.00004 1.83184 A36 1.81349 -0.00001 -0.00004 0.00001 -0.00003 1.81345 A37 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A39 1.94887 0.00003 0.00009 0.00014 0.00022 1.94910 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A41 1.83188 -0.00001 0.00002 -0.00006 -0.00004 1.83184 A42 1.81349 -0.00001 -0.00004 0.00001 -0.00003 1.81345 A43 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02513 A44 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A45 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A46 1.91524 0.00002 0.00000 0.00007 0.00007 1.91530 A47 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A48 1.85502 -0.00005 -0.00002 -0.00012 -0.00014 1.85488 A49 1.90011 0.00004 0.00004 0.00007 0.00011 1.90022 A50 1.90011 0.00004 0.00004 0.00007 0.00011 1.90022 D1 1.00627 0.00001 0.00000 0.00009 0.00009 1.00635 D2 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D3 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D4 -2.13550 0.00000 0.00000 0.00009 0.00010 -2.13540 D5 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D6 2.15194 0.00000 0.00003 0.00004 0.00008 2.15201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D9 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D12 1.15809 -0.00001 0.00001 -0.00006 -0.00006 1.15804 D13 -3.09393 -0.00001 0.00001 -0.00006 -0.00006 -3.09399 D14 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D15 -0.99521 0.00000 0.00000 0.00002 0.00002 -0.99519 D16 1.03595 0.00000 0.00001 0.00002 0.00002 1.03597 D17 1.07408 0.00001 0.00002 0.00000 0.00003 1.07411 D18 -3.09553 0.00001 0.00003 0.00002 0.00005 -3.09548 D19 -1.06437 0.00001 0.00003 0.00002 0.00005 -1.06432 D20 0.93850 -0.00001 -0.00002 -0.00005 -0.00007 0.93843 D21 -3.11079 -0.00001 -0.00008 -0.00012 -0.00021 -3.11099 D22 -1.08457 -0.00001 -0.00010 -0.00004 -0.00014 -1.08471 D23 -1.07152 0.00000 -0.00002 0.00002 -0.00001 -1.07153 D24 1.16238 0.00000 -0.00008 -0.00006 -0.00015 1.16224 D25 -3.09459 0.00000 -0.00010 0.00003 -0.00008 -3.09467 D26 3.09683 0.00000 0.00000 0.00003 0.00003 3.09687 D27 -0.95245 0.00000 -0.00006 -0.00005 -0.00011 -0.95256 D28 1.07376 0.00000 -0.00008 0.00004 -0.00004 1.07373 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10271 0.00000 0.00001 0.00002 0.00003 2.10274 D31 -2.13353 0.00000 0.00001 0.00003 0.00004 -2.13350 D32 -2.10272 0.00000 -0.00001 -0.00002 -0.00002 -2.10274 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D35 2.13353 0.00000 -0.00001 -0.00003 -0.00003 2.13350 D36 -2.04694 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95548 0.00001 0.00000 0.00008 0.00008 0.95556 D39 3.10878 0.00000 0.00000 0.00000 0.00000 3.10879 D40 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D41 -1.15809 0.00001 -0.00001 0.00006 0.00005 -1.15804 D42 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D43 3.09553 -0.00001 -0.00003 -0.00003 -0.00005 3.09548 D44 3.09393 0.00001 -0.00001 0.00006 0.00005 3.09399 D45 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03597 D46 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D47 -1.00627 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D48 2.13549 0.00000 0.00000 -0.00009 -0.00010 2.13540 D49 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D50 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01232 D51 0.98949 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D52 -2.15194 0.00000 -0.00003 -0.00004 -0.00008 -2.15201 D53 1.07152 0.00000 0.00002 -0.00002 0.00001 1.07153 D54 -1.16238 0.00000 0.00008 0.00006 0.00014 -1.16223 D55 3.09459 0.00000 0.00010 -0.00003 0.00008 3.09467 D56 -0.93850 0.00001 0.00002 0.00004 0.00007 -0.93843 D57 3.11079 0.00001 0.00008 0.00012 0.00020 3.11099 D58 1.08458 0.00001 0.00010 0.00003 0.00014 1.08471 D59 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09686 D60 0.95245 0.00000 0.00006 0.00004 0.00010 0.95256 D61 -1.07376 0.00000 0.00008 -0.00004 0.00003 -1.07372 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21232 0.00001 0.00007 0.00007 0.00014 -2.21218 D64 2.09593 0.00003 0.00012 0.00011 0.00023 2.09616 D65 2.21231 -0.00001 -0.00007 -0.00006 -0.00013 2.21218 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97494 0.00002 0.00005 0.00005 0.00010 -1.97485 D68 -2.09594 -0.00003 -0.00012 -0.00011 -0.00023 -2.09616 D69 1.97493 -0.00002 -0.00005 -0.00005 -0.00009 1.97484 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81336 0.00000 -0.00017 0.00013 -0.00004 -1.81340 D72 0.25941 0.00000 -0.00011 0.00013 0.00002 0.25943 D73 2.35869 0.00000 -0.00014 0.00006 -0.00008 2.35861 D74 1.81336 0.00000 0.00017 -0.00013 0.00004 1.81340 D75 -0.25941 0.00000 0.00011 -0.00013 -0.00002 -0.25943 D76 -2.35869 0.00000 0.00015 -0.00007 0.00008 -2.35861 D77 -2.42481 0.00000 0.00018 -0.00028 -0.00010 -2.42491 D78 1.64387 0.00000 0.00018 -0.00015 0.00004 1.64391 D79 -0.42591 0.00001 0.00020 -0.00020 0.00000 -0.42591 D80 2.42481 0.00000 -0.00018 0.00028 0.00010 2.42491 D81 -1.64387 0.00000 -0.00018 0.00015 -0.00004 -1.64391 D82 0.42591 -0.00001 -0.00020 0.00020 0.00000 0.42590 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-9.657974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5545 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1044 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5533 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,22) 1.444 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R21 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4399 -DE/DX = 0.0001 ! ! R25 R(17,23) 1.4399 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.3394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2815 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2189 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.9312 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.7092 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0215 -DE/DX = 0.0 ! ! A9 A(8,2,16) 110.4248 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2361 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.354 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.2681 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8301 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.1818 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2681 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.8302 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2361 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.354 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.2815 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.7092 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0215 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.2189 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.9313 -DE/DX = 0.0 ! ! A27 A(11,5,15) 110.4248 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.6539 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.3394 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.0067 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6781 -DE/DX = 0.0 ! ! A32 A(5,15,18) 112.0476 -DE/DX = 0.0 ! ! A33 A(5,15,22) 111.6623 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.2568 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9591 -DE/DX = 0.0 ! ! A36 A(18,15,22) 103.9052 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.6781 -DE/DX = 0.0 ! ! A38 A(2,16,19) 112.0477 -DE/DX = 0.0 ! ! A39 A(2,16,23) 111.6622 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9591 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9052 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.0432 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.2874 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.2874 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.7349 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.7348 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.285 -DE/DX = -0.0001 ! ! A49 A(15,22,17) 108.8684 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.8684 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.6549 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2837 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -56.6934 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.3549 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 123.2968 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9894 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9894 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.7447 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 66.3539 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -177.2692 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.12 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0214 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.3555 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 61.5404 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -177.361 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -60.9841 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 53.7721 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -178.2349 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.1414 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -61.3935 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 66.5996 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -177.3069 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 177.4355 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -54.5714 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 61.522 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.4766 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -122.2425 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4767 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 117.2808 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 122.2424 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -117.281 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.7448 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.1201 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.5403 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -66.3538 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.0216 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 177.3611 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 177.2694 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.3553 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 60.9842 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.6549 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 122.3548 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.2836 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -0.7066 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 56.6934 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -123.2968 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 61.3936 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -66.5994 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 177.3071 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -53.7719 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 178.2351 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 62.1416 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -177.4353 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 54.5716 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -61.5219 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -126.7564 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 120.088 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 126.7561 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0002 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -113.1558 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -120.0883 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 113.1554 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0002 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -103.8977 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 14.8632 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 135.143 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 103.898 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -14.8629 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -135.1427 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -138.9317 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 94.1869 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -24.4027 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 138.9315 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -94.1871 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 24.4026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991693 0.480160 -0.195960 2 6 0 1.108814 -0.151341 -1.567358 3 6 0 2.422122 0.377931 -2.208836 4 6 0 2.422034 1.924456 -2.208631 5 6 0 1.108665 2.453408 -1.567015 6 6 0 0.991617 1.821532 -0.195783 7 1 0 0.917686 -0.158854 0.669294 8 1 0 1.092111 -1.257411 -1.521760 9 1 0 3.286218 -0.004691 -1.637219 10 1 0 3.286085 2.307025 -1.636911 11 1 0 1.091835 3.559464 -1.521124 12 1 0 0.917536 2.460310 0.669639 13 1 0 2.533460 2.316733 -3.233201 14 1 0 2.533590 -0.014061 -3.233511 15 6 0 -0.047169 1.930424 -2.463196 16 6 0 -0.047081 0.371748 -2.463400 17 6 0 -1.939416 1.150829 -1.316630 18 1 0 -0.029079 2.384981 -3.471436 19 1 0 -0.028942 -0.082542 -3.471760 20 1 0 -3.003637 1.150804 -1.588026 21 1 0 -1.715840 1.150702 -0.240489 22 8 0 -1.339490 2.303013 -1.937708 23 8 0 -1.339358 -0.001125 -1.938006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.471487 1.554477 0.000000 4 C 2.860544 2.538644 1.546526 0.000000 5 C 2.405657 2.604749 2.538644 1.554478 0.000000 6 C 1.341373 2.405657 2.860544 2.471486 1.514346 7 H 1.078183 2.244816 3.291671 3.858199 3.444048 8 H 2.187917 1.107135 2.217058 3.516357 3.711132 9 H 2.752663 2.183455 1.104449 2.189734 3.284649 10 H 3.267723 3.284648 2.189734 1.104449 2.183454 11 H 3.353835 3.711132 3.516357 2.217058 1.107135 12 H 2.162349 3.444048 3.858199 3.291670 2.244816 13 H 3.869739 3.300915 2.195604 1.102743 2.196566 14 H 3.442153 2.196565 1.102743 2.195603 3.300913 15 C 2.884937 2.544124 2.927854 2.482298 1.553256 16 C 2.496416 1.553256 2.482298 2.927856 2.544124 17 C 3.208910 3.324187 4.518453 4.518452 3.324184 18 H 3.924164 3.369457 3.410395 2.795481 2.219451 19 H 3.476953 2.219452 2.795483 3.410399 3.369459 20 H 4.283723 4.313729 5.515578 5.515577 4.313728 21 H 2.789686 3.381504 4.646966 4.646964 3.381500 22 O 3.433787 3.486431 4.234285 3.790220 2.480624 23 O 2.949603 2.480623 3.790219 4.234285 3.486429 6 7 8 9 10 6 C 0.000000 7 H 2.162349 0.000000 8 H 3.353835 2.457228 0.000000 9 H 3.267725 3.309639 2.529178 0.000000 10 H 2.752660 4.124131 4.187121 2.311716 0.000000 11 H 2.187917 4.319045 4.816875 4.187123 2.529179 12 H 1.078183 2.619164 4.319045 4.124134 3.309637 13 H 3.442153 4.895787 4.216755 2.915959 1.764846 14 H 3.869739 4.226582 2.560053 1.764846 2.915960 15 C 2.496417 3.886968 3.513766 3.941875 3.454730 16 C 2.884936 3.320555 2.199682 3.454730 3.941875 17 C 3.208909 3.717821 3.877093 5.361460 5.361458 18 H 3.476953 4.951071 4.280808 4.479517 3.789706 19 H 3.924165 4.248559 2.537632 3.789708 4.479521 20 H 4.283722 4.710358 4.751741 6.395300 6.395298 21 H 2.789684 3.078652 3.914748 5.320373 5.320369 22 O 2.949608 4.236990 4.331548 5.178123 4.635347 23 O 3.433783 3.452120 2.768312 4.635346 5.178121 11 12 13 14 15 11 H 0.000000 12 H 2.457228 0.000000 13 H 2.560053 4.226581 0.000000 14 H 4.216754 4.895786 2.330794 0.000000 15 C 2.199682 3.320556 2.720623 3.321856 0.000000 16 C 3.513766 3.886967 3.321860 2.720622 1.558676 17 C 3.877089 3.717819 5.003918 5.003917 2.345842 18 H 2.537632 4.248560 2.574494 3.518421 1.106118 19 H 4.280810 4.951071 3.518428 2.574495 2.251570 20 H 4.751738 4.710356 5.892829 5.892828 3.180319 21 H 3.914741 3.078648 5.326585 5.326585 2.886668 22 O 2.768312 3.452125 4.083899 4.695603 1.443971 23 O 4.331545 4.236985 4.695606 4.083899 2.382532 16 17 18 19 20 16 C 0.000000 17 C 2.345843 0.000000 18 H 2.251570 3.133003 0.000000 19 H 1.106119 3.133002 2.467523 0.000000 20 H 3.180319 1.098282 3.730740 3.730738 0.000000 21 H 2.886669 1.099121 3.848068 3.848068 1.863942 22 O 2.382531 1.439852 2.018964 3.124376 2.054081 23 O 1.443971 1.439853 3.124378 2.018965 2.054082 21 22 23 21 H 0.000000 22 O 2.085668 0.000000 23 O 2.085668 2.304138 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 0.600339 -0.670690 1.469706 2 6 0 0.723915 -1.302375 0.098959 3 6 0 2.040275 -0.773261 -0.536362 4 6 0 2.040275 0.773265 -0.536358 5 6 0 0.723913 1.302375 0.098965 6 6 0 0.600339 0.670683 1.469709 7 1 0 0.522200 -1.309587 2.334682 8 1 0 0.706933 -2.408438 0.144621 9 1 0 2.901634 -1.155857 0.039389 10 1 0 2.901632 1.155859 0.039397 11 1 0 0.706929 2.408437 0.144632 12 1 0 0.522198 1.309577 2.334688 13 1 0 2.156573 1.165403 -1.560440 14 1 0 2.156572 -1.165392 -1.560447 15 6 0 -0.427695 0.779339 -0.802610 16 6 0 -0.427695 -0.779337 -0.802612 17 6 0 -2.325393 0.000000 0.335084 18 1 0 -0.404806 1.233764 -1.810813 19 1 0 -0.404808 -1.233759 -1.810816 20 1 0 -3.388318 -0.000001 0.058653 21 1 0 -2.106914 0.000000 1.412272 22 8 0 -1.722468 1.152069 -0.283295 23 8 0 -1.722466 -1.152069 -0.283294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270205 1.1691432 1.0616793 ********************************************************************** 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 -- -1.16113 -1.10574 -1.04418 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122510 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159114 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 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858618 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 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 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899164 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899164 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773311 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862662 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 0.862662 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865794 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884022 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483805 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483805 Mulliken charges: 1 1 C -0.159113 2 C -0.122510 3 C -0.271149 4 C -0.271149 5 C -0.122510 6 C -0.159114 7 H 0.145406 8 H 0.141029 9 H 0.141382 10 H 0.141382 11 H 0.141029 12 H 0.145406 13 H 0.132151 14 H 0.132151 15 C 0.100836 16 C 0.100836 17 C 0.226689 18 H 0.137338 19 H 0.137338 20 H 0.134206 21 H 0.115978 22 O -0.483805 23 O -0.483805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013708 2 C 0.018519 3 C 0.002384 4 C 0.002384 5 C 0.018519 6 C -0.013708 15 C 0.238173 16 C 0.238173 17 C 0.476873 22 O -0.483805 23 O -0.483805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2763 Y= 0.0000 Z= -0.0411 Tot= 2.2767 N-N= 3.880294886747D+02 E-N=-6.996559897986D+02 KE=-3.767652377180D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C9H12O2|YTS15|16-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,0.9916934427,0.4801598794,-0.1959595522|C,1.1088137 458,-0.1513409347,-1.5673583899|C,2.4221216697,0.3779306477,-2.2088359 827|C,2.4220338535,1.9244563531,-2.2086309904|C,1.1086646549,2.4534084 949,-1.5670145524|C,0.9916169899,1.8215324307,-0.1957826842|H,0.917685 6069,-0.158854158,0.669293719|H,1.0921107532,-1.257410889,-1.521760067 4|H,3.286217601,-0.0046913266,-1.6372191161|H,3.2860850966,2.307025009 4,-1.6369110253|H,1.0918349748,3.5594644104,-1.5211244376|H,0.91753585 1,2.4603095229,0.6696392887|H,2.5334598066,2.3167331081,-3.2332014732| H,2.5335903893,-0.0140611253,-3.2335108611|C,-0.0471692303,1.930423786 3,-2.4631957028|C,-0.0470810753,0.3717481461,-2.4634000063|C,-1.939415 9402,1.1508294132,-1.3166303944|H,-0.0290789496,2.3849806375,-3.471436 1947|H,-0.0289423119,-0.0825423386,-3.471759894|H,-3.0036371013,1.1508 037162,-1.5880261849|H,-1.7158398846,1.1507024368,-0.2404890398|O,-1.3 394898526,2.3030127004,-1.93770812|O,-1.3393578201,-0.0011251215,-1.93 80059085||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=3.474e -009|RMSF=2.932e-005|Dipole=0.8954758,0.0000549,-0.0204248|PG=C01 [X(C 9H12O2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:55:18 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_P_optmin_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9916934427,0.4801598794,-0.1959595522 C,0,1.1088137458,-0.1513409347,-1.5673583899 C,0,2.4221216697,0.3779306477,-2.2088359827 C,0,2.4220338535,1.9244563531,-2.2086309904 C,0,1.1086646549,2.4534084949,-1.5670145524 C,0,0.9916169899,1.8215324307,-0.1957826842 H,0,0.9176856069,-0.158854158,0.669293719 H,0,1.0921107532,-1.257410889,-1.5217600674 H,0,3.286217601,-0.0046913266,-1.6372191161 H,0,3.2860850966,2.3070250094,-1.6369110253 H,0,1.0918349748,3.5594644104,-1.5211244376 H,0,0.917535851,2.4603095229,0.6696392887 H,0,2.5334598066,2.3167331081,-3.2332014732 H,0,2.5335903893,-0.0140611253,-3.2335108611 C,0,-0.0471692303,1.9304237863,-2.4631957028 C,0,-0.0470810753,0.3717481461,-2.4634000063 C,0,-1.9394159402,1.1508294132,-1.3166303944 H,0,-0.0290789496,2.3849806375,-3.4714361947 H,0,-0.0289423119,-0.0825423386,-3.471759894 H,0,-3.0036371013,1.1508037162,-1.5880261849 H,0,-1.7158398846,1.1507024368,-0.2404890398 O,0,-1.3394898526,2.3030127004,-1.93770812 O,0,-1.3393578201,-0.0011251215,-1.9380059085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5545 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5465 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1044 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1027 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1027 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.5533 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1061 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.444 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4399 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4399 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.3394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.2815 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.2189 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.9312 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.7092 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 106.0215 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 110.4248 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.9 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.2361 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.354 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.2681 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8301 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.1818 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.9 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2681 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.8302 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.2361 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.354 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.1817 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.2815 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.7092 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 106.0215 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.2189 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 108.9313 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 110.4248 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.6539 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 126.3394 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.0067 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6781 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 112.0476 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 111.6623 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.2568 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9591 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 103.9052 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 109.6781 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 112.0477 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 111.6622 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.2568 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9591 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9052 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.0432 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.2874 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.2874 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.7349 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.7348 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.285 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8684 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.8684 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.6549 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2837 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -56.6934 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -122.3549 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.7066 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 123.2968 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9894 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9894 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.7447 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 66.3539 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -177.2692 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.12 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -57.0214 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 59.3555 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 61.5404 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -177.361 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -60.9841 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 53.7721 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -178.2349 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -62.1414 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -61.3935 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 66.5996 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -177.3069 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 177.4355 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -54.5714 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 61.522 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.4766 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -122.2425 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.4767 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 117.2808 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 122.2424 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -117.281 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 54.7448 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 178.1201 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -61.5403 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -66.3538 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 57.0216 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 177.3611 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 177.2694 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -59.3553 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 60.9842 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.6549 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 122.3548 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.2836 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -0.7066 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 56.6934 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -123.2968 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 61.3936 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -66.5994 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 177.3071 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -53.7719 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) 178.2351 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 62.1416 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -177.4353 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 54.5716 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -61.5219 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -126.7564 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 120.088 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 126.7561 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0002 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -113.1558 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -120.0883 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 113.1554 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0002 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -103.8977 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 14.8632 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 135.143 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 103.898 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -14.8629 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -135.1427 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -138.9317 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 94.1869 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -24.4027 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 138.9315 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -94.1871 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 24.4026 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 0.991693 0.480160 -0.195960 2 6 0 1.108814 -0.151341 -1.567358 3 6 0 2.422122 0.377931 -2.208836 4 6 0 2.422034 1.924456 -2.208631 5 6 0 1.108665 2.453408 -1.567015 6 6 0 0.991617 1.821532 -0.195783 7 1 0 0.917686 -0.158854 0.669294 8 1 0 1.092111 -1.257411 -1.521760 9 1 0 3.286218 -0.004691 -1.637219 10 1 0 3.286085 2.307025 -1.636911 11 1 0 1.091835 3.559464 -1.521124 12 1 0 0.917536 2.460310 0.669639 13 1 0 2.533460 2.316733 -3.233201 14 1 0 2.533590 -0.014061 -3.233511 15 6 0 -0.047169 1.930424 -2.463196 16 6 0 -0.047081 0.371748 -2.463400 17 6 0 -1.939416 1.150829 -1.316630 18 1 0 -0.029079 2.384981 -3.471436 19 1 0 -0.028942 -0.082542 -3.471760 20 1 0 -3.003637 1.150804 -1.588026 21 1 0 -1.715840 1.150702 -0.240489 22 8 0 -1.339490 2.303013 -1.937708 23 8 0 -1.339358 -0.001125 -1.938006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.471487 1.554477 0.000000 4 C 2.860544 2.538644 1.546526 0.000000 5 C 2.405657 2.604749 2.538644 1.554478 0.000000 6 C 1.341373 2.405657 2.860544 2.471486 1.514346 7 H 1.078183 2.244816 3.291671 3.858199 3.444048 8 H 2.187917 1.107135 2.217058 3.516357 3.711132 9 H 2.752663 2.183455 1.104449 2.189734 3.284649 10 H 3.267723 3.284648 2.189734 1.104449 2.183454 11 H 3.353835 3.711132 3.516357 2.217058 1.107135 12 H 2.162349 3.444048 3.858199 3.291670 2.244816 13 H 3.869739 3.300915 2.195604 1.102743 2.196566 14 H 3.442153 2.196565 1.102743 2.195603 3.300913 15 C 2.884937 2.544124 2.927854 2.482298 1.553256 16 C 2.496416 1.553256 2.482298 2.927856 2.544124 17 C 3.208910 3.324187 4.518453 4.518452 3.324184 18 H 3.924164 3.369457 3.410395 2.795481 2.219451 19 H 3.476953 2.219452 2.795483 3.410399 3.369459 20 H 4.283723 4.313729 5.515578 5.515577 4.313728 21 H 2.789686 3.381504 4.646966 4.646964 3.381500 22 O 3.433787 3.486431 4.234285 3.790220 2.480624 23 O 2.949603 2.480623 3.790219 4.234285 3.486429 6 7 8 9 10 6 C 0.000000 7 H 2.162349 0.000000 8 H 3.353835 2.457228 0.000000 9 H 3.267725 3.309639 2.529178 0.000000 10 H 2.752660 4.124131 4.187121 2.311716 0.000000 11 H 2.187917 4.319045 4.816875 4.187123 2.529179 12 H 1.078183 2.619164 4.319045 4.124134 3.309637 13 H 3.442153 4.895787 4.216755 2.915959 1.764846 14 H 3.869739 4.226582 2.560053 1.764846 2.915960 15 C 2.496417 3.886968 3.513766 3.941875 3.454730 16 C 2.884936 3.320555 2.199682 3.454730 3.941875 17 C 3.208909 3.717821 3.877093 5.361460 5.361458 18 H 3.476953 4.951071 4.280808 4.479517 3.789706 19 H 3.924165 4.248559 2.537632 3.789708 4.479521 20 H 4.283722 4.710358 4.751741 6.395300 6.395298 21 H 2.789684 3.078652 3.914748 5.320373 5.320369 22 O 2.949608 4.236990 4.331548 5.178123 4.635347 23 O 3.433783 3.452120 2.768312 4.635346 5.178121 11 12 13 14 15 11 H 0.000000 12 H 2.457228 0.000000 13 H 2.560053 4.226581 0.000000 14 H 4.216754 4.895786 2.330794 0.000000 15 C 2.199682 3.320556 2.720623 3.321856 0.000000 16 C 3.513766 3.886967 3.321860 2.720622 1.558676 17 C 3.877089 3.717819 5.003918 5.003917 2.345842 18 H 2.537632 4.248560 2.574494 3.518421 1.106118 19 H 4.280810 4.951071 3.518428 2.574495 2.251570 20 H 4.751738 4.710356 5.892829 5.892828 3.180319 21 H 3.914741 3.078648 5.326585 5.326585 2.886668 22 O 2.768312 3.452125 4.083899 4.695603 1.443971 23 O 4.331545 4.236985 4.695606 4.083899 2.382532 16 17 18 19 20 16 C 0.000000 17 C 2.345843 0.000000 18 H 2.251570 3.133003 0.000000 19 H 1.106119 3.133002 2.467523 0.000000 20 H 3.180319 1.098282 3.730740 3.730738 0.000000 21 H 2.886669 1.099121 3.848068 3.848068 1.863942 22 O 2.382531 1.439852 2.018964 3.124376 2.054081 23 O 1.443971 1.439853 3.124378 2.018965 2.054082 21 22 23 21 H 0.000000 22 O 2.085668 0.000000 23 O 2.085668 2.304138 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 0.600339 -0.670690 1.469706 2 6 0 0.723915 -1.302375 0.098959 3 6 0 2.040275 -0.773261 -0.536362 4 6 0 2.040275 0.773265 -0.536358 5 6 0 0.723913 1.302375 0.098965 6 6 0 0.600339 0.670683 1.469709 7 1 0 0.522200 -1.309587 2.334682 8 1 0 0.706933 -2.408438 0.144621 9 1 0 2.901634 -1.155857 0.039389 10 1 0 2.901632 1.155859 0.039397 11 1 0 0.706929 2.408437 0.144632 12 1 0 0.522198 1.309577 2.334688 13 1 0 2.156573 1.165403 -1.560440 14 1 0 2.156572 -1.165392 -1.560447 15 6 0 -0.427695 0.779339 -0.802610 16 6 0 -0.427695 -0.779337 -0.802612 17 6 0 -2.325393 0.000000 0.335084 18 1 0 -0.404806 1.233764 -1.810813 19 1 0 -0.404808 -1.233759 -1.810816 20 1 0 -3.388318 -0.000001 0.058653 21 1 0 -2.106914 0.000000 1.412272 22 8 0 -1.722468 1.152069 -0.283295 23 8 0 -1.722466 -1.152069 -0.283294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270205 1.1691432 1.0616793 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 388.0294886747 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_P_optmin_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) = -0.114057269857 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9970 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=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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 -- -1.16113 -1.10574 -1.04418 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122510 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159114 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 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858618 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 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 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899164 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899164 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773311 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862662 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 0.862662 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865794 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884022 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483805 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483805 Mulliken charges: 1 1 C -0.159113 2 C -0.122510 3 C -0.271149 4 C -0.271149 5 C -0.122510 6 C -0.159114 7 H 0.145406 8 H 0.141029 9 H 0.141382 10 H 0.141382 11 H 0.141029 12 H 0.145406 13 H 0.132151 14 H 0.132151 15 C 0.100836 16 C 0.100836 17 C 0.226689 18 H 0.137338 19 H 0.137338 20 H 0.134206 21 H 0.115978 22 O -0.483805 23 O -0.483805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013708 2 C 0.018519 3 C 0.002384 4 C 0.002384 5 C 0.018519 6 C -0.013708 15 C 0.238173 16 C 0.238173 17 C 0.476873 22 O -0.483805 23 O -0.483805 APT charges: 1 1 C -0.180141 2 C -0.121305 3 C -0.278386 4 C -0.278386 5 C -0.121306 6 C -0.180142 7 H 0.162879 8 H 0.125637 9 H 0.137285 10 H 0.137285 11 H 0.125637 12 H 0.162879 13 H 0.128526 14 H 0.128526 15 C 0.267561 16 C 0.267560 17 C 0.472302 18 H 0.093289 19 H 0.093289 20 H 0.108849 21 H 0.044682 22 O -0.648272 23 O -0.648272 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017263 2 C 0.004332 3 C -0.012575 4 C -0.012575 5 C 0.004332 6 C -0.017263 15 C 0.360850 16 C 0.360849 17 C 0.625833 22 O -0.648272 23 O -0.648272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2763 Y= 0.0000 Z= -0.0411 Tot= 2.2767 N-N= 3.880294886747D+02 E-N=-6.996559897972D+02 KE=-3.767652377186D+01 Exact polarizability: 67.198 0.000 75.387 -4.157 0.000 58.121 Approx polarizability: 46.581 0.000 61.817 -5.056 0.000 43.059 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 --- -4.7704 -4.2801 -3.9832 -0.0031 0.0305 0.1391 Low frequencies --- 101.2468 184.9905 224.0662 Diagonal vibrational polarizability: 11.8177725 6.1697371 12.4148751 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 -- 101.2467 184.9905 224.0661 Red. masses -- 4.5764 2.5956 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3343 7.2371 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.03 0.11 0.00 0.04 -0.02 -0.08 -0.01 2 6 -0.07 0.03 0.07 0.02 0.00 0.04 0.01 -0.02 -0.03 3 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 0.08 0.01 0.14 4 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 -0.08 0.01 -0.14 5 6 0.07 0.03 -0.07 0.02 0.00 0.04 -0.01 -0.02 0.03 6 6 0.06 0.12 -0.03 0.11 0.00 0.04 0.02 -0.08 0.01 7 1 -0.11 0.17 0.06 0.17 0.00 0.05 -0.05 -0.10 -0.03 8 1 -0.14 0.04 0.13 0.02 0.00 0.04 -0.01 -0.02 -0.10 9 1 -0.06 0.00 0.24 0.02 0.00 -0.12 -0.01 0.21 0.41 10 1 0.06 0.00 -0.24 0.02 0.00 -0.12 0.01 0.21 -0.41 11 1 0.14 0.04 -0.13 0.02 0.00 0.04 0.01 -0.02 0.10 12 1 0.11 0.17 -0.06 0.17 0.00 0.05 0.05 -0.10 0.03 13 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 -0.35 -0.17 -0.24 14 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 0.35 -0.17 0.24 15 6 -0.03 0.05 0.05 0.00 0.00 0.07 -0.01 0.04 0.01 16 6 0.03 0.05 -0.05 0.00 0.00 0.07 0.01 0.04 -0.01 17 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 0.03 0.00 18 1 -0.18 0.11 0.07 0.02 -0.02 0.06 0.01 0.06 0.02 19 1 0.18 0.11 -0.07 0.02 0.02 0.06 -0.01 0.06 -0.02 20 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 -0.01 0.00 21 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 0.08 0.00 22 8 0.03 -0.03 0.27 0.00 0.02 0.03 -0.04 0.02 -0.04 23 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 0.04 0.02 0.04 4 5 6 A A A Frequencies -- 238.7708 317.5331 352.4814 Red. masses -- 4.0578 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6814 0.7883 1.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 3 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 4 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 5 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 6 6 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 7 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.05 8 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 9 1 -0.02 0.00 -0.11 0.05 0.26 0.10 -0.04 0.01 0.36 10 1 -0.02 0.00 -0.11 -0.05 0.26 -0.10 -0.04 -0.01 0.36 11 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 12 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.05 13 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 14 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 15 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 16 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 17 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 18 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 19 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 20 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 21 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 22 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 23 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.9611 457.2811 527.7054 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3355 3.0833 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 3 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 4 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 5 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 6 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 7 1 0.58 0.00 0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 8 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 9 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 10 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 11 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 12 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 13 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 14 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 15 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 16 6 0.07 0.06 0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 17 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 18 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 19 1 0.13 0.04 0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 20 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 22 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 23 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 10 11 12 A A A Frequencies -- 589.2131 621.6406 689.9704 Red. masses -- 4.2537 6.6807 6.7971 Frc consts -- 0.8701 1.5211 1.9065 IR Inten -- 0.1714 2.2248 0.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 0.15 -0.01 -0.09 -0.01 0.36 0.00 0.01 0.03 -0.01 3 6 0.17 -0.13 -0.08 0.13 0.04 -0.07 0.03 0.01 -0.01 4 6 -0.17 -0.13 0.08 0.13 -0.04 -0.07 0.03 -0.01 -0.01 5 6 -0.15 -0.01 0.09 -0.01 -0.36 0.00 0.01 -0.03 -0.01 6 6 0.08 0.14 0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 7 1 -0.36 0.06 -0.21 0.05 -0.19 0.08 -0.08 -0.01 -0.02 8 1 0.17 -0.01 0.08 -0.04 0.34 -0.01 0.08 0.02 -0.02 9 1 0.21 -0.06 -0.11 0.08 -0.09 -0.08 -0.01 0.02 0.06 10 1 -0.21 -0.06 0.11 0.08 0.09 -0.08 -0.01 -0.02 0.06 11 1 -0.17 -0.01 -0.08 -0.04 -0.34 -0.01 0.08 -0.02 -0.02 12 1 0.36 0.06 0.21 0.05 0.19 0.08 -0.08 0.01 -0.02 13 1 -0.24 -0.06 0.10 0.02 0.06 -0.05 0.09 0.03 0.01 14 1 0.24 -0.06 -0.10 0.02 -0.06 -0.05 0.09 -0.03 0.01 15 6 -0.05 -0.09 0.04 -0.09 -0.05 -0.19 -0.13 0.07 0.10 16 6 0.05 -0.09 -0.04 -0.09 0.05 -0.19 -0.13 -0.07 0.10 17 6 0.00 0.07 0.00 -0.02 0.00 0.01 0.22 0.00 -0.20 18 1 0.00 -0.11 0.03 -0.09 0.19 -0.07 0.06 -0.16 0.00 19 1 0.00 -0.11 -0.03 -0.09 -0.19 -0.07 0.06 0.16 0.00 20 1 0.00 0.01 0.00 -0.02 0.00 0.01 0.17 0.00 0.11 21 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.59 0.00 -0.26 22 8 -0.01 0.06 0.03 -0.01 0.01 0.02 -0.05 0.37 0.01 23 8 0.01 0.06 -0.03 -0.01 -0.01 0.02 -0.05 -0.37 0.01 13 14 15 A A A Frequencies -- 753.8532 787.0405 834.8559 Red. masses -- 5.4742 1.2791 1.4771 Frc consts -- 1.8329 0.4668 0.6066 IR Inten -- 0.6045 21.4328 55.5823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 3 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 4 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 5 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 6 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 7 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 8 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 9 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 10 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 11 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 12 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 13 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 14 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 15 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 16 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 17 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 19 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 20 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 21 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 23 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 893.6439 912.4505 924.7050 Red. masses -- 2.9562 2.4791 3.1967 Frc consts -- 1.3909 1.2161 1.6105 IR Inten -- 30.9634 17.2946 12.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.13 -0.02 0.00 0.03 -0.01 -0.09 0.08 2 6 0.03 0.03 0.03 0.07 -0.10 0.07 -0.01 0.26 -0.02 3 6 0.09 -0.01 0.02 0.01 0.00 -0.03 0.00 -0.06 -0.03 4 6 -0.09 -0.01 -0.02 0.01 0.00 -0.03 0.00 -0.06 0.03 5 6 -0.03 0.03 -0.03 0.07 0.10 0.07 0.01 0.26 0.02 6 6 0.02 -0.03 -0.13 -0.02 0.00 0.03 0.01 -0.09 -0.08 7 1 0.07 0.12 0.24 0.13 0.09 0.12 0.01 -0.21 -0.03 8 1 0.00 0.05 0.04 0.27 -0.09 0.25 0.04 0.22 -0.03 9 1 0.25 0.04 -0.22 0.08 0.21 0.03 -0.12 -0.18 0.08 10 1 -0.25 0.04 0.22 0.08 -0.21 0.03 0.12 -0.18 -0.08 11 1 0.00 0.05 -0.04 0.27 0.09 0.25 -0.04 0.22 0.03 12 1 -0.07 0.12 -0.24 0.13 -0.09 0.12 -0.01 -0.21 0.03 13 1 0.13 0.01 0.02 0.08 0.15 0.05 -0.08 -0.16 -0.02 14 1 -0.13 0.01 -0.02 0.08 -0.15 0.05 0.08 -0.16 0.02 15 6 0.03 -0.03 0.21 -0.01 0.13 -0.15 0.01 -0.10 0.02 16 6 -0.03 -0.03 -0.21 -0.01 -0.13 -0.15 -0.01 -0.10 -0.02 17 6 0.00 0.11 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 18 1 0.06 0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 -0.11 19 1 -0.06 0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 0.11 20 1 0.00 0.32 0.00 -0.05 0.00 0.06 0.00 -0.28 0.00 21 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.02 -0.05 -0.02 -0.06 0.02 0.03 -0.04 0.04 0.02 23 8 -0.02 -0.05 0.02 -0.06 -0.02 0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 954.6661 965.7141 966.1953 Red. masses -- 1.5863 2.2656 1.8350 Frc consts -- 0.8518 1.2449 1.0093 IR Inten -- 5.6124 1.0096 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 0.01 0.08 2 6 0.00 0.02 0.01 0.06 0.08 -0.04 -0.03 -0.04 -0.02 3 6 0.03 0.00 0.07 -0.11 0.14 0.06 0.04 0.00 -0.12 4 6 -0.03 0.00 -0.07 -0.11 -0.14 0.06 -0.04 0.00 0.12 5 6 0.00 0.02 -0.01 0.06 -0.08 -0.04 0.03 -0.04 0.02 6 6 0.12 0.00 0.07 0.00 0.00 -0.02 0.10 0.01 -0.08 7 1 0.57 -0.10 -0.07 0.06 -0.09 -0.09 0.33 0.19 0.24 8 1 0.02 0.01 -0.01 0.54 0.06 -0.13 -0.01 -0.03 0.00 9 1 0.16 -0.01 -0.17 -0.08 0.11 0.04 -0.11 0.04 0.16 10 1 -0.16 -0.01 0.17 -0.08 -0.11 0.04 0.11 0.04 -0.16 11 1 -0.02 0.01 0.01 0.54 -0.06 -0.13 0.01 -0.03 0.00 12 1 -0.57 -0.10 0.07 0.06 0.09 -0.09 -0.33 0.19 -0.24 13 1 0.26 -0.03 -0.02 -0.08 -0.18 0.02 -0.41 0.11 0.08 14 1 -0.26 -0.03 0.02 -0.07 0.18 0.02 0.41 0.11 -0.08 15 6 0.00 0.00 -0.02 -0.03 0.06 0.03 0.01 0.01 -0.01 16 6 0.00 0.00 0.02 -0.03 -0.06 0.03 -0.01 0.01 0.01 17 6 0.00 -0.03 0.00 0.05 0.00 0.02 0.00 -0.07 0.00 18 1 0.02 -0.06 -0.05 -0.05 0.11 0.05 0.09 0.01 0.00 19 1 -0.02 -0.06 0.05 -0.05 -0.11 0.05 -0.09 0.01 0.00 20 1 0.00 -0.06 0.00 0.09 0.00 -0.22 0.00 -0.19 0.00 21 1 0.00 0.03 0.00 -0.14 0.00 0.04 0.00 0.07 0.00 22 8 0.01 0.01 0.00 0.01 -0.03 -0.02 0.01 0.03 -0.01 23 8 -0.01 0.01 0.00 0.01 0.03 -0.02 -0.01 0.03 0.01 22 23 24 A A A Frequencies -- 988.6928 1000.3102 1034.8283 Red. masses -- 1.8858 1.7080 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1562 14.3308 3.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 0.03 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 3 6 -0.04 0.00 -0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 4 6 0.04 0.00 0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 5 6 0.00 0.03 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 6 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 0.15 7 1 0.19 -0.07 -0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 8 1 0.04 0.02 0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 9 1 -0.17 -0.05 0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 10 1 0.17 -0.05 -0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 11 1 -0.04 0.02 -0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 12 1 -0.19 -0.07 0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 13 1 -0.16 -0.02 0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 14 1 0.16 -0.02 -0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 15 6 -0.07 -0.01 -0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 16 6 0.07 -0.01 0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 17 6 0.00 0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 18 1 -0.35 0.05 -0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 19 1 0.35 0.05 0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 20 1 0.00 0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 21 1 0.00 -0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 22 8 -0.03 -0.08 0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 23 8 0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1049.8265 1062.0680 1067.9604 Red. masses -- 2.2838 1.6435 1.2994 Frc consts -- 1.4830 1.0923 0.8732 IR Inten -- 2.2180 2.9335 4.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.01 0.01 -0.01 -0.01 2 6 0.06 0.02 0.04 0.09 0.01 0.00 -0.05 0.01 0.01 3 6 -0.03 0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 -0.01 4 6 -0.03 -0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 0.01 5 6 0.06 -0.02 0.04 -0.09 0.01 0.00 0.05 0.01 -0.01 6 6 0.00 0.00 -0.05 0.01 0.00 -0.01 -0.01 -0.01 0.01 7 1 0.04 0.09 0.02 0.05 -0.02 -0.01 -0.02 -0.06 -0.05 8 1 -0.03 0.02 -0.04 0.45 0.00 0.04 -0.28 0.01 0.06 9 1 0.16 0.30 -0.06 -0.16 -0.07 0.10 0.04 0.02 -0.03 10 1 0.16 -0.30 -0.06 0.16 -0.07 -0.10 -0.04 0.02 0.03 11 1 -0.03 -0.02 -0.04 -0.45 0.00 -0.04 0.28 0.01 -0.06 12 1 0.04 -0.09 0.02 -0.05 -0.02 0.01 0.02 -0.06 0.05 13 1 -0.16 0.20 0.10 0.02 -0.18 -0.06 -0.04 0.10 0.04 14 1 -0.16 -0.20 0.10 -0.02 -0.18 0.06 0.04 0.10 -0.04 15 6 0.03 -0.09 -0.06 -0.06 0.02 0.04 -0.05 -0.01 0.00 16 6 0.03 0.09 -0.06 0.06 0.02 -0.04 0.05 -0.01 0.00 17 6 -0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 18 1 0.28 -0.25 -0.12 0.00 0.24 0.12 -0.25 0.03 0.01 19 1 0.28 0.25 -0.12 0.00 0.24 -0.12 0.25 0.03 -0.01 20 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 21 1 -0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 22 8 -0.01 0.10 -0.03 0.06 0.00 -0.01 0.03 -0.04 0.02 23 8 -0.01 -0.10 -0.03 -0.06 0.00 0.01 -0.03 -0.04 -0.02 28 29 30 A A A Frequencies -- 1081.8166 1086.5760 1108.9091 Red. masses -- 2.9915 1.5282 1.5152 Frc consts -- 2.0627 1.0631 1.0978 IR Inten -- 14.2234 14.3047 40.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 2 6 0.03 -0.01 -0.02 0.02 -0.02 0.02 0.07 -0.01 -0.03 3 6 0.00 -0.02 0.01 0.02 0.02 0.02 -0.04 -0.04 0.02 4 6 0.00 -0.02 -0.01 0.02 -0.02 0.02 -0.04 0.04 0.02 5 6 -0.03 -0.01 0.02 0.02 0.02 0.02 0.07 0.01 -0.03 6 6 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 7 1 0.02 0.12 0.09 -0.01 0.12 0.09 0.08 -0.22 -0.12 8 1 0.29 -0.01 -0.23 -0.01 -0.02 -0.19 -0.30 -0.02 -0.30 9 1 0.03 -0.01 -0.02 0.24 0.32 -0.11 0.08 0.14 -0.04 10 1 -0.03 -0.01 0.02 0.24 -0.32 -0.11 0.08 -0.14 -0.04 11 1 -0.29 -0.01 0.23 -0.01 0.02 -0.19 -0.30 0.02 -0.30 12 1 -0.02 0.12 -0.09 -0.01 -0.12 0.09 0.08 0.22 -0.12 13 1 0.04 -0.08 -0.03 -0.20 0.29 0.11 0.00 -0.01 0.00 14 1 -0.04 -0.08 0.03 -0.20 -0.29 0.11 0.00 0.01 0.00 15 6 0.19 -0.01 -0.10 -0.09 -0.04 0.01 0.05 -0.05 0.01 16 6 -0.19 -0.01 0.10 -0.09 0.04 0.01 0.05 0.05 0.01 17 6 0.00 0.19 0.00 0.08 0.00 -0.09 0.07 0.00 -0.02 18 1 0.06 0.25 0.05 -0.24 -0.16 -0.06 -0.04 0.38 0.20 19 1 -0.06 0.25 -0.05 -0.24 0.16 -0.06 -0.04 -0.38 0.20 20 1 0.00 -0.57 0.00 0.06 0.00 -0.05 0.07 0.00 -0.12 21 1 0.00 0.18 0.00 0.15 0.00 -0.08 -0.06 0.00 0.00 22 8 -0.09 -0.06 0.08 0.02 -0.06 0.01 -0.05 0.01 0.01 23 8 0.09 -0.06 -0.08 0.02 0.06 0.01 -0.05 -0.01 0.01 31 32 33 A A A Frequencies -- 1115.2652 1115.6030 1144.4442 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6760 0.9115 0.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 2 6 0.05 0.03 -0.04 -0.01 0.01 0.05 0.01 -0.01 -0.03 3 6 -0.04 -0.08 0.03 -0.01 0.01 -0.09 -0.03 0.00 -0.03 4 6 -0.04 0.08 0.03 0.01 0.01 0.09 0.03 0.00 0.03 5 6 0.05 -0.03 -0.04 0.01 0.01 -0.05 -0.01 -0.01 0.03 6 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 7 1 0.05 -0.35 -0.26 0.02 -0.16 -0.12 -0.01 0.17 0.12 8 1 0.00 0.03 0.39 -0.04 0.02 0.37 -0.11 -0.02 -0.42 9 1 0.07 0.07 -0.03 0.12 0.41 0.01 0.10 0.27 -0.04 10 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 -0.10 0.27 0.04 11 1 0.00 -0.03 0.39 0.04 0.02 -0.37 0.11 -0.02 0.42 12 1 0.05 0.35 -0.26 -0.02 -0.16 0.12 0.01 0.17 -0.12 13 1 -0.09 0.10 0.04 0.00 -0.32 -0.06 0.12 -0.32 -0.08 14 1 -0.09 -0.10 0.04 0.00 -0.32 0.06 -0.12 -0.32 0.08 15 6 0.01 0.04 0.00 0.04 0.01 0.01 -0.04 0.00 0.01 16 6 0.01 -0.04 0.00 -0.04 0.01 -0.01 0.04 0.00 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.16 -0.25 -0.13 0.03 0.09 0.04 -0.04 -0.19 -0.07 19 1 -0.16 0.25 -0.13 -0.03 0.09 -0.04 0.04 -0.19 0.07 20 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 21 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1145.4769 1156.0690 1184.0075 Red. masses -- 4.0569 1.7042 1.4844 Frc consts -- 3.1363 1.3419 1.2261 IR Inten -- 155.3317 6.3853 2.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 -0.03 0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 3 6 0.00 0.09 -0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 4 6 0.00 -0.09 -0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 5 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 6 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.03 0.23 0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 8 1 0.01 0.05 0.29 -0.19 0.04 0.24 -0.30 0.00 0.24 9 1 -0.07 -0.02 0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 10 1 -0.07 0.02 0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 11 1 0.01 -0.05 0.29 -0.19 -0.04 0.24 -0.30 0.00 0.24 12 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 13 1 0.03 -0.11 -0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 14 1 0.03 0.11 -0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 15 6 0.18 -0.08 -0.05 -0.08 -0.06 0.00 -0.02 0.02 0.01 16 6 0.18 0.08 -0.05 -0.08 0.06 0.00 -0.02 -0.02 0.01 17 6 0.19 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.15 -0.36 -0.16 -0.09 -0.02 0.01 0.08 0.03 0.02 19 1 -0.15 0.36 -0.16 -0.09 0.02 0.01 0.08 -0.03 0.02 20 1 0.13 0.00 -0.13 0.02 0.00 -0.05 -0.01 0.00 0.00 21 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 0.00 22 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 23 8 -0.18 0.03 0.09 0.02 0.01 -0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9582 1214.1873 1216.4638 Red. masses -- 1.8936 1.6069 1.6125 Frc consts -- 1.5931 1.3958 1.4059 IR Inten -- 0.7875 9.8702 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 -0.02 -0.03 0.05 3 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.01 4 6 0.08 0.00 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 5 6 -0.16 -0.01 0.01 0.02 0.03 0.06 0.02 -0.03 -0.05 6 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.04 7 1 0.04 0.00 0.01 0.05 -0.24 -0.18 0.00 0.06 0.03 8 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 0.31 -0.02 0.09 9 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 -0.01 -0.03 0.02 10 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 0.01 -0.03 -0.02 11 1 0.50 0.01 -0.18 0.16 0.03 -0.04 -0.31 -0.02 -0.09 12 1 -0.04 0.00 -0.01 0.05 0.24 -0.18 0.00 0.06 -0.03 13 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 -0.06 0.06 0.02 14 1 0.08 0.11 -0.01 0.09 0.03 -0.01 0.06 0.06 -0.02 15 6 0.02 0.03 0.02 -0.09 -0.05 -0.04 0.06 0.10 0.08 16 6 -0.02 0.03 -0.02 -0.09 0.05 -0.04 -0.06 0.10 -0.08 17 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 0.01 0.00 18 1 0.32 -0.17 -0.06 0.57 -0.08 -0.02 -0.11 -0.51 -0.21 19 1 -0.32 -0.17 0.06 0.57 0.08 -0.02 0.11 -0.51 0.21 20 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.10 0.00 21 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 0.28 0.00 22 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 -0.01 -0.03 0.01 23 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 0.01 -0.03 -0.01 40 41 42 A A A Frequencies -- 1232.2895 1234.3353 1266.0147 Red. masses -- 1.6116 1.8910 1.4280 Frc consts -- 1.4419 1.6975 1.3485 IR Inten -- 3.6867 3.3426 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 0.02 2 6 -0.07 0.00 -0.07 0.01 0.05 -0.06 0.00 -0.01 0.12 3 6 0.03 0.00 0.00 -0.02 -0.05 0.02 0.02 -0.01 -0.03 4 6 -0.03 0.00 0.00 -0.02 0.05 0.02 -0.02 -0.01 0.03 5 6 0.07 0.00 0.07 0.01 -0.05 -0.06 0.00 -0.01 -0.12 6 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 -0.02 7 1 -0.02 0.03 0.04 -0.02 0.22 0.17 0.03 -0.34 -0.27 8 1 0.16 0.01 0.23 -0.21 0.03 -0.21 0.00 -0.03 -0.39 9 1 0.04 0.05 -0.01 0.15 0.18 -0.10 -0.08 0.01 0.13 10 1 -0.04 0.05 0.01 0.15 -0.18 -0.10 0.08 0.01 -0.13 11 1 -0.16 0.01 -0.23 -0.21 -0.03 -0.21 0.00 -0.03 0.39 12 1 0.02 0.03 -0.04 -0.02 -0.22 0.17 -0.03 -0.34 0.27 13 1 0.12 -0.04 0.00 0.03 -0.06 -0.01 -0.01 0.08 0.05 14 1 -0.12 -0.04 0.00 0.03 0.06 -0.01 0.01 0.08 -0.05 15 6 -0.08 0.01 -0.05 0.02 0.16 0.01 0.00 -0.01 0.02 16 6 0.08 0.01 0.05 0.02 -0.16 0.01 0.00 -0.01 -0.02 17 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 18 1 0.50 -0.05 -0.03 0.42 -0.17 -0.10 0.26 0.04 0.04 19 1 -0.50 -0.05 0.03 0.42 0.17 -0.10 -0.26 0.04 -0.04 20 1 0.00 0.31 0.00 -0.04 0.00 0.13 0.00 0.18 0.00 21 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 22 8 -0.04 -0.03 0.05 -0.02 -0.03 0.03 -0.02 -0.01 0.02 23 8 0.04 -0.03 -0.05 -0.02 0.03 0.03 0.02 -0.01 -0.02 43 44 45 A A A Frequencies -- 1269.8640 1284.4811 1290.7372 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1613 3.7936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 -0.07 0.02 0.01 0.00 0.00 0.00 0.02 3 6 0.00 -0.09 0.02 0.04 -0.03 -0.02 0.01 -0.01 -0.01 4 6 0.00 0.09 0.02 -0.04 -0.03 0.02 0.01 0.01 -0.01 5 6 -0.10 -0.01 -0.07 -0.02 0.01 0.00 0.00 0.00 0.02 6 6 0.01 0.00 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 7 1 -0.05 0.09 0.08 0.00 0.10 0.07 0.01 -0.03 -0.03 8 1 0.43 0.01 0.14 -0.01 0.01 0.02 0.02 0.00 -0.03 9 1 0.25 0.30 -0.13 -0.18 0.17 0.42 -0.02 0.07 0.09 10 1 0.25 -0.30 -0.13 0.18 0.17 -0.42 -0.02 -0.07 0.09 11 1 0.43 -0.01 0.14 0.01 0.01 -0.02 0.02 0.00 -0.03 12 1 -0.05 -0.09 0.08 0.00 0.10 -0.07 0.01 0.03 -0.03 13 1 0.09 -0.17 -0.06 0.42 0.16 0.14 -0.05 -0.09 -0.05 14 1 0.09 0.17 -0.06 -0.42 0.16 -0.14 -0.05 0.09 -0.05 15 6 0.02 -0.07 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 16 6 0.02 0.07 0.02 0.01 0.01 -0.01 -0.02 0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.00 -0.05 18 1 0.10 0.14 0.10 0.01 -0.01 0.00 -0.06 0.01 0.01 19 1 0.10 -0.14 0.10 -0.01 -0.01 0.00 -0.06 -0.01 0.01 20 1 0.02 0.00 -0.04 0.00 -0.15 0.00 -0.12 0.00 0.65 21 1 0.02 0.00 0.00 0.00 -0.14 0.00 -0.70 0.00 0.10 22 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 23 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 1293.4295 1293.8524 1296.3746 Red. masses -- 1.6117 1.1328 1.6125 Frc consts -- 1.5886 1.1173 1.5966 IR Inten -- 6.4967 22.7820 0.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 2 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 3 6 0.04 0.04 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 4 6 -0.04 0.04 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 5 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 6 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 7 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 8 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 9 1 -0.12 -0.19 0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.04 10 1 0.12 -0.19 -0.07 -0.12 -0.26 0.39 0.13 -0.34 0.04 11 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 12 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 13 1 0.07 -0.14 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 14 1 -0.07 -0.14 0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 15 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 16 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 17 6 0.00 -0.10 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 18 1 -0.07 0.15 0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 19 1 0.07 0.15 -0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 20 1 0.00 0.52 0.00 0.03 0.00 -0.16 0.00 -0.39 0.00 21 1 0.00 0.47 0.00 0.18 0.00 -0.03 0.00 -0.35 0.00 22 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0937 1332.5375 1746.0176 Red. masses -- 1.7613 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0269 IR Inten -- 19.8153 16.7202 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 4 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 5 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 6 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 7 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 8 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 9 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 10 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 11 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 12 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 13 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 14 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 15 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 16 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 17 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 19 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 20 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 21 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3580 2666.6077 2688.6562 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5391 0.1319 66.6710 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 0.02 0.00 0.05 -0.03 0.00 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 9 1 0.00 0.00 0.00 -0.40 0.18 -0.24 0.39 -0.18 0.23 10 1 0.00 0.00 0.00 0.40 0.18 0.24 0.39 0.18 0.23 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.08 -0.19 0.46 -0.07 -0.19 0.46 14 1 0.00 0.00 0.00 0.08 -0.19 -0.46 -0.07 0.19 0.46 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 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 19 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 20 1 -0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 2695.5760 2702.2366 2705.1068 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4658 70.2692 40.8768 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 0.00 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 0.00 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 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 9 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 10 1 0.02 0.01 0.01 0.04 0.02 0.02 0.02 0.01 0.01 11 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 14 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 16 6 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 17 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 18 1 -0.03 -0.28 0.64 -0.02 -0.25 0.57 -0.01 -0.12 0.28 19 1 0.03 -0.28 -0.64 -0.02 0.25 0.57 -0.01 0.12 0.28 20 1 0.00 0.00 0.00 -0.37 0.00 -0.09 0.76 0.00 0.18 21 1 0.00 0.00 0.00 0.05 0.00 0.23 -0.09 0.00 -0.43 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 -- 2717.5408 2718.9935 2748.0753 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7824 1.2230 27.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 5 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 8 1 0.01 0.70 -0.03 0.01 0.69 -0.03 0.00 -0.04 0.00 9 1 0.02 -0.01 0.01 0.03 -0.02 0.02 0.39 -0.17 0.27 10 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 -0.39 -0.17 -0.27 11 1 -0.01 0.70 0.03 0.01 -0.69 -0.03 0.00 -0.04 0.00 12 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 13 1 0.00 -0.01 0.03 0.00 0.02 -0.04 -0.05 -0.17 0.46 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.05 -0.17 -0.46 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 0.01 19 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 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 -- 2748.7222 2765.9754 2778.5931 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9935 93.7812 73.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.01 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 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 7 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 8 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 10 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 11 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 13 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 14 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 ------------------- - 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 -- 890.341851543.644281699.89292 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 0.00000 Z 0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02702 1.16914 1.06168 Zero-point vibrational energy 485025.4 (Joules/Mol) 115.92385 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.67 266.16 322.38 343.54 456.86 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.75 1312.81 1330.44 1373.55 1389.45 1390.14 1422.51 1439.22 1488.89 1510.46 1528.08 1536.55 1556.49 1563.34 1595.47 1604.62 1605.10 1646.60 1648.08 1663.32 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.95 1861.56 1865.19 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.33 3887.91 3892.04 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151865 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079893 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.373 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.277 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140377D-69 -69.852705 -160.841797 Total V=0 0.131816D+16 15.119969 34.815016 Vib (Bot) 0.348022D-83 -83.458393 -192.170052 Vib (Bot) 1 0.202651D+01 0.306750 0.706317 Vib (Bot) 2 0.108384D+01 0.034966 0.080513 Vib (Bot) 3 0.881275D+00 -0.054888 -0.126385 Vib (Bot) 4 0.821668D+00 -0.085303 -0.196418 Vib (Bot) 5 0.592880D+00 -0.227034 -0.522764 Vib (Bot) 6 0.522586D+00 -0.281842 -0.648966 Vib (Bot) 7 0.482269D+00 -0.316711 -0.729253 Vib (Bot) 8 0.372790D+00 -0.428535 -0.986739 Vib (Bot) 9 0.303712D+00 -0.517538 -1.191675 Vib (Bot) 10 0.256230D+00 -0.591371 -1.361681 Vib (V=0) 0.326799D+02 1.514281 3.486760 Vib (V=0) 1 0.258729D+01 0.412844 0.950609 Vib (V=0) 2 0.169361D+01 0.228814 0.526865 Vib (V=0) 3 0.151324D+01 0.179907 0.414250 Vib (V=0) 4 0.146184D+01 0.164900 0.379697 Vib (V=0) 5 0.127557D+01 0.105704 0.243392 Vib (V=0) 6 0.122325D+01 0.087517 0.201514 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050641 0.116606 Vib (V=0) 9 0.108501D+01 0.035435 0.081593 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547154D+06 5.738109 13.212485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019480 0.000006058 0.000024197 2 6 0.000030054 -0.000005489 -0.000012944 3 6 -0.000002873 -0.000011050 0.000009939 4 6 -0.000002996 0.000011163 0.000010014 5 6 0.000030224 0.000005502 -0.000013127 6 6 0.000019261 -0.000006118 0.000024344 7 1 0.000000933 0.000000571 0.000000099 8 1 0.000001625 -0.000002371 -0.000003014 9 1 0.000003274 -0.000001753 0.000001117 10 1 0.000003326 0.000001752 0.000001125 11 1 0.000001637 0.000002397 -0.000003011 12 1 0.000000958 -0.000000559 0.000000098 13 1 -0.000002409 -0.000000446 0.000000869 14 1 -0.000002382 0.000000389 0.000000849 15 6 0.000054752 0.000036006 -0.000060043 16 6 0.000054704 -0.000036093 -0.000060103 17 6 -0.000119909 -0.000000184 0.000090476 18 1 0.000000104 -0.000012731 0.000022845 19 1 0.000000135 0.000012771 0.000022957 20 1 0.000028829 -0.000000013 0.000037468 21 1 -0.000033058 0.000000034 -0.000032376 22 8 -0.000042781 0.000049379 -0.000030855 23 8 -0.000042890 -0.000049213 -0.000030924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119909 RMS 0.000029322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102471 RMS 0.000019642 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 --- 0.00222 0.00424 0.00588 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07177 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09754 0.10041 Eigenvalues --- 0.14220 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31568 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46295 0.64207 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018244 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R2 2.53483 0.00000 0.00000 -0.00001 -0.00001 2.53482 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R5 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93523 0.00005 0.00000 0.00006 0.00006 2.93529 R7 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R8 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R9 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R10 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R11 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R12 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R13 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R14 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R15 2.93523 0.00005 0.00000 0.00006 0.00006 2.93529 R16 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R17 2.94547 0.00003 0.00000 0.00007 0.00007 2.94554 R18 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R19 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 R20 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R21 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 R22 2.07545 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R23 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R24 2.72093 0.00008 0.00000 0.00019 0.00019 2.72112 R25 2.72093 0.00008 0.00000 0.00019 0.00019 2.72112 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A3 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A4 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A5 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A6 1.90121 0.00002 0.00000 0.00016 0.00016 1.90137 A7 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A8 1.85042 0.00000 0.00000 -0.00002 -0.00002 1.85041 A9 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A10 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A11 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A12 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A13 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A14 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A15 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A16 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A17 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A18 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A19 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A20 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A21 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A22 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A23 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A24 1.85042 0.00000 0.00000 -0.00002 -0.00002 1.85041 A25 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A26 1.90121 0.00002 0.00000 0.00016 0.00016 1.90137 A27 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A28 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A29 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A30 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A31 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A32 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A33 1.94887 0.00003 0.00000 0.00028 0.00028 1.94916 A34 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A35 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A36 1.81349 -0.00001 0.00000 -0.00012 -0.00012 1.81336 A37 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A39 1.94887 0.00003 0.00000 0.00029 0.00029 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A42 1.81349 -0.00001 0.00000 -0.00012 -0.00012 1.81336 A43 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A44 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A45 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A46 1.91524 0.00002 0.00000 0.00013 0.00013 1.91536 A47 1.91523 0.00002 0.00000 0.00013 0.00013 1.91536 A48 1.85502 -0.00005 0.00000 -0.00024 -0.00024 1.85478 A49 1.90011 0.00004 0.00000 0.00004 0.00004 1.90015 A50 1.90011 0.00004 0.00000 0.00004 0.00004 1.90015 D1 1.00627 0.00001 0.00000 0.00010 0.00010 1.00636 D2 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D3 -0.98949 0.00000 0.00000 0.00009 0.00009 -0.98939 D4 -2.13550 0.00000 0.00000 0.00015 0.00015 -2.13535 D5 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D6 2.15194 0.00000 0.00000 0.00015 0.00015 2.15208 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14141 0.00000 0.00000 0.00006 0.00006 3.14146 D9 -3.14141 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95548 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D12 1.15809 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D13 -3.09393 -0.00001 0.00000 -0.00005 -0.00005 -3.09398 D14 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D15 -0.99521 0.00000 0.00000 0.00000 0.00000 -0.99521 D16 1.03595 0.00000 0.00000 0.00001 0.00001 1.03596 D17 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D18 -3.09553 0.00001 0.00000 0.00006 0.00006 -3.09548 D19 -1.06437 0.00001 0.00000 0.00007 0.00007 -1.06430 D20 0.93850 -0.00001 0.00000 -0.00009 -0.00009 0.93841 D21 -3.11079 -0.00001 0.00000 -0.00019 -0.00019 -3.11097 D22 -1.08457 -0.00001 0.00000 -0.00019 -0.00019 -1.08476 D23 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D24 1.16238 0.00000 0.00000 -0.00012 -0.00012 1.16226 D25 -3.09459 0.00000 0.00000 -0.00012 -0.00012 -3.09471 D26 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D27 -0.95245 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D28 1.07376 0.00000 0.00000 -0.00008 -0.00008 1.07368 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10271 0.00000 0.00000 0.00003 0.00003 2.10274 D31 -2.13353 0.00000 0.00000 0.00003 0.00003 -2.13351 D32 -2.10272 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D35 2.13353 0.00000 0.00000 -0.00003 -0.00003 2.13351 D36 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95548 0.00001 0.00000 0.00009 0.00009 0.95556 D39 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D40 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D41 -1.15809 0.00001 0.00000 0.00007 0.00007 -1.15803 D42 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D43 3.09553 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D44 3.09393 0.00001 0.00000 0.00005 0.00005 3.09398 D45 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D46 1.06438 -0.00001 0.00000 -0.00007 -0.00007 1.06430 D47 -1.00627 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D48 2.13549 0.00000 0.00000 -0.00015 -0.00015 2.13535 D49 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D50 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D51 0.98949 0.00000 0.00000 -0.00009 -0.00009 0.98939 D52 -2.15194 0.00000 0.00000 -0.00015 -0.00015 -2.15208 D53 1.07152 0.00000 0.00000 0.00002 0.00002 1.07155 D54 -1.16238 0.00000 0.00000 0.00012 0.00012 -1.16226 D55 3.09459 0.00000 0.00000 0.00012 0.00012 3.09471 D56 -0.93850 0.00001 0.00000 0.00009 0.00009 -0.93841 D57 3.11079 0.00001 0.00000 0.00018 0.00018 3.11097 D58 1.08458 0.00001 0.00000 0.00018 0.00018 1.08476 D59 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D60 0.95245 0.00000 0.00000 0.00008 0.00008 0.95253 D61 -1.07376 0.00000 0.00000 0.00008 0.00008 -1.07368 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21232 0.00001 0.00000 0.00011 0.00011 -2.21221 D64 2.09593 0.00003 0.00000 0.00030 0.00030 2.09623 D65 2.21231 -0.00001 0.00000 -0.00010 -0.00010 2.21221 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97494 0.00002 0.00000 0.00020 0.00020 -1.97474 D68 -2.09594 -0.00003 0.00000 -0.00029 -0.00029 -2.09623 D69 1.97493 -0.00002 0.00000 -0.00019 -0.00019 1.97474 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81336 0.00000 0.00000 0.00024 0.00024 -1.81312 D72 0.25941 0.00000 0.00000 0.00034 0.00034 0.25975 D73 2.35869 0.00000 0.00000 0.00022 0.00022 2.35891 D74 1.81336 0.00000 0.00000 -0.00025 -0.00025 1.81311 D75 -0.25941 0.00000 0.00000 -0.00034 -0.00034 -0.25975 D76 -2.35869 0.00000 0.00000 -0.00023 -0.00023 -2.35891 D77 -2.42481 0.00000 0.00000 -0.00061 -0.00061 -2.42543 D78 1.64387 0.00000 0.00000 -0.00042 -0.00042 1.64345 D79 -0.42591 0.00001 0.00000 -0.00051 -0.00051 -0.42642 D80 2.42481 0.00000 0.00000 0.00061 0.00061 2.42543 D81 -1.64387 0.00000 0.00000 0.00043 0.00043 -1.64345 D82 0.42591 -0.00001 0.00000 0.00051 0.00051 0.42642 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.043825D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5545 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1044 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5533 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,22) 1.444 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R21 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4399 -DE/DX = 0.0001 ! ! R25 R(17,23) 1.4399 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.3394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2815 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2189 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.9312 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.7092 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0215 -DE/DX = 0.0 ! ! A9 A(8,2,16) 110.4248 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2361 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.354 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.2681 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8301 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.1818 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2681 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.8302 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2361 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.354 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.2815 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.7092 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0215 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.2189 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.9313 -DE/DX = 0.0 ! ! A27 A(11,5,15) 110.4248 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.6539 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.3394 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.0067 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6781 -DE/DX = 0.0 ! ! A32 A(5,15,18) 112.0476 -DE/DX = 0.0 ! ! A33 A(5,15,22) 111.6623 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.2568 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9591 -DE/DX = 0.0 ! ! A36 A(18,15,22) 103.9052 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.6781 -DE/DX = 0.0 ! ! A38 A(2,16,19) 112.0477 -DE/DX = 0.0 ! ! A39 A(2,16,23) 111.6622 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9591 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9052 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.0432 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.2874 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.2874 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.7349 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.7348 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.285 -DE/DX = -0.0001 ! ! A49 A(15,22,17) 108.8684 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.8684 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.6549 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2837 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -56.6934 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.3549 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 123.2968 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9894 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9894 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.7447 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 66.3539 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -177.2692 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.12 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0214 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.3555 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 61.5404 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -177.361 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -60.9841 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 53.7721 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -178.2349 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.1414 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -61.3935 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 66.5996 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -177.3069 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 177.4355 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -54.5714 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 61.522 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.4766 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -122.2425 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4767 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 117.2808 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 122.2424 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -117.281 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.7448 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.1201 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.5403 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -66.3538 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.0216 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 177.3611 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 177.2694 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.3553 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 60.9842 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.6549 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 122.3548 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.2836 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -0.7066 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 56.6934 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -123.2968 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 61.3936 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -66.5994 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 177.3071 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -53.7719 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 178.2351 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 62.1416 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -177.4353 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 54.5716 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -61.5219 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -126.7564 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 120.088 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 126.7561 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0002 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -113.1558 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -120.0883 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 113.1554 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0002 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -103.8977 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 14.8632 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 135.143 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 103.898 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -14.8629 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -135.1427 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -138.9317 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 94.1869 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -24.4027 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 138.9315 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -94.1871 -DE/DX = 0.0 ! ! 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:55:23 2017.