Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7816. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \exercise2_EXOproduct_opt_min_pm6_trial1.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; --------------------------------------- exercise2_EXOproduct_opt_min_pm6_trial1 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64942 -0.67099 1.46542 C -0.64925 0.67037 1.46577 C -0.76533 1.30244 0.09454 C -2.07832 0.77367 -0.5481 C -2.0785 -0.77288 -0.54851 C -0.76565 -1.30231 0.09386 H -0.57607 -1.31011 2.33065 H -0.57575 1.30902 2.33133 H -0.74846 2.40849 0.14058 H -2.94278 1.15623 0.02301 H -2.94306 -1.15555 0.02238 H -0.74904 -2.40839 0.13932 H -2.18894 1.16607 -1.57272 H -2.1892 -1.16471 -1.57334 C 0.39058 -0.77916 -0.80177 C 0.39076 0.77948 -0.80137 C 2.28511 -0.00035 0.34293 H 0.37212 -1.23314 -1.81027 H 0.37239 1.23397 -1.80964 H 3.3493 -0.00041 0.06891 H 2.06401 -0.00059 1.42019 O 1.68344 1.15221 -0.27672 O 1.68316 -1.15246 -0.27728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,10) 1.1045 estimate D2E/DX2 ! ! R11 R(4,13) 1.1028 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1045 estimate D2E/DX2 ! ! R14 R(5,14) 1.1028 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,15) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.5586 estimate D2E/DX2 ! ! R18 R(15,18) 1.1061 estimate D2E/DX2 ! ! R19 R(15,23) 1.444 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,22) 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) 126.3389 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6544 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3388 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2837 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2195 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.947 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7087 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0022 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4255 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.899 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2387 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.3529 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.2691 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.829 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8991 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.269 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.829 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2386 estimate D2E/DX2 ! ! A23 A(6,5,14) 110.3528 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.1817 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2838 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2195 estimate D2E/DX2 ! ! A27 A(1,6,15) 108.9466 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7086 estimate D2E/DX2 ! ! A29 A(5,6,15) 106.0023 estimate D2E/DX2 ! ! A30 A(12,6,15) 110.4256 estimate D2E/DX2 ! ! A31 A(6,15,16) 109.6785 estimate D2E/DX2 ! ! A32 A(6,15,18) 112.0281 estimate D2E/DX2 ! ! A33 A(6,15,23) 111.7039 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2462 estimate D2E/DX2 ! ! A35 A(16,15,23) 104.9703 estimate D2E/DX2 ! ! A36 A(18,15,23) 103.8859 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.6785 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0281 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.7041 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2462 estimate D2E/DX2 ! ! A41 A(15,16,22) 104.9703 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.8858 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0387 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.2962 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.2963 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7326 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7325 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.2761 estimate D2E/DX2 ! ! A49 A(16,22,17) 108.8883 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8884 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9918 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.992 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6542 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.283 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 56.6805 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.3534 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7093 estimate D2E/DX2 ! ! D10 D(7,1,6,15) -123.3119 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6541 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.2833 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6806 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3532 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7094 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.3121 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7438 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.357 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -177.2654 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.121 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.0202 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 59.3573 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.551 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3482 estimate D2E/DX2 ! ! D25 D(16,3,4,13) -60.9706 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 53.7597 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2761 estimate D2E/DX2 ! ! D28 D(2,3,16,22) -62.1925 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -61.406 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5583 estimate D2E/DX2 ! ! D31 D(4,3,16,22) -177.3581 estimate D2E/DX2 ! ! D32 D(9,3,16,15) 177.435 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -54.6007 estimate D2E/DX2 ! ! D34 D(9,3,16,22) 61.4829 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4804 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -122.2389 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4792 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0006 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 117.2813 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 122.2402 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -117.28 estimate D2E/DX2 ! ! D43 D(13,4,5,14) 0.0007 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7429 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.1203 estimate D2E/DX2 ! ! D46 D(4,5,6,15) -61.5516 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.3579 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.0195 estimate D2E/DX2 ! ! D49 D(11,5,6,15) 177.3476 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 177.2646 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -59.3581 estimate D2E/DX2 ! ! D52 D(14,5,6,15) 60.9701 estimate D2E/DX2 ! ! D53 D(1,6,15,16) -53.761 estimate D2E/DX2 ! ! D54 D(1,6,15,18) 178.2747 estimate D2E/DX2 ! ! D55 D(1,6,15,23) 62.1911 estimate D2E/DX2 ! ! D56 D(5,6,15,16) 61.4047 estimate D2E/DX2 ! ! D57 D(5,6,15,18) -66.5596 estimate D2E/DX2 ! ! D58 D(5,6,15,23) 177.3568 estimate D2E/DX2 ! ! D59 D(12,6,15,16) -177.4362 estimate D2E/DX2 ! ! D60 D(12,6,15,18) 54.5995 estimate D2E/DX2 ! ! D61 D(12,6,15,23) -61.4841 estimate D2E/DX2 ! ! D62 D(6,15,16,3) 0.001 estimate D2E/DX2 ! ! D63 D(6,15,16,19) -126.721 estimate D2E/DX2 ! ! D64 D(6,15,16,22) 120.1451 estimate D2E/DX2 ! ! D65 D(18,15,16,3) 126.7229 estimate D2E/DX2 ! ! D66 D(18,15,16,19) 0.001 estimate D2E/DX2 ! ! D67 D(18,15,16,22) -113.133 estimate D2E/DX2 ! ! D68 D(23,15,16,3) -120.143 estimate D2E/DX2 ! ! D69 D(23,15,16,19) 113.1351 estimate D2E/DX2 ! ! D70 D(23,15,16,22) 0.0011 estimate D2E/DX2 ! ! D71 D(6,15,23,17) -103.9892 estimate D2E/DX2 ! ! D72 D(16,15,23,17) 14.8008 estimate D2E/DX2 ! ! D73 D(18,15,23,17) 135.0649 estimate D2E/DX2 ! ! D74 D(3,16,22,17) 103.9874 estimate D2E/DX2 ! ! D75 D(15,16,22,17) -14.8026 estimate D2E/DX2 ! ! D76 D(19,16,22,17) -135.0667 estimate D2E/DX2 ! ! D77 D(20,17,22,16) 138.8332 estimate D2E/DX2 ! ! D78 D(21,17,22,16) -94.2864 estimate D2E/DX2 ! ! D79 D(23,17,22,16) 24.2942 estimate D2E/DX2 ! ! D80 D(20,17,23,15) -138.8324 estimate D2E/DX2 ! ! D81 D(21,17,23,15) 94.2872 estimate D2E/DX2 ! ! D82 D(22,17,23,15) -24.2935 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 -0.649416 -0.670987 1.465415 2 6 0 -0.649250 0.670368 1.465765 3 6 0 -0.765334 1.302439 0.094543 4 6 0 -2.078316 0.773667 -0.548099 5 6 0 -2.078499 -0.772884 -0.548512 6 6 0 -0.765650 -1.302312 0.093862 7 1 0 -0.576070 -1.310112 2.330647 8 1 0 -0.575747 1.309023 2.331331 9 1 0 -0.748455 2.408489 0.140583 10 1 0 -2.942780 1.156231 0.023006 11 1 0 -2.943059 -1.155548 0.022380 12 1 0 -0.749041 -2.408390 0.139323 13 1 0 -2.188937 1.166070 -1.572717 14 1 0 -2.189201 -1.164714 -1.573340 15 6 0 0.390578 -0.779159 -0.801770 16 6 0 0.390758 0.779475 -0.801374 17 6 0 2.285113 -0.000348 0.342934 18 1 0 0.372122 -1.233139 -1.810267 19 1 0 0.372390 1.233972 -1.809640 20 1 0 3.349303 -0.000408 0.068907 21 1 0 2.064006 -0.000585 1.420190 22 8 0 1.683439 1.152210 -0.276723 23 8 0 1.683163 -1.152461 -0.277284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405647 1.514344 0.000000 4 C 2.860598 2.471548 1.554513 0.000000 5 C 2.471551 2.860601 2.538678 1.546551 0.000000 6 C 1.514344 2.405646 2.604751 2.538680 1.554513 7 H 1.078187 2.162331 3.444039 3.858245 3.291727 8 H 2.162331 1.078187 2.244818 3.291722 3.858250 9 H 3.353828 2.187924 1.107136 2.217083 3.516391 10 H 3.267841 2.752798 2.183521 1.104452 2.189771 11 H 2.752807 3.267857 3.284721 2.189771 1.104452 12 H 2.187925 3.353827 3.711135 3.516391 2.217083 13 H 3.869774 3.442198 2.196588 1.102751 2.195617 14 H 3.442199 3.869772 3.300920 2.195617 1.102750 15 C 2.496681 2.885149 2.544123 2.927636 2.482040 16 C 2.885158 2.496686 1.553289 2.482037 2.927625 17 C 3.212659 3.212646 3.326286 4.520238 4.520243 18 H 3.477017 3.924146 3.369164 3.409543 2.794531 19 H 3.924149 3.477021 2.219238 2.794517 3.409512 20 H 4.288317 4.288307 4.316052 5.517149 5.517151 21 H 2.795379 2.795356 3.385318 4.651071 4.651084 22 O 3.435303 2.951250 2.481309 3.790480 4.234623 23 O 2.951227 3.435269 3.487109 4.234623 3.790481 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444038 2.619135 0.000000 9 H 3.711135 4.319038 2.457240 0.000000 10 H 3.284714 4.124242 3.309767 2.529236 0.000000 11 H 2.183520 3.309777 4.124261 4.187197 2.311779 12 H 1.107136 2.457241 4.319038 4.816879 4.187188 13 H 3.300930 4.895821 4.226631 2.560076 1.764854 14 H 2.196587 4.226635 4.895821 4.216760 2.915988 15 C 1.553290 3.320897 3.887237 3.513762 3.941734 16 C 2.544123 3.887247 3.320903 2.199722 3.454566 17 C 3.326305 3.721942 3.721921 3.878914 5.363851 18 H 2.219238 4.248784 4.951149 4.280533 4.478678 19 H 3.369153 4.951153 4.248792 2.537549 3.788798 20 H 4.316065 4.715861 4.715845 4.753898 6.397674 21 H 3.385350 3.084444 3.084404 3.918031 5.325247 22 O 3.487126 4.238725 3.454049 2.768843 4.635920 23 O 2.481308 3.454025 4.238685 4.332175 5.178763 11 12 13 14 15 11 H 0.000000 12 H 2.529230 0.000000 13 H 2.915981 4.216770 0.000000 14 H 1.764854 2.560079 2.330784 0.000000 15 C 3.454566 2.199723 3.321471 2.720153 0.000000 16 C 3.941728 3.513764 2.720157 3.321444 1.558634 17 C 5.363863 3.878945 5.004735 5.004732 2.346520 18 H 3.788805 2.537543 3.517337 2.573168 1.106121 19 H 4.478650 4.280522 2.573157 3.517283 2.251406 20 H 6.397682 4.753920 5.893022 5.893014 3.180972 21 H 5.325271 3.918084 5.329737 5.329746 2.888537 22 O 5.178773 4.332196 4.083514 4.695391 2.382719 23 O 4.635918 2.768851 4.695412 4.083517 1.444028 16 17 18 19 20 16 C 0.000000 17 C 2.346518 0.000000 18 H 2.251406 3.132983 0.000000 19 H 1.106122 3.132991 2.467111 0.000000 20 H 3.180974 1.098905 3.730218 3.730234 0.000000 21 H 2.888529 1.099713 3.849352 3.849350 1.864927 22 O 1.444027 1.440270 3.124292 2.018754 2.055016 23 O 2.382721 1.440270 2.018756 3.124308 2.055017 21 22 23 21 H 0.000000 22 O 2.086452 0.000000 23 O 2.086451 2.304671 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 -0.602121 -0.670702 1.470009 2 6 0 -0.602109 0.670653 1.470029 3 6 0 -0.724290 1.302374 0.099175 4 6 0 -2.040021 0.773293 -0.537563 5 6 0 -2.040026 -0.773258 -0.537596 6 6 0 -0.724306 -1.302377 0.099134 7 1 0 -0.524900 -1.309606 2.335067 8 1 0 -0.524879 1.309529 2.335107 9 1 0 -0.707337 2.408437 0.144869 10 1 0 -2.902012 1.155898 0.037241 11 1 0 -2.902025 -1.155881 0.037183 12 1 0 -0.707369 -2.408442 0.144793 13 1 0 -2.155188 1.165431 -1.561781 14 1 0 -2.155184 -1.165353 -1.561831 15 6 0 0.427915 -0.779311 -0.801697 16 6 0 0.427916 0.779323 -0.801684 17 6 0 2.327370 -0.000001 0.334481 18 1 0 0.405081 -1.233541 -1.809992 19 1 0 0.405065 1.233570 -1.809971 20 1 0 3.390346 -0.000006 0.055782 21 1 0 2.110998 0.000001 1.412699 22 8 0 1.722846 1.152336 -0.282809 23 8 0 1.722835 -1.152336 -0.282803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267731 1.1684962 1.0611327 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 387.9873204966 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) = -0.114056267683 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 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -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 4.159083 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122500 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 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858974 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 0.858614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 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 3.899107 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773288 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862710 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 0.862709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865745 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883921 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483925 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483927 Mulliken charges: 1 1 C -0.159083 2 C -0.159086 3 C -0.122499 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141386 11 H 0.141386 12 H 0.141026 13 H 0.132150 14 H 0.132150 15 C 0.100893 16 C 0.100892 17 C 0.226712 18 H 0.137290 19 H 0.137291 20 H 0.134255 21 H 0.116079 22 O -0.483925 23 O -0.483927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013682 2 C -0.013685 3 C 0.018527 4 C 0.002377 5 C 0.002377 6 C 0.018527 15 C 0.238183 16 C 0.238183 17 C 0.477046 22 O -0.483925 23 O -0.483927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2728 Y= 0.0000 Z= -0.0432 Tot= 2.2732 N-N= 3.879873204966D+02 E-N=-6.995768777215D+02 KE=-3.767439001016D+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 0.000016290 -0.000008096 -0.000003606 2 6 0.000016191 0.000008283 -0.000003378 3 6 0.000014146 0.000001479 -0.000009794 4 6 -0.000000543 0.000001380 0.000021882 5 6 -0.000000324 -0.000001475 0.000022429 6 6 0.000014599 -0.000001140 -0.000009670 7 1 0.000001839 0.000000710 -0.000002473 8 1 0.000001854 -0.000000791 -0.000002565 9 1 0.000000596 -0.000000665 -0.000000546 10 1 0.000003570 -0.000000681 0.000001748 11 1 0.000003344 0.000000644 0.000001755 12 1 0.000000609 0.000000709 -0.000000584 13 1 -0.000000947 -0.000000824 0.000005163 14 1 -0.000001023 0.000000786 0.000004944 15 6 0.000032112 -0.000007632 -0.000036252 16 6 0.000032444 0.000007355 -0.000036153 17 6 -0.000051077 -0.000000158 0.000037162 18 1 -0.000004148 0.000003689 -0.000000903 19 1 -0.000004121 -0.000003682 -0.000000799 20 1 -0.000384958 -0.000000001 0.000095465 21 1 0.000055956 0.000000082 -0.000373174 22 8 0.000126705 -0.000215791 0.000144778 23 8 0.000126884 0.000215817 0.000144572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384958 RMS 0.000083241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396602 RMS 0.000057537 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 0.07305 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 --- 0.25528 0.25753 0.27097 0.27424 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 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-2.30345912D-06 EMin= 3.63877881D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00123867 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00001 0.00000 0.00003 0.00003 2.53483 R2 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R5 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R7 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R9 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R10 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R11 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R12 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R13 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R14 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93529 -0.00002 0.00000 -0.00007 -0.00007 2.93523 R17 2.94539 -0.00005 0.00000 0.00007 0.00007 2.94547 R18 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R19 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R20 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R21 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R22 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07546 R23 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R24 2.72171 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R25 2.72172 -0.00026 0.00000 -0.00080 -0.00080 2.72092 A1 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A5 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A8 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A9 1.90148 -0.00002 0.00000 -0.00029 -0.00028 1.90120 A10 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A11 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A12 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A13 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A14 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A15 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A16 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A17 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A18 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A19 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A20 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A21 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A22 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A23 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A24 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A25 1.87246 0.00000 0.00000 -0.00003 -0.00003 1.87242 A26 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A27 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A28 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A29 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A30 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A31 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A32 1.95526 0.00002 0.00000 0.00035 0.00035 1.95561 A33 1.94960 -0.00004 0.00000 -0.00076 -0.00076 1.94885 A34 1.99397 -0.00001 0.00000 0.00019 0.00019 1.99416 A35 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A36 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A38 1.95526 0.00002 0.00000 0.00035 0.00035 1.95560 A39 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94885 A40 1.99397 -0.00001 0.00000 0.00019 0.00019 1.99416 A41 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A42 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A43 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A44 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A45 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A46 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A47 1.91519 -0.00002 0.00000 0.00003 0.00003 1.91522 A48 1.85487 0.00014 0.00000 0.00018 0.00018 1.85505 A49 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 A50 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D3 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 0.00000 0.00000 -1.00626 D6 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D7 0.98926 0.00000 0.00000 0.00023 0.00023 0.98950 D8 2.13547 0.00000 0.00000 0.00004 0.00004 2.13551 D9 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D10 -2.15220 0.00001 0.00000 0.00028 0.00028 -2.15192 D11 1.00625 0.00001 0.00000 0.00001 0.00001 1.00626 D12 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D13 -0.98926 0.00000 0.00000 -0.00023 -0.00023 -0.98949 D14 -2.13547 0.00000 0.00000 -0.00004 -0.00004 -2.13551 D15 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D16 2.15220 -0.00001 0.00000 -0.00028 -0.00028 2.15192 D17 -0.95546 0.00000 0.00000 -0.00001 -0.00001 -0.95547 D18 1.15815 0.00000 0.00000 -0.00005 -0.00005 1.15809 D19 -3.09387 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D20 -3.10880 0.00000 0.00000 0.00001 0.00001 -3.10878 D21 -0.99519 0.00000 0.00000 -0.00003 -0.00003 -0.99522 D22 1.03598 0.00000 0.00000 -0.00004 -0.00004 1.03594 D23 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D24 -3.09531 -0.00002 0.00000 -0.00023 -0.00023 -3.09554 D25 -1.06414 -0.00002 0.00000 -0.00024 -0.00024 -1.06438 D26 0.93828 0.00001 0.00000 0.00022 0.00022 0.93850 D27 -3.11150 0.00001 0.00000 0.00073 0.00073 -3.11078 D28 -1.08546 0.00005 0.00000 0.00090 0.00090 -1.08456 D29 -1.07174 0.00001 0.00000 0.00022 0.00022 -1.07152 D30 1.16166 0.00002 0.00000 0.00072 0.00072 1.16239 D31 -3.09548 0.00005 0.00000 0.00090 0.00090 -3.09458 D32 3.09683 -0.00001 0.00000 0.00000 0.00000 3.09683 D33 -0.95296 0.00000 0.00000 0.00051 0.00051 -0.95245 D34 1.07308 0.00003 0.00000 0.00068 0.00068 1.07376 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.10278 0.00000 0.00000 -0.00006 -0.00006 2.10272 D37 -2.13347 0.00000 0.00000 -0.00006 -0.00006 -2.13353 D38 -2.10276 0.00000 0.00000 0.00005 0.00005 -2.10271 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D41 2.13349 0.00000 0.00000 0.00004 0.00004 2.13354 D42 -2.04692 0.00000 0.00000 -0.00001 -0.00001 -2.04693 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D44 0.95544 0.00000 0.00000 0.00002 0.00002 0.95547 D45 3.10878 0.00000 0.00000 -0.00001 -0.00001 3.10878 D46 -1.07428 0.00002 0.00000 0.00020 0.00020 -1.07408 D47 -1.15816 0.00000 0.00000 0.00006 0.00006 -1.15810 D48 0.99518 0.00000 0.00000 0.00003 0.00003 0.99521 D49 3.09530 0.00002 0.00000 0.00024 0.00024 3.09554 D50 3.09385 0.00000 0.00000 0.00007 0.00007 3.09392 D51 -1.03599 0.00000 0.00000 0.00004 0.00004 -1.03595 D52 1.06413 0.00001 0.00000 0.00025 0.00025 1.06438 D53 -0.93831 -0.00001 0.00000 -0.00020 -0.00020 -0.93851 D54 3.11148 -0.00001 0.00000 -0.00071 -0.00071 3.11077 D55 1.08544 -0.00005 0.00000 -0.00088 -0.00088 1.08456 D56 1.07171 -0.00001 0.00000 -0.00020 -0.00020 1.07151 D57 -1.16168 -0.00002 0.00000 -0.00071 -0.00071 -1.16239 D58 3.09546 -0.00005 0.00000 -0.00088 -0.00088 3.09458 D59 -3.09685 0.00001 0.00000 0.00001 0.00001 -3.09683 D60 0.95294 0.00000 0.00000 -0.00050 -0.00050 0.95244 D61 -1.07310 -0.00003 0.00000 -0.00067 -0.00067 -1.07377 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.21170 -0.00002 0.00000 -0.00062 -0.00062 -2.21232 D64 2.09693 -0.00005 0.00000 -0.00101 -0.00101 2.09591 D65 2.21173 0.00002 0.00000 0.00060 0.00060 2.21233 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -1.97454 -0.00003 0.00000 -0.00041 -0.00041 -1.97495 D68 -2.09689 0.00005 0.00000 0.00099 0.00099 -2.09590 D69 1.97458 0.00003 0.00000 0.00038 0.00038 1.97496 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.81495 0.00002 0.00000 0.00153 0.00153 -1.81342 D72 0.25832 0.00000 0.00000 0.00101 0.00101 0.25934 D73 2.35733 0.00000 0.00000 0.00130 0.00130 2.35862 D74 1.81492 -0.00002 0.00000 -0.00151 -0.00151 1.81341 D75 -0.25835 0.00000 0.00000 -0.00100 -0.00100 -0.25935 D76 -2.35736 0.00000 0.00000 -0.00128 -0.00128 -2.35864 D77 2.42310 0.00003 0.00000 0.00162 0.00162 2.42472 D78 -1.64561 0.00000 0.00000 0.00164 0.00164 -1.64397 D79 0.42401 0.00004 0.00000 0.00179 0.00179 0.42580 D80 -2.42308 -0.00003 0.00000 -0.00163 -0.00163 -2.42471 D81 1.64562 0.00000 0.00000 -0.00164 -0.00164 1.64398 D82 -0.42400 -0.00004 0.00000 -0.00180 -0.00180 -0.42580 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008311 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-1.151605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648037 -0.670992 1.464745 2 6 0 -0.647879 0.670381 1.465095 3 6 0 -0.764914 1.302441 0.093947 4 6 0 -2.078323 0.773651 -0.547723 5 6 0 -2.078505 -0.772873 -0.548129 6 6 0 -0.765224 -1.302309 0.093268 7 1 0 -0.574046 -1.310121 2.329915 8 1 0 -0.573736 1.309042 2.330597 9 1 0 -0.748015 2.408490 0.139980 10 1 0 -2.942343 1.156198 0.024058 11 1 0 -2.942618 -1.155517 0.023447 12 1 0 -0.748589 -2.408386 0.138724 13 1 0 -2.189738 1.166069 -1.572241 14 1 0 -2.190007 -1.164726 -1.572853 15 6 0 0.390698 -0.779175 -0.802710 16 6 0 0.390880 0.779499 -0.802307 17 6 0 2.283103 -0.000355 0.344124 18 1 0 0.372536 -1.233336 -1.811130 19 1 0 0.372819 1.234186 -1.810491 20 1 0 3.347305 -0.000413 0.072644 21 1 0 2.059608 -0.000604 1.420283 22 8 0 1.683208 1.151949 -0.276749 23 8 0 1.682933 -1.152202 -0.277335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514345 0.000000 4 C 2.860549 2.471491 1.554477 0.000000 5 C 2.471493 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538643 1.554477 7 H 1.078183 2.162349 3.444047 3.858206 3.291681 8 H 2.162349 1.078184 2.244815 3.291679 3.858207 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183453 1.104449 2.189733 11 H 2.752673 3.267733 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516356 2.217057 13 H 3.869744 3.442157 2.196566 1.102743 2.195603 14 H 3.442157 3.869742 3.300913 2.195603 1.102743 15 C 2.496403 2.884925 2.544122 2.927857 2.482300 16 C 2.884926 2.496405 1.553255 2.482299 2.927854 17 C 3.208914 3.208912 3.324196 4.518464 4.518465 18 H 3.476946 3.924160 3.369462 3.410411 2.795496 19 H 3.924159 3.476947 2.219455 2.795491 3.410401 20 H 4.283735 4.283734 4.313726 5.515566 5.515566 21 H 2.789756 2.789752 3.381571 4.647041 4.647045 22 O 3.433747 2.949558 2.480598 3.790204 4.234274 23 O 2.949547 3.433738 3.486414 4.234273 3.790203 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309650 2.529179 0.000000 11 H 2.183453 3.309657 4.124148 4.187123 2.311715 12 H 1.107135 2.457227 4.319045 4.816876 4.187119 13 H 3.300917 4.895794 4.226588 2.560054 1.764846 14 H 2.196565 4.226590 4.895792 4.216753 2.915960 15 C 1.553255 3.320538 3.886952 3.513764 3.941874 16 C 2.544122 3.886953 3.320540 2.199682 3.454730 17 C 3.324201 3.717816 3.717812 3.877098 5.361469 18 H 2.219456 4.248548 4.951062 4.280813 4.479532 19 H 3.369459 4.951062 4.248550 2.537635 3.789716 20 H 4.313729 4.710372 4.710370 4.751736 6.395294 21 H 3.381580 3.078701 3.078692 3.914800 5.320447 22 O 3.486419 4.236943 3.452062 2.768285 4.635324 23 O 2.480595 3.452049 4.236932 4.331534 5.178101 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 2.915957 4.216757 0.000000 14 H 1.764846 2.560053 2.330795 0.000000 15 C 3.454730 2.199682 3.321866 2.720626 0.000000 16 C 3.941873 3.513764 2.720630 3.321856 1.558673 17 C 5.361473 3.877107 5.003930 5.003926 2.345845 18 H 3.789719 2.537635 3.518445 2.574511 1.106120 19 H 4.479524 4.280809 2.574510 3.518427 2.251569 20 H 6.395297 4.751742 5.892807 5.892802 3.180290 21 H 5.320455 3.914815 5.326656 5.326657 2.886717 22 O 5.178106 4.331540 4.083896 4.695600 2.382532 23 O 4.635322 2.768285 4.695609 4.083894 1.443967 16 17 18 19 20 16 C 0.000000 17 C 2.345844 0.000000 18 H 2.251569 3.132991 0.000000 19 H 1.106121 3.132993 2.467523 0.000000 20 H 3.180291 1.098284 3.730678 3.730684 0.000000 21 H 2.886714 1.099122 3.848100 3.848099 1.863946 22 O 1.443967 1.439849 3.124384 2.018972 2.054077 23 O 2.382533 1.439850 2.018973 3.124391 2.054079 21 22 23 21 H 0.000000 22 O 2.085660 0.000000 23 O 2.085658 2.304152 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 -0.600311 -0.670694 1.469701 2 6 0 -0.600310 0.670679 1.469708 3 6 0 -0.723913 1.302375 0.098969 4 6 0 -2.040282 0.773267 -0.536339 5 6 0 -2.040283 -0.773258 -0.536349 6 6 0 -0.723917 -1.302375 0.098956 7 1 0 -0.522148 -1.309593 2.334674 8 1 0 -0.522145 1.309570 2.334687 9 1 0 -0.706927 2.408437 0.144639 10 1 0 -2.901631 1.155858 0.039429 11 1 0 -2.901635 -1.155856 0.039410 12 1 0 -0.706936 -2.408439 0.144615 13 1 0 -2.156595 1.165409 -1.560418 14 1 0 -2.156590 -1.165386 -1.560434 15 6 0 0.427687 -0.779334 -0.802620 16 6 0 0.427687 0.779339 -0.802615 17 6 0 2.325410 0.000000 0.335041 18 1 0 0.404803 -1.233756 -1.810826 19 1 0 0.404797 1.233767 -1.810819 20 1 0 3.388314 -0.000002 0.058524 21 1 0 2.107014 0.000001 1.412246 22 8 0 1.722444 1.152076 -0.283279 23 8 0 1.722440 -1.152076 -0.283275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270267 1.1691506 1.0616817 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 388.0298188748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000186 -0.000001 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) = -0.114057260182 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.000020550 0.000006111 0.000025173 2 6 -0.000020046 -0.000006179 0.000025303 3 6 -0.000031624 0.000005587 -0.000013536 4 6 0.000003051 0.000011539 0.000010380 5 6 0.000003077 -0.000011458 0.000010363 6 6 -0.000031404 -0.000005430 -0.000013403 7 1 -0.000001000 0.000000606 0.000000062 8 1 -0.000001043 -0.000000650 0.000000049 9 1 -0.000001782 0.000002434 -0.000003100 10 1 -0.000003482 0.000001841 0.000001177 11 1 -0.000003464 -0.000001797 0.000001169 12 1 -0.000001706 -0.000002470 -0.000003050 13 1 0.000002558 -0.000000456 0.000000955 14 1 0.000002420 0.000000395 0.000000856 15 6 -0.000056173 -0.000036931 -0.000060981 16 6 -0.000056154 0.000036859 -0.000061223 17 6 0.000122081 -0.000000173 0.000093410 18 1 0.000000084 0.000013068 0.000023982 19 1 0.000000121 -0.000013110 0.000023918 20 1 -0.000028945 -0.000000032 0.000038303 21 1 0.000033295 0.000000082 -0.000032310 22 8 0.000045257 0.000050273 -0.000033561 23 8 0.000045429 -0.000050110 -0.000033934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122081 RMS 0.000030138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105458 RMS 0.000020251 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= -9.92D-07 DEPred=-1.15D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-03 DXNew= 5.0454D-01 1.9898D-02 Trust test= 8.62D-01 RLast= 6.63D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01299 0.01623 Eigenvalues --- 0.01902 0.01919 0.02757 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05058 0.05626 0.06869 0.07316 Eigenvalues --- 0.07634 0.07796 0.07843 0.07857 0.08444 Eigenvalues --- 0.08526 0.08799 0.09469 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21402 0.23583 0.24175 Eigenvalues --- 0.25529 0.25732 0.26977 0.27402 0.28075 Eigenvalues --- 0.29288 0.30728 0.32905 0.32906 0.33014 Eigenvalues --- 0.33132 0.33195 0.33202 0.33380 0.33380 Eigenvalues --- 0.33758 0.35834 0.36214 0.36214 0.36367 Eigenvalues --- 0.38970 0.45380 0.50999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.10687360D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87759 0.12241 Iteration 1 RMS(Cart)= 0.00022228 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 2.53483 0.00000 0.00000 0.00001 0.00000 2.53483 R2 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R9 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R11 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R12 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R14 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R17 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R18 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R19 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 R20 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R21 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 R22 2.07546 -0.00004 0.00014 -0.00033 -0.00018 2.07527 R23 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R24 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R25 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A3 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A8 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A9 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A10 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A11 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A12 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A13 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A14 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A15 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A17 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A21 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A22 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A23 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A24 1.85322 0.00000 0.00000 0.00000 0.00000 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A26 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A27 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A28 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A29 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A30 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A31 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A32 1.95561 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A33 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A34 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A35 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A36 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A39 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A41 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A42 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A43 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02514 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 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A47 1.91522 0.00002 0.00000 0.00007 0.00007 1.91529 A48 1.85505 -0.00006 -0.00002 -0.00013 -0.00015 1.85490 A49 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 A50 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14141 D3 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D6 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D7 0.98950 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D8 2.13551 -0.00001 0.00000 -0.00010 -0.00010 2.13541 D9 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01231 D10 -2.15192 0.00000 -0.00003 -0.00005 -0.00008 -2.15200 D11 1.00626 0.00001 0.00000 0.00009 0.00009 1.00635 D12 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D13 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D14 -2.13551 0.00001 0.00000 0.00010 0.00010 -2.13541 D15 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D16 2.15192 0.00000 0.00003 0.00005 0.00008 2.15200 D17 -0.95547 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D18 1.15809 -0.00001 0.00001 -0.00006 -0.00006 1.15804 D19 -3.09393 -0.00001 0.00001 -0.00006 -0.00006 -3.09399 D20 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D21 -0.99522 0.00000 0.00000 0.00002 0.00002 -0.99519 D22 1.03594 0.00000 0.00000 0.00002 0.00002 1.03597 D23 1.07408 0.00001 0.00002 0.00000 0.00003 1.07410 D24 -3.09554 0.00001 0.00003 0.00003 0.00006 -3.09549 D25 -1.06438 0.00001 0.00003 0.00003 0.00006 -1.06433 D26 0.93850 -0.00001 -0.00003 -0.00004 -0.00007 0.93843 D27 -3.11078 -0.00001 -0.00009 -0.00012 -0.00021 -3.11099 D28 -1.08456 -0.00001 -0.00011 -0.00003 -0.00014 -1.08470 D29 -1.07152 0.00000 -0.00003 0.00002 -0.00001 -1.07153 D30 1.16239 0.00000 -0.00009 -0.00006 -0.00015 1.16224 D31 -3.09458 0.00000 -0.00011 0.00003 -0.00008 -3.09466 D32 3.09683 0.00000 0.00000 0.00004 0.00004 3.09686 D33 -0.95245 0.00000 -0.00006 -0.00004 -0.00011 -0.95256 D34 1.07376 0.00000 -0.00008 0.00005 -0.00004 1.07373 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10272 0.00000 0.00001 0.00002 0.00002 2.10274 D37 -2.13353 0.00000 0.00001 0.00003 0.00003 -2.13350 D38 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D41 2.13354 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D42 -2.04693 0.00000 0.00000 -0.00001 -0.00001 -2.04694 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00001 0.00000 0.00009 0.00009 0.95555 D45 3.10878 0.00000 0.00000 0.00000 0.00001 3.10878 D46 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D47 -1.15810 0.00001 -0.00001 0.00007 0.00006 -1.15804 D48 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D49 3.09554 -0.00001 -0.00003 -0.00002 -0.00005 3.09548 D50 3.09392 0.00001 -0.00001 0.00007 0.00006 3.09398 D51 -1.03595 0.00000 -0.00001 -0.00002 -0.00002 -1.03597 D52 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D53 -0.93851 0.00001 0.00002 0.00005 0.00007 -0.93843 D54 3.11077 0.00001 0.00009 0.00013 0.00022 3.11099 D55 1.08456 0.00001 0.00011 0.00004 0.00015 1.08470 D56 1.07151 0.00000 0.00002 -0.00001 0.00001 1.07152 D57 -1.16239 0.00000 0.00009 0.00007 0.00015 -1.16224 D58 3.09458 0.00000 0.00011 -0.00003 0.00008 3.09466 D59 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D60 0.95244 0.00000 0.00006 0.00005 0.00011 0.95255 D61 -1.07377 0.00000 0.00008 -0.00004 0.00004 -1.07373 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21232 0.00001 0.00008 0.00006 0.00014 -2.21218 D64 2.09591 0.00003 0.00012 0.00011 0.00024 2.09615 D65 2.21233 -0.00001 -0.00007 -0.00007 -0.00014 2.21219 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97495 0.00002 0.00005 0.00005 0.00010 -1.97485 D68 -2.09590 -0.00003 -0.00012 -0.00012 -0.00024 -2.09614 D69 1.97496 -0.00002 -0.00005 -0.00006 -0.00011 1.97486 D70 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D71 -1.81342 0.00000 -0.00019 0.00017 -0.00002 -1.81344 D72 0.25934 0.00000 -0.00012 0.00017 0.00005 0.25939 D73 2.35862 0.00000 -0.00016 0.00010 -0.00006 2.35857 D74 1.81341 0.00000 0.00018 -0.00016 0.00002 1.81343 D75 -0.25935 0.00000 0.00012 -0.00016 -0.00004 -0.25939 D76 -2.35864 0.00000 0.00016 -0.00009 0.00006 -2.35857 D77 2.42472 0.00000 -0.00020 0.00033 0.00014 2.42485 D78 -1.64397 0.00000 -0.00020 0.00020 0.00000 -1.64397 D79 0.42580 -0.00001 -0.00022 0.00025 0.00004 0.42584 D80 -2.42471 0.00000 0.00020 -0.00034 -0.00014 -2.42485 D81 1.64398 0.00000 0.00020 -0.00020 0.00000 1.64398 D82 -0.42580 0.00001 0.00022 -0.00026 -0.00004 -0.42584 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.029532D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,23) 1.444 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R21 R(16,22) 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) 1.4398 -DE/DX = 0.0001 ! ! R25 R(17,23) 1.4398 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.236 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2361 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.1818 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.282 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.9305 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7092 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,15) 110.4248 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.6782 -DE/DX = 0.0 ! ! A32 A(6,15,18) 112.048 -DE/DX = 0.0 ! ! A33 A(6,15,23) 111.6606 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.2568 -DE/DX = 0.0 ! ! A35 A(16,15,23) 104.9595 -DE/DX = 0.0 ! ! A36 A(18,15,23) 103.9059 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,22) 111.6608 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(15,16,22) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,22) 103.9059 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.0434 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.2872 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.2873 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.7344 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.7343 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.2863 -DE/DX = -0.0001 ! ! A49 A(16,22,17) 108.869 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.989 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 56.6939 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3555 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7062 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -123.2961 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6547 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2836 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6937 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3555 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2961 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7446 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3539 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -177.2693 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.1202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0217 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.3551 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5401 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3614 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -60.9846 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 53.7722 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2345 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.1409 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -61.3935 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.5998 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -177.3066 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 177.4352 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5714 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 61.5221 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4768 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -122.2423 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4764 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 117.2812 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 122.2428 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -117.2806 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7443 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.12 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.5403 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3543 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0214 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 177.3611 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 177.2688 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.3555 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 60.9843 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -53.7726 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 178.234 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 62.1405 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 61.3932 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -66.6002 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 177.3063 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -177.4356 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 54.571 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -61.5225 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0002 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -126.7564 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 120.087 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 126.757 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0004 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -113.1562 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -120.0863 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 113.1571 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0005 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -103.9015 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) 14.8589 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 135.1392 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 103.9008 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) -14.8597 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -135.14 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 138.9261 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -94.1927 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) 24.3968 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -138.9257 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 94.1931 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) -24.3964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648037 -0.670992 1.464745 2 6 0 -0.647879 0.670381 1.465095 3 6 0 -0.764914 1.302441 0.093947 4 6 0 -2.078323 0.773651 -0.547723 5 6 0 -2.078505 -0.772873 -0.548129 6 6 0 -0.765224 -1.302309 0.093268 7 1 0 -0.574046 -1.310121 2.329915 8 1 0 -0.573736 1.309042 2.330597 9 1 0 -0.748015 2.408490 0.139980 10 1 0 -2.942343 1.156198 0.024058 11 1 0 -2.942618 -1.155517 0.023447 12 1 0 -0.748589 -2.408386 0.138724 13 1 0 -2.189738 1.166069 -1.572241 14 1 0 -2.190007 -1.164726 -1.572853 15 6 0 0.390698 -0.779175 -0.802710 16 6 0 0.390880 0.779499 -0.802307 17 6 0 2.283103 -0.000355 0.344124 18 1 0 0.372536 -1.233336 -1.811130 19 1 0 0.372819 1.234186 -1.810491 20 1 0 3.347305 -0.000413 0.072644 21 1 0 2.059608 -0.000604 1.420283 22 8 0 1.683208 1.151949 -0.276749 23 8 0 1.682933 -1.152202 -0.277335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514345 0.000000 4 C 2.860549 2.471491 1.554477 0.000000 5 C 2.471493 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538643 1.554477 7 H 1.078183 2.162349 3.444047 3.858206 3.291681 8 H 2.162349 1.078184 2.244815 3.291679 3.858207 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183453 1.104449 2.189733 11 H 2.752673 3.267733 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516356 2.217057 13 H 3.869744 3.442157 2.196566 1.102743 2.195603 14 H 3.442157 3.869742 3.300913 2.195603 1.102743 15 C 2.496403 2.884925 2.544122 2.927857 2.482300 16 C 2.884926 2.496405 1.553255 2.482299 2.927854 17 C 3.208914 3.208912 3.324196 4.518464 4.518465 18 H 3.476946 3.924160 3.369462 3.410411 2.795496 19 H 3.924159 3.476947 2.219455 2.795491 3.410401 20 H 4.283735 4.283734 4.313726 5.515566 5.515566 21 H 2.789756 2.789752 3.381571 4.647041 4.647045 22 O 3.433747 2.949558 2.480598 3.790204 4.234274 23 O 2.949547 3.433738 3.486414 4.234273 3.790203 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309650 2.529179 0.000000 11 H 2.183453 3.309657 4.124148 4.187123 2.311715 12 H 1.107135 2.457227 4.319045 4.816876 4.187119 13 H 3.300917 4.895794 4.226588 2.560054 1.764846 14 H 2.196565 4.226590 4.895792 4.216753 2.915960 15 C 1.553255 3.320538 3.886952 3.513764 3.941874 16 C 2.544122 3.886953 3.320540 2.199682 3.454730 17 C 3.324201 3.717816 3.717812 3.877098 5.361469 18 H 2.219456 4.248548 4.951062 4.280813 4.479532 19 H 3.369459 4.951062 4.248550 2.537635 3.789716 20 H 4.313729 4.710372 4.710370 4.751736 6.395294 21 H 3.381580 3.078701 3.078692 3.914800 5.320447 22 O 3.486419 4.236943 3.452062 2.768285 4.635324 23 O 2.480595 3.452049 4.236932 4.331534 5.178101 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 2.915957 4.216757 0.000000 14 H 1.764846 2.560053 2.330795 0.000000 15 C 3.454730 2.199682 3.321866 2.720626 0.000000 16 C 3.941873 3.513764 2.720630 3.321856 1.558673 17 C 5.361473 3.877107 5.003930 5.003926 2.345845 18 H 3.789719 2.537635 3.518445 2.574511 1.106120 19 H 4.479524 4.280809 2.574510 3.518427 2.251569 20 H 6.395297 4.751742 5.892807 5.892802 3.180290 21 H 5.320455 3.914815 5.326656 5.326657 2.886717 22 O 5.178106 4.331540 4.083896 4.695600 2.382532 23 O 4.635322 2.768285 4.695609 4.083894 1.443967 16 17 18 19 20 16 C 0.000000 17 C 2.345844 0.000000 18 H 2.251569 3.132991 0.000000 19 H 1.106121 3.132993 2.467523 0.000000 20 H 3.180291 1.098284 3.730678 3.730684 0.000000 21 H 2.886714 1.099122 3.848100 3.848099 1.863946 22 O 1.443967 1.439849 3.124384 2.018972 2.054077 23 O 2.382533 1.439850 2.018973 3.124391 2.054079 21 22 23 21 H 0.000000 22 O 2.085660 0.000000 23 O 2.085658 2.304152 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 -0.600311 -0.670694 1.469701 2 6 0 -0.600310 0.670679 1.469708 3 6 0 -0.723913 1.302375 0.098969 4 6 0 -2.040282 0.773267 -0.536339 5 6 0 -2.040283 -0.773258 -0.536349 6 6 0 -0.723917 -1.302375 0.098956 7 1 0 -0.522148 -1.309593 2.334674 8 1 0 -0.522145 1.309570 2.334687 9 1 0 -0.706927 2.408437 0.144639 10 1 0 -2.901631 1.155858 0.039429 11 1 0 -2.901635 -1.155856 0.039410 12 1 0 -0.706936 -2.408439 0.144615 13 1 0 -2.156595 1.165409 -1.560418 14 1 0 -2.156590 -1.165386 -1.560434 15 6 0 0.427687 -0.779334 -0.802620 16 6 0 0.427687 0.779339 -0.802615 17 6 0 2.325410 0.000000 0.335041 18 1 0 0.404803 -1.233756 -1.810826 19 1 0 0.404797 1.233767 -1.810819 20 1 0 3.388314 -0.000002 0.058524 21 1 0 2.107014 0.000001 1.412246 22 8 0 1.722444 1.152076 -0.283279 23 8 0 1.722440 -1.152076 -0.283275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270267 1.1691506 1.0616817 ********************************************************************** 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 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -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 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 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 4.159112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 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 4.271150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 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 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 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 0.858618 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 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 3.899163 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773306 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862664 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 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865797 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884021 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483810 Mulliken charges: 1 1 C -0.159112 2 C -0.159113 3 C -0.122508 4 C -0.271149 5 C -0.271150 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.100837 16 C 0.100837 17 C 0.226694 18 H 0.137336 19 H 0.137337 20 H 0.134203 21 H 0.115979 22 O -0.483809 23 O -0.483810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013706 2 C -0.013708 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.238174 16 C 0.238174 17 C 0.476876 22 O -0.483809 23 O -0.483810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2765 N-N= 3.880298188748D+02 E-N=-6.996566280624D+02 KE=-3.767653849880D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|MMN115|15-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exercis e2_EXOproduct_opt_min_pm6_trial1||0,1|C,-0.6480370686,-0.6709915487,1. 4647452317|C,-0.6478786371,0.6703809574,1.4650946517|C,-0.7649142307,1 .3024407221,0.0939471917|C,-2.0783225252,0.7736514459,-0.5477229725|C, -2.0785047525,-0.7728733056,-0.5481285047|C,-0.7652238167,-1.302309154 7,0.093268422|H,-0.5740460947,-1.3101211205,2.3299147854|H,-0.57373605 62,1.3090422598,2.3305970789|H,-0.7480151761,2.4084896393,0.1399796329 |H,-2.9423432278,1.1561979749,0.0240576105|H,-2.9426181013,-1.15551658 27,0.0234472454|H,-0.7485889314,-2.4083858149,0.1387242326|H,-2.189737 994,1.1660685316,-1.5722409686|H,-2.1900069638,-1.1647260785,-1.572852 9021|C,0.3906975004,-0.7791747482,-0.8027101693|C,0.3908803691,0.77949 85023,-0.8023068502|C,2.2831034149,-0.0003554868,0.3441242025|H,0.3725 357261,-1.2333362463,-1.8111296959|H,0.3728188362,1.2341863688,-1.8104 91069|H,3.347305247,-0.0004127023,0.0726440464|H,2.0596082303,-0.00060 38255,1.4202832201|O,1.6832079959,1.1519494711,-0.2767494793|O,1.68293 32561,-1.1522022586,-0.2773349402||Version=EM64W-G09RevD.01|State=1-A| HF=-0.1140573|RMSD=3.660e-009|RMSF=3.014e-005|Dipole=-0.8954274,0.0001 139,-0.0204934|PG=C01 [X(C9H12O2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:43:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_pm6_trial1.chk" --------------------------------------- exercise2_EXOproduct_opt_min_pm6_trial1 --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6480370686,-0.6709915487,1.4647452317 C,0,-0.6478786371,0.6703809574,1.4650946517 C,0,-0.7649142307,1.3024407221,0.0939471917 C,0,-2.0783225252,0.7736514459,-0.5477229725 C,0,-2.0785047525,-0.7728733056,-0.5481285047 C,0,-0.7652238167,-1.3023091547,0.093268422 H,0,-0.5740460947,-1.3101211205,2.3299147854 H,0,-0.5737360562,1.3090422598,2.3305970789 H,0,-0.7480151761,2.4084896393,0.1399796329 H,0,-2.9423432278,1.1561979749,0.0240576105 H,0,-2.9426181013,-1.1555165827,0.0234472454 H,0,-0.7485889314,-2.4083858149,0.1387242326 H,0,-2.189737994,1.1660685316,-1.5722409686 H,0,-2.1900069638,-1.1647260785,-1.5728529021 C,0,0.3906975004,-0.7791747482,-0.8027101693 C,0,0.3908803691,0.7794985023,-0.8023068502 C,0,2.2831034149,-0.0003554868,0.3441242025 H,0,0.3725357261,-1.2333362463,-1.8111296959 H,0,0.3728188362,1.2341863688,-1.810491069 H,0,3.347305247,-0.0004127023,0.0726440464 H,0,2.0596082303,-0.0006038255,1.4202832201 O,0,1.6832079959,1.1519494711,-0.2767494793 O,0,1.6829332561,-1.1522022586,-0.2773349402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5533 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(15,23) 1.444 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(16,22) 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) 1.4398 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4398 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6539 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3393 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0067 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2819 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2189 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.9306 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7093 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0217 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 110.4248 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.236 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.3541 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.268 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8302 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.1817 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2681 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.8302 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2361 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.354 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.1818 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.282 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2189 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 108.9305 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7092 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 106.0217 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 110.4248 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.6782 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 112.048 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 111.6606 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.2568 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 104.9595 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 103.9059 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.6782 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 112.0479 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 111.6608 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.2568 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 104.9594 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 103.9059 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.0434 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.2872 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.2873 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.7344 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.7343 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.2863 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 108.869 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9891 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.989 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.6545 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2837 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 56.6939 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.3555 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7062 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -123.2961 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.6547 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.2836 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -56.6937 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.3555 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7063 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 123.2961 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7446 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.3539 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -177.2693 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.1202 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.0217 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.3551 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.5401 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -177.3614 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -60.9846 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 53.7722 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -178.2345 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -62.1409 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -61.3935 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 66.5998 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -177.3066 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 177.4352 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -54.5714 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 61.5221 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.4768 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -122.2423 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.4764 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 117.2812 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 122.2428 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -117.2806 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0003 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7443 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.12 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -61.5403 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.3543 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.0214 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,15) 177.3611 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 177.2688 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.3555 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,15) 60.9843 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -53.7726 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 178.234 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) 62.1405 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 61.3932 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -66.6002 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) 177.3063 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) -177.4356 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) 54.571 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) -61.5225 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0002 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -126.7564 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) 120.087 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 126.757 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0004 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) -113.1562 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) -120.0863 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) 113.1571 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0005 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) -103.9015 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) 14.8589 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 135.1392 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) 103.9008 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) -14.8597 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) -135.14 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 138.9261 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -94.1927 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) 24.3968 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -138.9257 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 94.1931 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) -24.3964 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 -0.648037 -0.670992 1.464745 2 6 0 -0.647879 0.670381 1.465095 3 6 0 -0.764914 1.302441 0.093947 4 6 0 -2.078323 0.773651 -0.547723 5 6 0 -2.078505 -0.772873 -0.548129 6 6 0 -0.765224 -1.302309 0.093268 7 1 0 -0.574046 -1.310121 2.329915 8 1 0 -0.573736 1.309042 2.330597 9 1 0 -0.748015 2.408490 0.139980 10 1 0 -2.942343 1.156198 0.024058 11 1 0 -2.942618 -1.155517 0.023447 12 1 0 -0.748589 -2.408386 0.138724 13 1 0 -2.189738 1.166069 -1.572241 14 1 0 -2.190007 -1.164726 -1.572853 15 6 0 0.390698 -0.779175 -0.802710 16 6 0 0.390880 0.779499 -0.802307 17 6 0 2.283103 -0.000355 0.344124 18 1 0 0.372536 -1.233336 -1.811130 19 1 0 0.372819 1.234186 -1.810491 20 1 0 3.347305 -0.000413 0.072644 21 1 0 2.059608 -0.000604 1.420283 22 8 0 1.683208 1.151949 -0.276749 23 8 0 1.682933 -1.152202 -0.277335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514345 0.000000 4 C 2.860549 2.471491 1.554477 0.000000 5 C 2.471493 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538643 1.554477 7 H 1.078183 2.162349 3.444047 3.858206 3.291681 8 H 2.162349 1.078184 2.244815 3.291679 3.858207 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183453 1.104449 2.189733 11 H 2.752673 3.267733 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516356 2.217057 13 H 3.869744 3.442157 2.196566 1.102743 2.195603 14 H 3.442157 3.869742 3.300913 2.195603 1.102743 15 C 2.496403 2.884925 2.544122 2.927857 2.482300 16 C 2.884926 2.496405 1.553255 2.482299 2.927854 17 C 3.208914 3.208912 3.324196 4.518464 4.518465 18 H 3.476946 3.924160 3.369462 3.410411 2.795496 19 H 3.924159 3.476947 2.219455 2.795491 3.410401 20 H 4.283735 4.283734 4.313726 5.515566 5.515566 21 H 2.789756 2.789752 3.381571 4.647041 4.647045 22 O 3.433747 2.949558 2.480598 3.790204 4.234274 23 O 2.949547 3.433738 3.486414 4.234273 3.790203 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309650 2.529179 0.000000 11 H 2.183453 3.309657 4.124148 4.187123 2.311715 12 H 1.107135 2.457227 4.319045 4.816876 4.187119 13 H 3.300917 4.895794 4.226588 2.560054 1.764846 14 H 2.196565 4.226590 4.895792 4.216753 2.915960 15 C 1.553255 3.320538 3.886952 3.513764 3.941874 16 C 2.544122 3.886953 3.320540 2.199682 3.454730 17 C 3.324201 3.717816 3.717812 3.877098 5.361469 18 H 2.219456 4.248548 4.951062 4.280813 4.479532 19 H 3.369459 4.951062 4.248550 2.537635 3.789716 20 H 4.313729 4.710372 4.710370 4.751736 6.395294 21 H 3.381580 3.078701 3.078692 3.914800 5.320447 22 O 3.486419 4.236943 3.452062 2.768285 4.635324 23 O 2.480595 3.452049 4.236932 4.331534 5.178101 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 2.915957 4.216757 0.000000 14 H 1.764846 2.560053 2.330795 0.000000 15 C 3.454730 2.199682 3.321866 2.720626 0.000000 16 C 3.941873 3.513764 2.720630 3.321856 1.558673 17 C 5.361473 3.877107 5.003930 5.003926 2.345845 18 H 3.789719 2.537635 3.518445 2.574511 1.106120 19 H 4.479524 4.280809 2.574510 3.518427 2.251569 20 H 6.395297 4.751742 5.892807 5.892802 3.180290 21 H 5.320455 3.914815 5.326656 5.326657 2.886717 22 O 5.178106 4.331540 4.083896 4.695600 2.382532 23 O 4.635322 2.768285 4.695609 4.083894 1.443967 16 17 18 19 20 16 C 0.000000 17 C 2.345844 0.000000 18 H 2.251569 3.132991 0.000000 19 H 1.106121 3.132993 2.467523 0.000000 20 H 3.180291 1.098284 3.730678 3.730684 0.000000 21 H 2.886714 1.099122 3.848100 3.848099 1.863946 22 O 1.443967 1.439849 3.124384 2.018972 2.054077 23 O 2.382533 1.439850 2.018973 3.124391 2.054079 21 22 23 21 H 0.000000 22 O 2.085660 0.000000 23 O 2.085658 2.304152 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 -0.600311 -0.670694 1.469701 2 6 0 -0.600310 0.670679 1.469708 3 6 0 -0.723913 1.302375 0.098969 4 6 0 -2.040282 0.773267 -0.536339 5 6 0 -2.040283 -0.773258 -0.536349 6 6 0 -0.723917 -1.302375 0.098956 7 1 0 -0.522148 -1.309593 2.334674 8 1 0 -0.522145 1.309570 2.334687 9 1 0 -0.706927 2.408437 0.144639 10 1 0 -2.901631 1.155858 0.039429 11 1 0 -2.901635 -1.155856 0.039410 12 1 0 -0.706936 -2.408439 0.144615 13 1 0 -2.156595 1.165409 -1.560418 14 1 0 -2.156590 -1.165386 -1.560434 15 6 0 0.427687 -0.779334 -0.802620 16 6 0 0.427687 0.779339 -0.802615 17 6 0 2.325410 0.000000 0.335041 18 1 0 0.404803 -1.233756 -1.810826 19 1 0 0.404797 1.233767 -1.810819 20 1 0 3.388314 -0.000002 0.058524 21 1 0 2.107014 0.000001 1.412246 22 8 0 1.722444 1.152076 -0.283279 23 8 0 1.722440 -1.152076 -0.283275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270267 1.1691506 1.0616817 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 388.0298188748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_pm6_trial1.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) = -0.114057260186 A.U. after 2 cycles NFock= 1 Conv=0.46D-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 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -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 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 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 4.159112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 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 4.271150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 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 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 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 0.858618 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 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 3.899163 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773306 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862664 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 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865797 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884021 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483810 Mulliken charges: 1 1 C -0.159112 2 C -0.159113 3 C -0.122508 4 C -0.271149 5 C -0.271150 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.100837 16 C 0.100837 17 C 0.226694 18 H 0.137336 19 H 0.137337 20 H 0.134203 21 H 0.115979 22 O -0.483809 23 O -0.483810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013706 2 C -0.013708 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.238174 16 C 0.238174 17 C 0.476876 22 O -0.483809 23 O -0.483810 APT charges: 1 1 C -0.180140 2 C -0.180142 3 C -0.121302 4 C -0.278387 5 C -0.278387 6 C -0.121301 7 H 0.162878 8 H 0.162878 9 H 0.125638 10 H 0.137285 11 H 0.137285 12 H 0.125638 13 H 0.128526 14 H 0.128526 15 C 0.267559 16 C 0.267560 17 C 0.472305 18 H 0.093286 19 H 0.093287 20 H 0.108841 21 H 0.044685 22 O -0.648271 23 O -0.648271 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017262 2 C -0.017263 3 C 0.004336 4 C -0.012576 5 C -0.012576 6 C 0.004336 15 C 0.360845 16 C 0.360847 17 C 0.625830 22 O -0.648271 23 O -0.648271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2765 N-N= 3.880298188748D+02 E-N=-6.996566280633D+02 KE=-3.767653849858D+01 Exact polarizability: 67.198 0.000 75.387 4.157 0.000 58.121 Approx polarizability: 46.580 0.000 61.816 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 --- -4.8042 -4.3503 -4.0560 -0.0031 0.0301 0.1368 Low frequencies --- 101.2382 184.9574 224.0628 Diagonal vibrational polarizability: 11.8189780 6.1687447 12.4196332 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 -- 101.2382 184.9574 224.0628 Red. masses -- 4.5765 2.5951 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3340 7.2459 0.0615 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 0.06 -0.12 0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 3 6 0.07 -0.03 0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 4 6 0.00 0.08 0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 5 6 0.00 0.08 -0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 6 6 -0.07 -0.03 -0.07 0.02 0.00 -0.04 0.01 0.02 0.03 7 1 -0.11 -0.17 -0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 8 1 0.11 -0.17 0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 9 1 0.14 -0.04 0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 10 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 -0.21 0.41 11 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 12 1 -0.14 -0.04 -0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 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 -- 238.7482 317.5302 352.4798 Red. masses -- 4.0590 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6729 0.7878 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 -0.17 0.00 0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 3 6 0.03 0.00 0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 4 6 0.07 0.00 -0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 5 6 0.07 0.00 -0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 6 6 0.03 0.00 0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 7 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 0.33 0.00 0.05 8 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 9 1 0.04 0.00 0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 10 1 0.02 0.00 -0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 11 1 0.02 0.00 -0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 12 1 0.04 0.00 0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 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 -- 375.9614 457.2782 527.7065 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3354 3.0822 0.1487 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 -0.23 0.02 0.04 -0.07 0.00 0.03 0.13 0.12 0.10 3 6 -0.08 0.03 0.04 0.17 0.02 0.01 -0.08 0.06 0.13 4 6 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 -0.03 0.00 5 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 6 6 0.08 0.03 -0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 7 1 0.58 0.00 -0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 8 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 0.02 0.14 9 1 0.03 0.03 0.03 0.27 0.02 0.03 -0.13 0.06 0.05 10 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 11 1 0.10 0.08 0.04 0.19 0.01 0.10 0.12 -0.03 0.20 12 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 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 -- 589.2136 621.6410 689.9710 Red. masses -- 4.2536 6.6807 6.7977 Frc consts -- 0.8701 1.5211 1.9066 IR Inten -- 0.1714 2.2246 0.1012 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 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 3 6 0.15 -0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 4 6 0.17 -0.13 0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 5 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 6 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 7 1 0.36 0.06 -0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 8 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 9 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 10 1 0.21 -0.06 0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 11 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 0.01 0.02 0.06 12 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 -0.08 0.02 -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 -- 753.8535 787.0400 834.8564 Red. masses -- 5.4744 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6047 21.4327 55.5844 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 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 3 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 4 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 5 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 6 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 7 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 8 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 9 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 10 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 11 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 12 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 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 -- 893.6484 912.4552 924.7071 Red. masses -- 2.9563 2.4791 3.1965 Frc consts -- 1.3910 1.2161 1.6104 IR Inten -- 30.9514 17.2915 12.8164 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 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 3 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 4 6 -0.09 0.01 0.02 0.01 0.00 0.03 0.00 -0.06 0.03 5 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 6 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 7 1 0.07 -0.12 -0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 8 1 -0.07 -0.12 0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 9 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 10 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 11 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 12 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -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 -- 954.6667 965.7158 966.1960 Red. masses -- 1.5863 2.2656 1.8349 Frc consts -- 0.8518 1.2449 1.0092 IR Inten -- 5.6115 1.0104 0.4157 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 0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 0.01 -0.08 3 6 0.00 -0.02 0.01 0.06 0.08 0.04 -0.03 -0.04 0.02 4 6 -0.03 0.00 0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 5 6 0.03 0.00 -0.07 -0.11 -0.14 -0.06 -0.04 0.00 -0.12 6 6 0.00 -0.02 -0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 7 1 0.57 0.10 0.07 0.06 0.09 0.09 -0.33 0.19 0.24 8 1 -0.57 0.10 -0.07 0.06 -0.09 0.09 0.33 0.19 -0.24 9 1 -0.02 -0.01 -0.01 0.54 0.06 0.13 -0.01 -0.03 0.00 10 1 -0.16 0.01 -0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 11 1 0.16 0.01 0.17 -0.08 -0.11 -0.04 0.11 0.04 0.16 12 1 0.02 -0.01 0.01 0.54 -0.06 0.13 0.01 -0.03 0.00 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 -- 988.7044 1000.3080 1034.8312 Red. masses -- 1.8858 1.7079 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1549 14.3245 3.5329 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 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.01 0.02 0.15 3 6 0.00 0.03 0.00 0.04 0.01 0.01 -0.02 0.11 -0.07 4 6 -0.04 0.00 0.05 -0.05 0.04 -0.02 0.00 -0.02 -0.01 5 6 0.04 0.00 -0.05 -0.05 -0.04 -0.02 0.00 0.02 -0.01 6 6 0.00 0.03 0.00 0.04 -0.01 0.01 -0.02 -0.11 -0.07 7 1 -0.19 -0.07 -0.04 0.05 0.03 0.02 0.00 -0.13 0.07 8 1 0.19 -0.07 0.04 0.05 -0.03 0.02 0.00 0.13 0.07 9 1 0.04 0.02 -0.03 0.08 0.01 0.10 -0.13 0.10 -0.29 10 1 -0.17 -0.05 -0.14 0.00 0.09 0.00 0.01 0.03 -0.03 11 1 0.17 -0.05 0.14 0.00 -0.09 0.00 0.01 -0.03 -0.03 12 1 -0.04 0.02 0.03 0.08 -0.01 0.10 -0.13 -0.10 -0.29 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 -- 1049.8255 1062.0725 1067.9593 Red. masses -- 2.2841 1.6431 1.2995 Frc consts -- 1.4832 1.0920 0.8732 IR Inten -- 2.2166 2.9287 4.4668 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 0.00 0.00 -0.05 0.01 0.00 0.01 0.01 -0.01 0.01 3 6 -0.06 -0.02 0.04 -0.09 -0.01 0.00 -0.05 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 0.03 0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 6 6 -0.06 0.02 0.04 0.09 -0.01 0.00 0.05 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 -0.04 -0.09 0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 9 1 0.03 -0.02 -0.04 -0.45 0.00 0.04 -0.28 0.01 -0.06 10 1 -0.16 -0.30 -0.06 0.16 0.07 0.10 0.04 0.02 0.03 11 1 -0.16 0.30 -0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 12 1 0.03 0.02 -0.04 0.45 0.00 -0.04 0.28 0.01 0.06 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 -- 1081.8267 1086.5747 1108.9112 Red. masses -- 2.9926 1.5282 1.5151 Frc consts -- 2.0635 1.0630 1.0977 IR Inten -- 14.2314 14.3031 40.2031 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 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 3 6 0.03 -0.01 0.02 0.02 -0.02 -0.02 0.07 -0.01 0.03 4 6 0.00 -0.02 -0.01 0.02 0.02 -0.02 -0.04 -0.04 -0.02 5 6 0.00 -0.02 0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.02 6 6 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.07 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 0.02 0.12 -0.09 -0.01 0.12 -0.09 0.08 -0.22 0.12 9 1 0.29 -0.01 0.23 -0.01 -0.02 0.19 -0.30 -0.02 0.30 10 1 0.03 -0.01 0.02 0.24 0.32 0.11 0.08 0.14 0.04 11 1 -0.03 -0.01 -0.02 0.24 -0.32 0.11 0.08 -0.14 0.04 12 1 -0.29 -0.01 -0.23 -0.01 0.02 0.19 -0.30 0.02 0.30 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 -- 1115.2662 1115.6031 1144.4439 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6759 0.9119 0.3452 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 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 3 6 -0.05 -0.03 -0.04 -0.01 0.01 -0.05 0.01 -0.01 0.03 4 6 0.04 0.08 0.03 -0.01 0.01 0.09 -0.03 0.00 0.03 5 6 0.04 -0.08 0.03 0.01 0.01 -0.09 0.03 0.00 -0.03 6 6 -0.05 0.03 -0.04 0.01 0.01 0.05 -0.01 -0.01 -0.03 7 1 -0.05 -0.35 -0.26 -0.02 -0.16 -0.12 0.01 0.17 0.12 8 1 -0.05 0.35 -0.26 0.02 -0.16 0.12 -0.01 0.17 -0.12 9 1 0.00 -0.03 0.39 -0.04 0.02 -0.37 -0.11 -0.02 0.42 10 1 -0.07 -0.07 -0.03 0.12 0.41 -0.01 0.10 0.27 0.04 11 1 -0.07 0.07 -0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 12 1 0.00 0.03 0.39 0.04 0.02 0.37 0.11 -0.02 -0.42 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 -0.01 -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 -- 1145.4864 1156.0707 1184.0092 Red. masses -- 4.0574 1.7042 1.4845 Frc consts -- 3.1368 1.3419 1.2261 IR Inten -- 155.3501 6.3857 2.3139 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 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 3 6 -0.03 0.04 -0.02 0.12 0.02 0.00 -0.05 -0.03 -0.01 4 6 0.00 0.09 0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 5 6 0.00 -0.09 0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 6 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 7 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 -0.01 0.20 0.15 8 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 -0.01 -0.20 0.15 9 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 -0.30 0.00 -0.24 10 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 0.21 0.34 0.11 11 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 0.21 -0.34 0.11 12 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 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 -- 1194.9604 1214.1877 1216.4683 Red. masses -- 1.8935 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7877 9.8746 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 -0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.04 3 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 -0.02 -0.03 -0.05 4 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.01 5 6 0.08 0.00 0.03 0.00 0.02 0.01 -0.01 -0.01 -0.01 6 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 0.02 -0.03 0.05 7 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 0.06 0.03 8 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 0.06 -0.03 9 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 0.31 -0.02 -0.09 10 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 -0.01 -0.03 -0.02 11 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 0.01 -0.03 0.02 12 1 0.50 0.01 0.18 0.16 0.03 0.04 -0.31 -0.02 0.09 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 -- 1232.2919 1234.3366 1266.0144 Red. masses -- 1.6117 1.8911 1.4280 Frc consts -- 1.4420 1.6976 1.3485 IR Inten -- 3.6881 3.3416 0.0054 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 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 3 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 0.01 0.12 4 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 5 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 0.02 0.01 0.03 6 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 0.01 -0.12 7 1 0.02 0.03 0.04 -0.02 -0.22 -0.17 0.03 0.34 0.27 8 1 -0.02 0.03 -0.04 -0.02 0.22 -0.17 -0.03 0.34 -0.27 9 1 0.16 0.01 -0.23 -0.21 0.03 0.21 0.00 0.03 -0.39 10 1 0.04 0.05 0.01 0.15 0.18 0.10 0.08 -0.01 0.13 11 1 -0.04 0.05 -0.01 0.15 -0.18 0.10 -0.08 -0.01 -0.13 12 1 -0.16 0.01 0.23 -0.21 -0.03 0.21 0.00 0.03 0.39 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 -- 1269.8652 1284.4811 1290.7346 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1569 3.7901 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 -0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 3 6 0.10 -0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.00 0.09 0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 5 6 0.00 -0.09 0.02 0.04 0.03 0.02 -0.01 -0.01 -0.01 6 6 0.10 0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 7 1 0.05 0.09 0.08 0.00 -0.10 -0.07 -0.01 -0.03 -0.03 8 1 0.05 -0.09 0.08 0.00 -0.10 0.07 -0.01 0.03 -0.03 9 1 -0.43 -0.01 0.14 0.01 -0.01 0.02 -0.02 0.00 -0.03 10 1 -0.25 -0.30 -0.13 0.18 -0.17 0.42 0.02 -0.07 0.09 11 1 -0.25 0.30 -0.13 -0.18 -0.17 -0.42 0.02 0.07 0.09 12 1 -0.43 0.01 0.14 -0.01 -0.01 -0.02 -0.02 0.00 -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 -- 1293.4343 1293.8519 1296.3774 Red. masses -- 1.6119 1.1328 1.6123 Frc consts -- 1.5888 1.1173 1.5964 IR Inten -- 6.5025 22.7857 0.2065 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 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 3 6 0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 0.07 4 6 0.04 0.04 0.02 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 5 6 -0.04 0.04 -0.02 -0.04 -0.04 -0.02 0.04 -0.07 0.03 6 6 -0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 -0.07 7 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 -0.01 -0.14 -0.08 8 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 0.01 -0.14 0.08 9 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 10 1 -0.12 -0.19 -0.07 0.12 -0.26 0.39 0.13 0.33 -0.04 11 1 0.12 -0.19 0.07 0.12 0.26 0.39 -0.13 0.33 0.04 12 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 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 -- 1312.0941 1332.5382 1746.0178 Red. masses -- 1.7614 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0269 IR Inten -- 19.8145 16.7206 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 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 3 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 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 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 6 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 7 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 8 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 9 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 10 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 11 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 12 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 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 -- 2660.3569 2666.6081 2688.6566 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5396 0.1319 66.6648 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 0.02 0.00 -0.05 0.03 0.00 -0.06 5 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.40 0.18 -0.24 -0.39 -0.18 0.23 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 2695.5687 2702.2297 2705.1007 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4670 70.2764 40.8690 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 10 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 11 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 12 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 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 -- 2717.5415 2718.9941 2748.0759 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7805 1.2218 27.2795 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 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 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 9 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 10 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 11 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.27 12 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 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 -- 2748.7227 2765.9751 2778.5928 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9935 93.7811 73.7341 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 0.04 0.04 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 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 0.01 0.00 7 1 0.00 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 8 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 9 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 12 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 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 -- 890.339141543.634441699.88913 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): 2.02703 1.16915 1.06168 Zero-point vibrational energy 485025.3 (Joules/Mol) 115.92383 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.66 266.11 322.38 343.50 456.85 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.76 1312.82 1330.45 1373.55 1389.45 1390.14 1422.52 1439.22 1488.89 1510.46 1528.08 1536.55 1556.51 1563.34 1595.47 1604.62 1605.10 1646.60 1648.10 1663.33 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.96 1861.56 1865.20 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.32 3887.90 3892.03 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= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 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 88.579 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 18.374 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.278 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 0.140416D-69 -69.852583 -160.841517 Total V=0 0.131847D+16 15.120071 34.815250 Vib (Bot) 0.348121D-83 -83.458269 -192.169767 Vib (Bot) 1 0.202669D+01 0.306787 0.706404 Vib (Bot) 2 0.108405D+01 0.035049 0.080704 Vib (Bot) 3 0.881290D+00 -0.054881 -0.126369 Vib (Bot) 4 0.821755D+00 -0.085258 -0.196313 Vib (Bot) 5 0.592886D+00 -0.227029 -0.522753 Vib (Bot) 6 0.522589D+00 -0.281840 -0.648961 Vib (Bot) 7 0.482269D+00 -0.316711 -0.729254 Vib (Bot) 8 0.372794D+00 -0.428532 -0.986730 Vib (Bot) 9 0.303711D+00 -0.517539 -1.191678 Vib (Bot) 10 0.256229D+00 -0.591371 -1.361683 Vib (V=0) 0.326877D+02 1.514385 3.487000 Vib (V=0) 1 0.258746D+01 0.412873 0.950675 Vib (V=0) 2 0.169380D+01 0.228863 0.526976 Vib (V=0) 3 0.151325D+01 0.179910 0.414258 Vib (V=0) 4 0.146192D+01 0.164922 0.379747 Vib (V=0) 5 0.127557D+01 0.105705 0.243396 Vib (V=0) 6 0.122326D+01 0.087517 0.201516 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050642 0.116608 Vib (V=0) 9 0.108501D+01 0.035435 0.081592 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 0.547150D+06 5.738107 13.212479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020550 0.000006111 0.000025173 2 6 -0.000020047 -0.000006179 0.000025303 3 6 -0.000031625 0.000005587 -0.000013536 4 6 0.000003051 0.000011539 0.000010380 5 6 0.000003077 -0.000011457 0.000010363 6 6 -0.000031404 -0.000005430 -0.000013402 7 1 -0.000001000 0.000000606 0.000000062 8 1 -0.000001042 -0.000000650 0.000000049 9 1 -0.000001781 0.000002434 -0.000003100 10 1 -0.000003482 0.000001841 0.000001177 11 1 -0.000003463 -0.000001797 0.000001169 12 1 -0.000001707 -0.000002470 -0.000003050 13 1 0.000002558 -0.000000456 0.000000956 14 1 0.000002420 0.000000395 0.000000856 15 6 -0.000056173 -0.000036930 -0.000060982 16 6 -0.000056154 0.000036858 -0.000061224 17 6 0.000122082 -0.000000173 0.000093410 18 1 0.000000083 0.000013068 0.000023982 19 1 0.000000121 -0.000013110 0.000023918 20 1 -0.000028946 -0.000000032 0.000038303 21 1 0.000033296 0.000000082 -0.000032310 22 8 0.000045256 0.000050274 -0.000033561 23 8 0.000045428 -0.000050111 -0.000033933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122082 RMS 0.000030138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105458 RMS 0.000020251 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 0.00587 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 --- 0.07178 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09753 0.10041 Eigenvalues --- 0.14219 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 0.31569 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46296 0.64207 Angle between quadratic step and forces= 65.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019193 RMS(Int)= 0.00000003 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 2.53483 0.00000 0.00000 -0.00001 -0.00001 2.53482 R2 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R5 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R9 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R11 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R12 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R14 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R17 2.94547 0.00003 0.00000 0.00008 0.00008 2.94554 R18 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R19 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 R20 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R21 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 R22 2.07546 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R23 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R24 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R25 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A8 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A9 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A10 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A11 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A12 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A13 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A14 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A15 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A17 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A21 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A22 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A23 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A26 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A27 1.90120 0.00002 0.00000 0.00018 0.00018 1.90137 A28 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A29 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A30 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A31 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A32 1.95561 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A33 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A34 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A35 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A36 1.81350 -0.00001 0.00000 -0.00014 -0.00014 1.81336 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A39 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A42 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A43 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A44 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A45 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A46 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A47 1.91522 0.00002 0.00000 0.00014 0.00014 1.91536 A48 1.85505 -0.00006 0.00000 -0.00026 -0.00026 1.85478 A49 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A50 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D3 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D6 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D7 0.98950 0.00000 0.00000 -0.00010 -0.00010 0.98939 D8 2.13551 -0.00001 0.00000 -0.00016 -0.00016 2.13535 D9 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D10 -2.15192 0.00000 0.00000 -0.00016 -0.00016 -2.15208 D11 1.00626 0.00001 0.00000 0.00010 0.00010 1.00636 D12 -3.12909 0.00000 0.00000 0.00001 0.00001 -3.12907 D13 -0.98949 0.00000 0.00000 0.00010 0.00010 -0.98939 D14 -2.13551 0.00001 0.00000 0.00016 0.00016 -2.13535 D15 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D16 2.15192 0.00000 0.00000 0.00016 0.00016 2.15208 D17 -0.95547 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D18 1.15809 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D19 -3.09393 -0.00001 0.00000 -0.00005 -0.00005 -3.09398 D20 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D21 -0.99522 0.00000 0.00000 0.00000 0.00000 -0.99521 D22 1.03594 0.00000 0.00000 0.00002 0.00002 1.03596 D23 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D24 -3.09554 0.00001 0.00000 0.00006 0.00006 -3.09548 D25 -1.06438 0.00001 0.00000 0.00008 0.00008 -1.06430 D26 0.93850 -0.00001 0.00000 -0.00009 -0.00009 0.93841 D27 -3.11078 -0.00001 0.00000 -0.00019 -0.00019 -3.11097 D28 -1.08456 -0.00001 0.00000 -0.00019 -0.00019 -1.08476 D29 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D30 1.16239 0.00000 0.00000 -0.00012 -0.00012 1.16226 D31 -3.09458 0.00000 0.00000 -0.00013 -0.00013 -3.09471 D32 3.09683 0.00000 0.00000 0.00002 0.00002 3.09684 D33 -0.95245 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D34 1.07376 0.00000 0.00000 -0.00008 -0.00008 1.07368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10272 0.00000 0.00000 0.00003 0.00003 2.10274 D37 -2.13353 0.00000 0.00000 0.00002 0.00002 -2.13351 D38 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D41 2.13354 0.00000 0.00000 -0.00003 -0.00003 2.13351 D42 -2.04693 0.00000 0.00000 0.00000 0.00000 -2.04694 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 0.95547 0.00001 0.00000 0.00010 0.00010 0.95556 D45 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D46 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D47 -1.15810 0.00001 0.00000 0.00008 0.00008 -1.15803 D48 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D49 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D50 3.09392 0.00001 0.00000 0.00006 0.00006 3.09398 D51 -1.03595 0.00000 0.00000 -0.00001 -0.00001 -1.03596 D52 1.06438 -0.00001 0.00000 -0.00007 -0.00007 1.06430 D53 -0.93851 0.00001 0.00000 0.00010 0.00010 -0.93841 D54 3.11077 0.00001 0.00000 0.00020 0.00020 3.11097 D55 1.08456 0.00001 0.00000 0.00020 0.00020 1.08476 D56 1.07151 0.00000 0.00000 0.00003 0.00003 1.07155 D57 -1.16239 0.00000 0.00000 0.00013 0.00013 -1.16226 D58 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D59 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D60 0.95244 0.00000 0.00000 0.00009 0.00009 0.95253 D61 -1.07377 0.00000 0.00000 0.00009 0.00009 -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 2.09591 0.00003 0.00000 0.00032 0.00032 2.09623 D65 2.21233 -0.00001 0.00000 -0.00012 -0.00012 2.21221 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -1.97495 0.00002 0.00000 0.00020 0.00020 -1.97474 D68 -2.09590 -0.00003 0.00000 -0.00033 -0.00033 -2.09623 D69 1.97496 -0.00002 0.00000 -0.00022 -0.00022 1.97474 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.81342 0.00000 0.00000 0.00031 0.00031 -1.81311 D72 0.25934 0.00000 0.00000 0.00041 0.00041 0.25975 D73 2.35862 0.00000 0.00000 0.00029 0.00029 2.35891 D74 1.81341 0.00000 0.00000 -0.00030 -0.00030 1.81311 D75 -0.25935 0.00000 0.00000 -0.00040 -0.00040 -0.25975 D76 -2.35864 0.00000 0.00000 -0.00028 -0.00028 -2.35891 D77 2.42472 0.00000 0.00000 0.00071 0.00071 2.42543 D78 -1.64397 0.00000 0.00000 0.00053 0.00053 -1.64345 D79 0.42580 -0.00001 0.00000 0.00062 0.00062 0.42642 D80 -2.42471 0.00000 0.00000 -0.00072 -0.00072 -2.42543 D81 1.64398 0.00000 0.00000 -0.00053 -0.00053 1.64345 D82 -0.42580 0.00001 0.00000 -0.00062 -0.00062 -0.42642 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.140576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,23) 1.444 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R21 R(16,22) 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) 1.4398 -DE/DX = 0.0001 ! ! R25 R(17,23) 1.4398 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.236 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2361 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.1818 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.282 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.9305 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7092 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,15) 110.4248 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.6782 -DE/DX = 0.0 ! ! A32 A(6,15,18) 112.048 -DE/DX = 0.0 ! ! A33 A(6,15,23) 111.6606 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.2568 -DE/DX = 0.0 ! ! A35 A(16,15,23) 104.9595 -DE/DX = 0.0 ! ! A36 A(18,15,23) 103.9059 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,22) 111.6608 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(15,16,22) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,22) 103.9059 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.0434 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.2872 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.2873 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.7344 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.7343 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.2863 -DE/DX = -0.0001 ! ! A49 A(16,22,17) 108.869 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.989 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 56.6939 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3555 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7062 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -123.2961 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6547 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2836 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6937 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3555 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2961 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7446 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3539 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -177.2693 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.1202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0217 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.3551 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5401 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3614 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -60.9846 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 53.7722 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2345 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.1409 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -61.3935 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.5998 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -177.3066 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 177.4352 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5714 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 61.5221 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4768 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -122.2423 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4764 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 117.2812 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 122.2428 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -117.2806 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7443 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.12 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.5403 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3543 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0214 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 177.3611 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 177.2688 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.3555 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 60.9843 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -53.7726 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 178.234 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 62.1405 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 61.3932 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -66.6002 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 177.3063 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -177.4356 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 54.571 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -61.5225 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0002 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -126.7564 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 120.087 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 126.757 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0004 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -113.1562 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -120.0863 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 113.1571 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0005 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -103.9015 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) 14.8589 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 135.1392 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 103.9008 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) -14.8597 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -135.14 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 138.9261 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -94.1927 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) 24.3968 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -138.9257 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 94.1931 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) -24.3964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|MMN115|15-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise2_EXOproduct_opt_min_pm6_trial1||0,1|C,-0.6480370686,-0.67099154 87,1.4647452317|C,-0.6478786371,0.6703809574,1.4650946517|C,-0.7649142 307,1.3024407221,0.0939471917|C,-2.0783225252,0.7736514459,-0.54772297 25|C,-2.0785047525,-0.7728733056,-0.5481285047|C,-0.7652238167,-1.3023 091547,0.093268422|H,-0.5740460947,-1.3101211205,2.3299147854|H,-0.573 7360562,1.3090422598,2.3305970789|H,-0.7480151761,2.4084896393,0.13997 96329|H,-2.9423432278,1.1561979749,0.0240576105|H,-2.9426181013,-1.155 5165827,0.0234472454|H,-0.7485889314,-2.4083858149,0.1387242326|H,-2.1 89737994,1.1660685316,-1.5722409686|H,-2.1900069638,-1.1647260785,-1.5 728529021|C,0.3906975004,-0.7791747482,-0.8027101693|C,0.3908803691,0. 7794985023,-0.8023068502|C,2.2831034149,-0.0003554868,0.3441242025|H,0 .3725357261,-1.2333362463,-1.8111296959|H,0.3728188362,1.2341863688,-1 .810491069|H,3.347305247,-0.0004127023,0.0726440464|H,2.0596082303,-0. 0006038255,1.4202832201|O,1.6832079959,1.1519494711,-0.2767494793|O,1. 6829332561,-1.1522022586,-0.2773349402||Version=EM64W-G09RevD.01|State =1-A|HF=-0.1140573|RMSD=4.566e-010|RMSF=3.014e-005|ZeroPoint=0.1847364 |Thermal=0.1930066|Dipole=-0.8954274,0.0001139,-0.0204934|DipoleDeriv= -0.2140644,0.0092619,0.0216139,-0.0045869,-0.1883535,0.1625535,0.00633 36,0.1451607,-0.1380021,-0.214067,-0.0092674,0.0215705,0.00459,-0.1881 945,-0.1625846,0.0063019,-0.1451884,-0.1381638,-0.0523241,-0.0347351,- 0.022575,0.0096369,-0.2224244,-0.0117402,0.0091089,-0.0845862,-0.08915 75,-0.3415117,0.0959079,0.0154445,0.1170523,-0.1870582,0.0488101,0.053 7299,0.0790177,-0.30659,-0.3415629,-0.0958795,0.0153824,-0.1170436,-0. 1869414,-0.0487512,0.0536499,-0.0789678,-0.3066566,-0.052317,0.0347061 ,-0.0225542,-0.0096827,-0.2224797,0.0116757,0.0091232,0.0845142,-0.089 1076,0.1536021,-0.0045501,-0.0010365,-0.0004162,0.1589507,-0.0855307,- 0.0040046,-0.1265682,0.1760823,0.1536035,0.0045516,-0.001014,0.0004194 ,0.158839,0.0855218,-0.0039744,0.12656,0.1761929,0.0717923,0.0090833,0 .0029215,-0.0150229,0.2279829,0.0079396,0.0010259,-0.0088718,0.0771374 ,0.1616586,-0.0434179,-0.0097749,-0.0469055,0.1123431,0.0029396,-0.042 318,0.0019867,0.1378523,0.1616802,0.0434114,-0.0097529,0.046916,0.1123 244,-0.0029507,-0.0422938,-0.0019901,0.1378496,0.0717936,-0.0090474,0. 0029148,0.0150596,0.227981,-0.0078616,0.0010358,0.0089501,0.0771379,0. 1312944,-0.0163112,0.0014508,-0.0280172,0.106539,-0.0337619,0.0147092, -0.0234146,0.1477438,0.1313048,0.0163044,0.0014672,0.0280035,0.1064986 ,0.0337399,0.0147294,0.0233896,0.1477738,0.7212132,-0.0331049,0.051173 6,-0.1090776,0.0461829,-0.1515033,0.1334134,-0.182074,0.0352813,0.7212 507,0.0329213,0.0512214,0.1088507,0.0459793,0.1514973,0.1335064,0.1820 512,0.0354505,0.2271708,0.0000214,0.1990268,-0.0000086,0.8349165,0.000 0999,0.3213156,0.0000853,0.3548269,0.005808,-0.0020693,-0.0114532,-0.0 103306,0.107851,0.0728774,0.001216,0.0650711,0.1661995,0.0058113,0.002 099,-0.0114686,0.0103536,0.1079202,-0.0729051,0.001207,-0.0651015,0.16 61287,0.2188084,-0.0000154,-0.0154681,0.,0.0566614,0.0000033,-0.074727 3,0.0000104,0.0510526,0.0391485,-0.0000015,-0.027699,-0.000012,-0.0337 698,-0.0000384,0.0124316,-0.0000431,0.1286751,-0.8800334,0.1383166,-0. 1256634,0.0664763,-0.5909576,0.0535769,-0.3027184,0.0581512,-0.473822, -0.8800809,-0.1381851,-0.12575,-0.0662546,-0.59085,-0.0536074,-0.30276 83,-0.0581427,-0.4738811|Polar=67.1584313,-0.0000944,75.3871176,4.2001 834,0.0039444,58.1608557|HyperPolar=-34.6931138,0.0004862,-4.2737398,- 0.0074178,9.532242,0.0005945,10.975054,-5.5755496,0.0017299,17.5845055 |PG=C01 [X(C9H12O2)]|NImag=0||0.16180991,-0.00275087,0.84961522,0.0294 7269,-0.03400570,0.49969861,-0.05725053,-0.00088333,-0.00054826,0.1618 1121,0.00075946,-0.58266462,0.01284220,0.00289816,0.84957843,-0.000550 90,-0.01311208,-0.06437216,0.02948233,0.03418069,0.49973451,0.00649517 ,0.00371419,-0.00107536,-0.05924516,0.00368892,-0.00927342,0.41397932, 0.00290566,-0.03655196,0.03448882,0.00603845,-0.08425769,0.06777358,0. 00022577,0.51423223,-0.00131858,0.03543170,-0.00890510,-0.01059981,0.0 4686353,-0.18557657,0.00440503,-0.02080684,0.45990456,-0.00018266,0.00 024533,-0.00305805,-0.00969259,0.00358071,-0.02297917,-0.13393700,-0.0 3585966,-0.03804555,0.43935864,0.00201695,-0.00352333,0.00169788,0.004 96372,0.00810611,-0.00019978,-0.02734272,-0.06835919,-0.01110110,-0.01 647479,0.43977765,-0.00280745,0.00227767,-0.00401303,-0.02672257,0.000 56068,-0.02754565,-0.04089609,-0.01762132,-0.07134917,0.00928761,-0.01 125594,0.43162481,-0.00969453,-0.00356449,-0.02298085,-0.00018319,-0.0 0024453,-0.00305858,-0.00412137,-0.02467183,-0.00265412,-0.05773385,-0 .00395427,-0.00022696,0.43936675,-0.00494557,0.00810829,0.00022381,-0. 00201627,-0.00352071,-0.00169689,-0.01759953,-0.02403739,-0.01027888,0 .00392586,-0.17891291,0.00185300,0.01646976,0.43975822,-0.02672523,-0. 00053572,-0.02754580,-0.00280904,-0.00227674,-0.00401510,-0.00401085,- 0.01174254,0.00148387,-0.00022536,-0.00191588,-0.05901942,0.00929875,0 .01125802,0.43163651,-0.05924755,-0.00369009,-0.00929160,0.00649360,-0 .00372379,-0.00108548,-0.00367696,0.00022779,-0.00037016,-0.00411136,0 .01759689,-0.00399890,-0.13392204,0.02737975,-0.04087781,0.41397978,-0 .00603884,-0.08419563,-0.06771834,-0.00291517,-0.03651392,-0.03450295, -0.00022984,-0.01305063,-0.00010425,0.02466846,-0.02405889,0.01173020, 0.03589513,-0.06838923,0.01763268,-0.00020406,0.51421063,-0.01061408,- 0.04680798,-0.18563583,-0.00132851,-0.03544574,-0.00894153,-0.00037026 ,0.00009834,-0.00152424,-0.00263876,0.01026617,0.00149537,-0.03802449, 0.01111182,-0.07133443,0.00441046,0.02083389,0.45992563,-0.04192222,0. 00788060,-0.00992510,0.00545550,0.00091242,-0.00045885,0.00803299,-0.0 0003923,-0.00071186,-0.00016971,-0.00049613,0.00086934,-0.00068102,0.0 0056296,0.00052786,0.00766396,0.00056805,-0.00358133,0.02364564,0.0076 5635,-0.10077211,0.09054843,0.00221355,-0.03253058,0.02582544,-0.00002 031,-0.00277981,0.00016611,-0.00007048,0.00010098,-0.00024892,-0.00022 626,-0.00044656,-0.00074123,-0.00021055,0.00575239,-0.00632692,-0.0090 6175,0.13123326,-0.00971325,0.09137410,-0.15679353,-0.00059886,0.01072 912,-0.00097966,-0.00065169,-0.00017400,0.00000176,0.00013275,-0.00012 221,0.00028188,0.00002636,-0.00058921,-0.00117776,-0.00330734,0.007273 05,-0.03317647,0.01442725,-0.10783119,0.19232386,0.00545475,-0.0009211 7,-0.00046544,-0.04192590,-0.00788938,-0.00995069,0.00766387,-0.000566 63,-0.00358011,-0.00068109,-0.00056318,0.00052774,-0.00016957,0.000495 74,0.00086966,0.00803301,0.00003704,-0.00071189,-0.00181257,-0.0000158 8,0.00020284,0.02364995,-0.00222223,-0.03251079,-0.02584176,-0.0076652 3,-0.10067367,-0.09051681,0.00021181,0.00575295,0.00634805,0.00022631, -0.00044717,0.00074148,0.00007047,0.00010065,0.00024862,0.00001809,-0. 00277983,-0.00016740,0.00001608,-0.00055902,0.00017285,0.00907971,0.13 111662,-0.00060255,-0.01074542,-0.00099871,-0.00973891,-0.09134252,-0. 15688825,-0.00330893,-0.00725198,-0.03317698,0.00002661,0.00058958,-0. 00117706,0.00013282,0.00012208,0.00028207,-0.00065163,0.00017271,0.000 00176,0.00020281,-0.00017363,0.00084271,0.01445752,0.10779584,0.192436 19,0.00042254,0.00009726,-0.00033837,0.00368373,0.00243117,-0.00082541 ,-0.03458258,-0.00191318,-0.00019219,-0.00741121,-0.02384841,-0.005965 38,-0.00217172,-0.00104425,-0.00118699,-0.00004239,0.00004998,0.000014 39,-0.00010400,0.00004780,0.00001909,0.00029227,0.00007058,-0.00002270 ,0.04584687,0.00006649,-0.00027208,0.00081702,0.00097685,-0.02143617,0 .01379765,-0.00255895,-0.21004282,-0.00692147,-0.01165393,-0.01650135, -0.00619246,-0.00057587,-0.00009959,-0.00023607,-0.00004482,0.00020648 ,-0.00010107,0.00001257,-0.00020067,0.00013740,0.00001926,0.00052347,0 .00022441,0.00267088,0.26557081,-0.00026785,0.00117529,-0.00281878,-0. 00084214,0.02755975,-0.00775970,-0.00040133,-0.00801081,-0.03412765,-0 .00524872,-0.01179010,-0.00010874,-0.00114966,-0.00045034,-0.00035529, 0.00003573,0.00017133,0.00003183,0.00001513,0.00048595,0.00005449,-0.0 0004807,0.00079669,-0.00026515,-0.00010969,0.00907675,0.04927243,-0.00 005105,0.00009829,0.00023541,-0.00096275,0.00025074,-0.00055692,-0.036 25308,0.00143280,0.00529950,-0.14254984,0.04867513,0.07341670,-0.00152 924,0.00957557,0.00370610,-0.00013564,-0.00014750,-0.00017563,-0.00002 443,0.00004930,-0.00010471,-0.00006670,-0.00009813,-0.00001001,-0.0004 0075,-0.00052698,0.00009108,0.18324266,-0.00009101,0.00009573,0.000037 94,0.00046997,-0.00013178,0.00044034,-0.00523973,0.00438419,0.00208200 ,0.04733527,-0.05347754,-0.03155218,0.02053221,-0.02574762,-0.01451084 ,-0.00002571,-0.00159100,-0.00015022,0.00002800,-0.00001715,0.00002739 ,0.00000212,0.00007042,0.00005982,-0.00069535,0.00012819,0.00003487,-0 .05883654,0.07434172,-0.00000926,0.00009873,-0.00002940,-0.00058269,-0 .00001416,-0.00022168,-0.00618084,0.00138674,0.00642228,0.07544699,-0. 03281796,-0.08406567,0.00303740,-0.00627135,0.00153547,-0.00013934,0.0 0023248,-0.00006404,-0.00006925,0.00002395,-0.00002773,-0.00017319,0.0 0002276,0.00002207,-0.00011726,0.00014485,0.00024973,-0.08751865,0.041 30619,0.09595611,-0.00096288,-0.00025024,-0.00055713,-0.00005105,-0.00 009838,0.00023535,-0.00013560,0.00014726,-0.00017552,-0.00153636,-0.00 958324,0.00370447,-0.14257314,-0.04869285,0.07339829,-0.03625218,-0.00 142600,0.00529809,-0.00006668,0.00009816,-0.00000997,-0.00002445,-0.00 004924,-0.00010474,0.00005346,-0.00007557,0.00001351,0.00089562,0.0003 6039,-0.00017937,0.18327113,-0.00046946,-0.00013140,-0.00044016,0.0000 9105,0.00009580,-0.00003793,0.00002544,-0.00159102,0.00014946,-0.02053 956,-0.02575139,0.01449554,-0.04735405,-0.05348875,0.03155073,0.005252 56,0.00438511,-0.00208429,-0.00000199,0.00007044,-0.00005979,-0.000027 96,-0.00001711,-0.00002736,-0.00021399,-0.00009394,-0.00010778,-0.0003 6066,-0.00059777,0.00021567,0.05885700,0.07435738,-0.00058291,0.000014 35,-0.00022189,-0.00000923,-0.00009866,-0.00002947,-0.00013939,-0.0002 3325,-0.00006409,0.00302808,0.00625626,0.00154640,0.07542957,0.0328160 3,-0.08403122,-0.00617859,-0.00138636,0.00642046,-0.00017320,-0.000022 69,0.00002203,-0.00006927,-0.00002393,-0.00002776,-0.00003506,0.000014 56,0.00000076,-0.00017961,-0.00021639,0.00084702,-0.08749712,-0.041296 65,0.09591193,0.00368291,-0.00243672,-0.00082997,0.00042250,-0.0000972 5,-0.00033861,-0.00004240,-0.00004993,0.00001439,-0.00217133,0.0010453 6,-0.00118640,-0.00740276,0.02384935,-0.00595151,-0.03458149,0.0018714 0,-0.00018954,0.00029224,-0.00007051,-0.00002279,-0.00010402,-0.000047 84,0.00001903,-0.00004711,-0.00000022,-0.00000518,0.00005353,0.0002139 7,-0.00003496,-0.00040046,0.00069554,-0.00011694,0.04584564,-0.0009824 0,-0.02141377,-0.01380454,-0.00006652,-0.00027100,-0.00081561,0.000044 86,0.00020652,0.00010116,0.00057697,-0.00010034,0.00023649,0.01165453, -0.01651923,0.00618538,0.00251725,-0.21005168,0.00682981,-0.00001918,0 .00052402,-0.00022399,-0.00001260,-0.00020033,-0.00013753,0.00000022,- 0.00004758,0.00001371,0.00007553,-0.00009405,-0.00001460,0.00052706,0. 00012800,-0.00014488,-0.00261839,0.26558153,-0.00084923,-0.02756666,-0 .00778124,-0.00026817,-0.00117390,-0.00281982,0.00003571,-0.00017125,0 .00003180,-0.00114926,0.00045075,-0.00035494,-0.00523987,0.01178284,-0 .00009939,-0.00039810,0.00791920,-0.03411992,-0.00004827,-0.00079627,- 0.00026568,0.00001501,-0.00048609,0.00005417,-0.00000519,-0.00001372,- 0.00002705,0.00001357,0.00010773,0.00000081,0.00009135,-0.00003496,0.0 0024964,-0.00011318,-0.00896400,0.04926299,-0.00004464,0.00026945,0.00 004749,-0.00222826,-0.00097037,-0.00086395,-0.01065890,0.00243844,-0.0 2645019,-0.03449817,0.00554710,-0.01406510,0.00342179,0.00121991,-0.00 119627,-0.00032917,-0.00005434,-0.00027881,0.00016948,-0.00002190,0.00 003422,0.00015620,0.00010136,-0.00022159,-0.00008935,-0.00018859,-0.00 040540,0.00021310,-0.00287101,0.01769650,0.00005350,0.00001181,0.00004 522,0.00000309,0.00001536,0.00000529,0.04582033,-0.00007986,0.00014938 ,-0.00007336,-0.00101351,-0.00030036,-0.00032037,-0.00167192,0.0044046 9,-0.00555701,0.00585383,-0.05512431,0.05795213,0.00189816,-0.02549021 ,0.02490976,-0.00016823,-0.00166676,0.00000781,0.00008485,-0.00003391, 0.00004067,0.00007290,0.00009831,-0.00005482,-0.00036712,0.00013160,-0 .00048556,0.00040480,0.00474759,-0.00372408,-0.00014566,-0.00194745,0. 00007773,0.00024963,-0.00009386,0.00010105,-0.00593694,0.07547464,-0.0 0000569,-0.00002096,0.00005582,-0.00110370,-0.00034986,-0.00052705,-0. 01433707,0.00062401,-0.01913240,-0.01641538,0.05968850,-0.19009398,-0. 00043029,0.01091897,-0.00350038,-0.00008646,-0.00028754,-0.00007822,0. 00006735,0.00001044,-0.00002615,0.00002855,0.00004126,-0.00011822,-0.0 0020890,-0.00043691,-0.00022418,0.00659589,0.00300368,-0.01994279,0.00 006029,0.00018690,-0.00006863,0.00005555,0.00005379,0.00002861,0.02624 743,-0.07328016,0.23216248,-0.00222779,0.00097128,-0.00086337,-0.00004 468,-0.00026943,0.00004737,-0.00032912,0.00005417,-0.00027877,0.003421 07,-0.00122602,-0.00120275,-0.03450065,-0.00554429,-0.01408084,-0.0106 5893,-0.00242099,-0.02645016,0.00015616,-0.00010126,-0.00022163,0.0001 6946,0.00002183,0.00003422,0.00000303,-0.00001538,0.00000525,0.0000535 4,-0.00001231,0.00004520,0.00021357,0.00286281,0.01769899,-0.00008922, 0.00018886,-0.00040519,0.00063226,0.00005589,-0.00003116,0.04582290,0. 00101454,-0.00030118,0.00032070,0.00007991,0.00014938,0.00007339,0.000 16796,-0.00166694,-0.00000857,-0.00190461,-0.02547070,-0.02492103,-0.0 0584976,-0.05505986,-0.05787798,0.00168297,0.00440228,0.00557560,-0.00 007293,0.00009835,0.00005498,-0.00008493,-0.00003386,-0.00004069,-0.00 024967,-0.00009372,-0.00010112,0.00014515,-0.00194736,-0.00007873,-0.0 0040721,0.00474662,0.00373288,0.00036728,0.00013098,0.00048585,-0.0000 5614,-0.00053085,-0.00041511,0.00592974,0.07539493,-0.00110309,0.00035 024,-0.00052671,-0.00000564,0.00002101,0.00005587,-0.00008631,0.000286 73,-0.00007807,-0.00043382,-0.01093043,-0.00351921,-0.01643164,-0.0596 1379,-0.19015594,-0.01433638,-0.00060828,-0.01913004,0.00002850,-0.000 04115,-0.00011822,0.00006730,-0.00001046,-0.00002618,0.00005541,-0.000 05387,0.00002853,0.00006032,-0.00018790,-0.00006877,0.00659505,-0.0029 9226,-0.01994228,-0.00020861,0.00043715,-0.00022371,-0.00003109,0.0004 1433,0.00096477,0.02626689,0.07319173,0.23223975,-0.00141138,0.0041789 0,0.01707295,-0.00008364,-0.00006848,0.00095083,-0.00326838,0.01960839 ,0.00520601,-0.00281133,0.00185011,0.00093278,-0.04040652,-0.00008790, 0.00493542,-0.10033519,-0.03309969,0.04788816,-0.00028893,-0.00063206, -0.00026782,0.00004451,0.00010514,0.00036725,-0.00145611,0.00063444,0. 00124968,-0.00018807,0.00005918,0.00000305,-0.00206758,0.00062011,-0.0 0067211,-0.00421829,-0.01258452,0.00712007,-0.00022900,0.00014583,-0.0 0009943,-0.00230408,-0.00085335,-0.00083300,0.45294780,0.00507623,0.00 707190,-0.00134035,0.00113658,-0.00293103,-0.00220452,0.01584458,-0.02 319524,-0.01274872,0.00191889,-0.00075239,0.00040859,0.00258457,0.0045 4880,-0.00203201,-0.02628910,-0.06942091,0.02201751,-0.00082525,-0.000 43072,-0.00073067,-0.00049510,-0.00004862,0.00023360,0.00058289,-0.000 34843,-0.00062569,-0.00009210,-0.00006123,-0.00007144,0.00078925,-0.00 020821,0.00056637,-0.02200203,-0.01741142,0.01696849,0.00035198,-0.000 05847,-0.00002577,-0.00024816,0.00012933,-0.00039933,0.02738671,0.4447 5431,0.02062385,-0.00019943,-0.03521055,0.00179153,-0.00191525,-0.0038 1098,0.00571942,-0.01737540,0.00023417,0.00025145,-0.00070802,0.000394 72,0.00070720,-0.00146942,0.00570045,0.05178505,0.02646208,-0.09675743 ,-0.00003134,-0.00090532,-0.00117929,-0.00069711,0.00017962,0.00017440 ,0.00166995,-0.00033189,-0.00101656,-0.00007142,0.00001644,-0.00002780 ,-0.00100050,0.00043999,-0.00058977,0.00767161,0.00922304,-0.00240650, -0.00012738,0.00001824,-0.00000240,-0.00107609,-0.00009460,0.00035753, 0.00461805,0.04586089,0.44466495,-0.00008388,0.00006731,0.00095138,-0. 00141353,-0.00418577,0.01707097,-0.10032086,0.03308205,0.04790019,-0.0 4040711,0.00009601,0.00493605,-0.00281225,-0.00185013,0.00093172,-0.00 327676,-0.01961584,0.00519885,0.00004460,-0.00010536,0.00036714,-0.000 28859,0.00063217,-0.00026731,-0.00421002,0.01257767,0.00712260,-0.0020 6792,-0.00061932,-0.00067256,-0.00018806,-0.00005916,0.00000304,-0.001 45641,-0.00063484,0.00124950,-0.00230379,0.00085437,-0.00083244,-0.000 22912,-0.00014574,-0.00009950,-0.04088329,0.00020526,0.00251366,0.4529 3569,-0.00113819,-0.00293291,0.00220476,-0.00508498,0.00707326,0.00135 833,0.02626948,-0.06940977,-0.02201478,-0.00257424,0.00454757,0.002030 22,-0.00191856,-0.00075166,-0.00040940,-0.01585228,-0.02320245,0.01273 531,0.00049544,-0.00004849,-0.00023380,0.00082524,-0.00043192,0.000731 13,0.02199486,-0.01740602,-0.01697804,-0.00078829,-0.00020735,-0.00056 601,0.00009217,-0.00006127,0.00007142,-0.00058349,-0.00034864,0.000625 74,0.00024930,0.00012880,0.00039941,-0.00035188,-0.00005835,0.00002576 ,-0.00023305,-0.15423951,-0.00189976,-0.02739098,0.44481442,0.00179140 ,0.00191525,-0.00380884,0.02062119,0.00021655,-0.03520971,0.05179226,- 0.02646026,-0.09678298,0.00070631,0.00146868,0.00570228,0.00025063,0.0 0070737,0.00039489,0.00571526,0.01736180,0.00024982,-0.00069689,-0.000 17957,0.00017418,-0.00003069,0.00090572,-0.00117844,0.00768089,-0.0092 3274,-0.00242020,-0.00100102,-0.00043955,-0.00059029,-0.00007138,-0.00 001644,-0.00002777,0.00166971,0.00033184,-0.00101605,-0.00107591,0.000 09473,0.00035779,-0.00012757,-0.00001824,-0.00000240,0.00251397,0.0018 4829,-0.05624890,0.00459335,-0.04586214,0.44461729,-0.00169521,-0.0001 4099,0.00052306,-0.00169536,0.00014104,0.00052290,-0.00280223,-0.00049 579,-0.00161521,-0.00038417,0.00013888,0.00037569,-0.00038399,-0.00013 894,0.00037536,-0.00280182,0.00049695,-0.00161479,0.00000738,-0.000013 65,0.00012992,0.00000748,0.00001362,0.00013000,0.00005490,0.00000577,- 0.00010201,-0.00011261,-0.00003625,-0.00002450,-0.00011256,0.00003627, -0.00002442,0.00005477,-0.00000578,-0.00010196,0.00002539,-0.00002110, 0.00002078,0.00002535,0.00002109,0.00002077,-0.03611339,-0.02924900,-0 .02527299,-0.03609718,0.02927377,-0.02525645,0.48748895,0.00071618,-0. 00025706,0.00099938,-0.00071603,-0.00025612,-0.00099972,-0.00139192,-0 .00154591,-0.00081030,-0.00093385,0.00022041,0.00112268,0.00093372,0.0 0022067,-0.00112239,0.00139124,-0.00154656,0.00080957,-0.00038827,0.00 013884,-0.00032467,0.00038811,0.00013856,0.00032469,0.00052894,-0.0002 0924,-0.00022561,-0.00018619,-0.00011428,-0.00024188,0.00018618,-0.000 11441,0.00024177,-0.00052906,-0.00020911,0.00022553,0.00020159,0.00003 873,0.00009392,-0.00020151,0.00003883,-0.00009387,-0.03946381,0.013357 21,-0.00758838,0.03948726,0.01333239,0.00760971,-0.00002530,0.35889178 ,0.00035459,0.00057568,0.00016540,0.00035409,-0.00057599,0.00016458,0. 00199073,0.00048981,0.00064983,0.00057321,-0.00026400,-0.00050494,0.00 057375,0.00026424,-0.00050538,0.00199133,-0.00049139,0.00064997,0.0003 4655,-0.00004144,0.00005396,0.00034676,0.00004141,0.00005415,0.0000984 8,0.00024655,-0.00000999,0.00001517,0.00009654,0.00011764,0.00001524,- 0.00009666,0.00011771,0.00009815,-0.00024667,-0.00001001,-0.00015301,0 .00002513,-0.00007360,-0.00015312,-0.00002503,-0.00007367,-0.02285101, -0.00857746,-0.01717240,-0.02282888,0.00859825,-0.01716397,0.03853984, -0.00002377,0.43204547,-0.00172245,-0.00091355,0.00097786,0.00000951,0 .00020313,0.00008681,-0.00018731,-0.00013906,0.00049788,0.00006819,0.0 0003304,-0.00021056,-0.00068887,0.00017296,0.00052608,-0.00426214,0.00 215452,0.02112236,0.00013402,0.00016214,0.00015347,0.00011616,-0.00004 342,-0.00011505,0.00001345,-0.00001861,-0.00001817,0.00002921,-0.00000 227,0.00002948,0.00006371,-0.00000832,0.00004483,0.00001895,0.00003876 ,0.00037445,-0.00006517,0.00003542,0.00002536,-0.00072054,-0.00001910, -0.00003576,-0.02785576,0.00179953,0.00238248,0.00393037,-0.00016086,0 .00025827,-0.00263786,0.00431961,-0.00322844,0.05161851,-0.00101657,-0 .00043000,0.00040000,-0.00006212,0.00017386,0.00021703,0.00004764,-0.0 0198095,0.00026071,-0.00009900,0.00003970,-0.00003988,0.00018267,-0.00 020612,-0.00005991,-0.00165103,0.00533283,0.00547224,0.00007543,0.0001 1334,0.00006786,0.00006430,-0.00003490,-0.00007735,0.00027758,-0.00009 306,-0.00019512,0.00003000,-0.00000852,0.00001771,0.00000713,0.0000613 5,-0.00000504,-0.00029415,0.00032934,0.00055298,0.00004965,-0.00002115 ,-0.00000940,0.00011426,0.00016537,0.00004768,-0.00096475,-0.06422595, -0.06684048,0.00000963,-0.02224861,-0.02204794,0.00110182,-0.00271625, 0.00040579,0.00323678,0.07958922,0.00127802,0.00065334,-0.00065433,-0. 00001592,-0.00005734,0.00005337,0.00009157,0.00049892,-0.00020473,-0.0 0015128,0.00003291,-0.00000484,0.00029009,-0.00020861,-0.00020820,0.01 328935,-0.00319792,-0.02495920,-0.00005041,-0.00004360,-0.00015274,-0. 00007721,-0.00000755,0.00000909,-0.00008753,-0.00006784,0.00006749,0.0 0001729,-0.00002161,-0.00001314,-0.00003271,0.00006525,-0.00003262,0.0 0020303,0.00036731,-0.00037607,0.00004083,-0.00000171,0.00009037,0.000 23129,0.00004667,0.00016988,-0.00036975,-0.06583234,-0.17666978,-0.000 29702,-0.00969557,-0.00219390,-0.00102120,0.00118381,-0.00169171,0.006 44526,0.08051206,0.22664789,0.00000948,-0.00020313,0.00008666,-0.00172 198,0.00091334,0.00097825,-0.00426210,-0.00216317,0.02111987,-0.000688 98,-0.00017312,0.00052602,0.00006820,-0.00003294,-0.00021057,-0.000187 28,0.00013838,0.00049788,0.00011615,0.00004345,-0.00011501,0.00013396, -0.00016222,0.00015337,0.00001901,-0.00003888,0.00037430,0.00006371,0. 00000830,0.00004483,0.00002920,0.00000225,0.00002948,0.00001339,0.0000 1859,-0.00001811,-0.00072057,0.00001933,-0.00003575,-0.00006519,-0.000 03543,0.00002535,0.00393040,0.00015465,0.00026350,-0.02785591,-0.00180 894,0.00239630,-0.00263923,-0.00431797,-0.00323073,0.00026775,0.000074 51,-0.00005725,0.05161716,0.00006216,0.00017397,-0.00021699,0.00101621 ,-0.00042991,-0.00040012,0.00164635,0.00533412,-0.00546152,-0.00018272 ,-0.00020617,0.00005979,0.00009907,0.00003968,0.00003995,-0.00004811,- 0.00198055,-0.00026175,-0.00006430,-0.00003494,0.00007736,-0.00007540, 0.00011341,-0.00006775,0.00029411,0.00032975,-0.00055270,-0.00000712,0 .00006138,0.00000508,-0.00003002,-0.00000851,-0.00001771,-0.00027755,- 0.00009313,0.00019504,-0.00011416,0.00016544,-0.00004767,-0.00004966,- 0.00002114,0.00000934,-0.00001547,-0.02226501,0.02203747,0.00095678,-0 .06429447,0.06689807,-0.00110136,-0.00271415,-0.00040552,-0.00007467,- 0.00059476,0.00017261,-0.00323409,0.07967410,-0.00001588,0.00005741,0. 00005329,0.00127840,-0.00065353,-0.00065489,0.01329090,0.00321048,-0.0 2496063,0.00029005,0.00020856,-0.00020806,-0.00015124,-0.00003285,-0.0 0000483,0.00009143,-0.00049986,-0.00020513,-0.00007724,0.00000754,0.00 000913,-0.00005044,0.00004375,-0.00015275,0.00020309,-0.00036700,-0.00 037656,-0.00003274,-0.00006520,-0.00003265,0.00001728,0.00002161,-0.00 001314,-0.00008765,0.00006777,0.00006763,0.00023123,-0.00004673,0.0001 6984,0.00004080,0.00000165,0.00009038,-0.00029478,0.00968525,-0.002177 47,-0.00035477,0.06589060,-0.17660104,-0.00102207,-0.00118409,-0.00169 247,-0.00005733,-0.00017330,0.00075236,0.00642577,-0.08058964,0.226564 46,0.00010238,0.00005990,-0.00004237,0.00010235,-0.00005991,-0.0000423 9,-0.00023328,-0.00013783,-0.00011522,0.00004233,-0.00004358,0.0000140 7,0.00004230,0.00004355,0.00001412,-0.00023337,0.00013802,-0.00011525, -0.00004417,-0.00003711,0.00004799,-0.00004415,0.00003710,0.00004801,0 .00001089,0.00005384,-0.00001310,-0.00003062,0.00001656,0.00001011,-0. 00003063,-0.00001655,0.00001010,0.00001089,-0.00005382,-0.00001313,-0. 00002636,0.00001887,-0.00001533,-0.00002636,-0.00001885,-0.00001534,-0 .00111184,-0.00148028,0.00060273,-0.00111133,0.00147910,0.00060331,-0. 19497810,0.00000727,0.04546105,0.00008731,-0.00003093,-0.00014487,0.00 008740,0.00003103,-0.00014484,0.25160801,0.00010244,-0.00001072,-0.000 04704,-0.00010254,-0.00001072,0.00004706,0.00048624,0.00029024,0.00041 216,0.00018321,-0.00007192,-0.00014249,-0.00018317,-0.00007195,0.00014 241,-0.00048600,0.00029050,-0.00041187,-0.00001789,0.00002231,0.000002 56,0.00001792,0.00002229,-0.00000256,-0.00001830,0.00004562,0.00003667 ,0.00003090,0.00002194,0.00002587,-0.00003089,0.00002195,-0.00002585,0 .00001830,0.00004563,-0.00003664,-0.00001730,0.00000347,-0.00001515,0. 00001729,0.00000346,0.00001515,-0.00061863,-0.00485441,0.00073281,0.00 061797,-0.00485553,-0.00073542,0.00000560,-0.03625610,-0.00000219,-0.0 0035214,0.00016799,-0.00007085,0.00035229,0.00016794,0.00007095,-0.000 01325,0.04577891,0.00015661,-0.00002996,-0.00002868,0.00015657,0.00002 994,-0.00002864,-0.00025030,-0.00005950,-0.00023304,-0.00013849,0.0000 1878,0.00008109,-0.00013858,-0.00001883,0.00008115,-0.00025053,0.00005 983,-0.00023322,-0.00003842,-0.00001116,-0.00000020,-0.00003841,0.0000 1118,-0.00000020,0.00001340,-0.00002575,-0.00000009,-0.00000374,-0.000 01791,-0.00001862,-0.00000375,0.00001793,-0.00001863,0.00001341,0.0000 2577,-0.00000009,0.00002474,-0.00000576,0.00001986,0.00002475,0.000005 75,0.00001987,-0.00050659,-0.00190982,0.00009603,-0.00050582,0.0019074 4,0.00009662,0.05196846,-0.00000299,-0.04881764,-0.00020672,0.00012219 ,0.00005098,-0.00020657,-0.00012208,0.00005095,-0.04413545,0.00000385, 0.05120925,-0.00075539,-0.00046688,0.00010728,-0.00075525,0.00046699,0 .00010754,0.00012197,0.00002042,-0.00002851,0.00000996,-0.00002429,0.0 0007953,0.00000998,0.00002426,0.00007955,0.00012202,-0.00002046,-0.000 02845,-0.00015153,-0.00010442,0.00009234,-0.00015150,0.00010441,0.0000 9240,0.00001527,0.00003380,-0.00000474,-0.00001280,0.00000570,-0.00001 086,-0.00001280,-0.00000569,-0.00001086,0.00001527,-0.00003380,-0.0000 0476,0.00002012,0.00001270,-0.00001314,0.00002012,-0.00001270,-0.00001 315,0.00074531,-0.00083532,-0.00105461,0.00074477,0.00083532,-0.001053 59,-0.04628273,-0.00000877,0.04356926,-0.00033299,0.00006113,-0.000061 85,-0.00033283,-0.00006096,-0.00006182,-0.00690895,-0.00000369,0.02066 702,0.04920502,-0.00013364,-0.00001041,-0.00002225,0.00013396,-0.00001 050,0.00002222,-0.00022414,-0.00011383,-0.00031403,-0.00007668,0.00002 926,-0.00000130,0.00007661,0.00002922,0.00000135,0.00022402,-0.0001140 8,0.00031394,-0.00003293,0.00000572,0.00001109,0.00003292,0.00000570,- 0.00001113,-0.00002269,-0.00000391,0.00001380,-0.00001041,-0.00000272, 0.00000037,0.00001041,-0.00000271,-0.00000039,0.00002268,-0.00000388,- 0.00001379,-0.00000954,-0.00000570,0.00000571,0.00000956,-0.00000570,- 0.00000571,0.00309867,-0.00145909,-0.00258319,-0.00309879,-0.00146005, 0.00258327,-0.00000721,-0.02690265,0.00003785,-0.00071924,0.00024516,- 0.00025156,0.00071939,0.00024484,0.00025178,-0.00000036,0.00645042,0.0 0000118,0.00000871,0.04770081,-0.00028760,0.00010890,0.00000178,-0.000 28757,-0.00010884,0.00000173,0.00013279,-0.00006340,0.00008284,0.00013 043,-0.00003791,-0.00010131,0.00013047,0.00003794,-0.00010129,0.000132 92,0.00006327,0.00008304,0.00008836,0.00001200,0.00005833,0.00008837,- 0.00001205,0.00005832,0.00001784,0.00004311,-0.00000937,-0.00000012,0. 00002152,0.00003086,-0.00000012,-0.00002154,0.00003084,0.00001784,-0.0 0004311,-0.00000940,-0.00003528,0.00000942,-0.00001083,-0.00003527,-0. 00000941,-0.00001084,-0.00073474,-0.00044667,-0.00111843,-0.00073623,0 .00044666,-0.00111687,0.03752415,0.00003863,-0.19549444,-0.00002152,-0 .00004752,-0.00016798,-0.00002114,0.00004774,-0.00016783,0.00763965,0. 00000274,-0.00782736,-0.03474719,-0.00004771,0.25094137,0.00049438,-0. 00093161,0.00077649,-0.00121898,0.00042973,-0.00027492,-0.04309118,-0. 00162534,0.00162896,-0.00384998,0.00180932,0.00296542,-0.00008356,0.00 004236,-0.00035290,0.00085322,-0.00148115,0.00006352,-0.00035699,0.000 21784,-0.00045483,-0.00009559,-0.00020286,-0.00016574,0.00050953,-0.00 111608,-0.00044426,-0.00044105,-0.00050702,-0.00061148,0.00027542,0.00 009519,0.00001063,-0.00040973,0.00023768,0.00015321,0.00053720,-0.0001 3535,0.00040612,0.00014089,0.00016690,0.00010734,-0.02390715,-0.030580 34,-0.01088419,-0.16875477,-0.05421225,-0.06041353,-0.07945497,0.03359 110,-0.04092455,0.00056396,-0.00163836,0.00087890,-0.01844597,-0.00040 751,-0.02039766,-0.02365243,0.02792644,-0.01329332,0.00233525,0.008591 35,-0.00449379,0.34537034,-0.00073465,0.00022478,-0.00028713,-0.000227 15,0.00053778,0.00078409,0.00434917,0.00570031,0.00445957,0.00177059,- 0.00010411,-0.00120974,-0.00008409,0.00003994,0.00028315,0.00044207,-0 .00172093,0.00014509,0.00022756,-0.00003959,0.00015510,-0.00015560,-0. 00016593,-0.00016591,-0.00082170,-0.00008164,0.00031675,0.00027094,0.0 0014040,0.00024923,-0.00001455,0.00000681,-0.00007059,-0.00014812,-0.0 0000604,0.00015868,-0.00013562,-0.00002455,-0.00010804,0.00007999,-0.0 0004534,0.00003039,-0.02197259,-0.03332532,-0.01139030,-0.05285691,-0. 07458972,-0.00832479,0.04082716,-0.15681067,0.07371250,0.00114255,-0.0 0129522,0.00111226,0.01086881,0.00763282,0.00520799,0.01462930,-0.0036 0777,0.00278111,0.00641616,-0.01232109,0.01700436,0.00794039,0.3507261 4,0.00035392,0.00001059,0.00003302,0.00142230,0.00101973,-0.00066257,0 .00299431,0.00039080,0.00762584,0.00069697,0.00029717,0.00072819,-0.00 008638,-0.00016843,0.00021116,0.00052935,-0.00072290,-0.00032171,-0.00 023773,0.00000957,-0.00002953,-0.00047332,-0.00027377,0.00010454,-0.00 038029,-0.00044050,-0.00028140,0.00013122,-0.00004222,-0.00003771,0.00 007209,0.00003054,-0.00004159,-0.00029778,0.00008112,0.00009507,0.0003 4631,-0.00005294,-0.00002316,0.00018520,0.00004832,-0.00002737,-0.0127 5362,-0.01178646,-0.00016040,-0.05350519,-0.01113825,-0.05708290,-0.03 701958,0.06531648,-0.07536956,0.00037776,-0.00034276,0.00051065,-0.029 40388,-0.00174050,-0.02102083,-0.00482272,0.00402460,0.00275206,-0.013 84578,0.02746302,-0.02256514,0.13894943,-0.07838925,0.15480342,-0.0012 1907,-0.00042915,-0.00027529,0.00049477,0.00093115,0.00077706,0.000853 45,0.00148047,0.00006426,-0.00008356,-0.00004215,-0.00035299,-0.003850 85,-0.00180997,0.00296475,-0.04309201,0.00163593,0.00162851,-0.0000955 0,0.00020293,-0.00016559,-0.00035709,-0.00021752,-0.00045499,-0.000409 75,-0.00023767,0.00015305,0.00027540,-0.00009526,0.00001060,-0.0004409 9,0.00050748,-0.00061128,0.00050999,0.00111616,-0.00044375,0.00014083, -0.00016700,0.00010725,0.00053726,0.00013500,0.00040622,-0.16872807,0. 05426528,-0.06038479,-0.02389460,0.03058359,-0.01086578,-0.07947247,-0 .03358852,-0.04095922,-0.01844817,0.00042428,-0.02039865,0.00056408,0. 00163748,0.00087948,-0.02366244,-0.02791482,-0.01330816,0.00233164,-0. 00859263,-0.00450228,0.01268227,-0.01181488,0.00676739,0.34536499,0.00 022685,0.00053877,-0.00078342,0.00073442,0.00022425,0.00028704,-0.0004 4293,-0.00172144,-0.00014581,0.00008417,0.00003998,-0.00028316,-0.0017 7009,-0.00010374,0.00120861,-0.00433930,0.00570351,-0.00446101,0.00015 583,-0.00016624,0.00016581,-0.00022736,-0.00003940,-0.00015500,0.00014 836,-0.00000589,-0.00015876,0.00001445,0.00000680,0.00007061,-0.000270 88,0.00014045,-0.00024899,0.00082176,-0.00008216,-0.00031654,-0.000080 13,-0.00004524,-0.00003043,0.00013531,-0.00002470,0.00010795,0.0529063 7,-0.07462541,0.00833069,0.02197680,-0.03334953,0.01137599,-0.04082660 ,-0.15672206,-0.07374360,-0.01084736,0.00763706,-0.00518838,-0.0011432 1,-0.00129498,-0.00111340,-0.01462204,-0.00359423,-0.00278117,-0.00641 262,-0.01229485,-0.01699813,0.01178912,-0.08087214,0.00640648,-0.00800 975,0.35065009,0.00142219,-0.00101946,-0.00066354,0.00035431,-0.000010 58,0.00003316,0.00052929,0.00072204,-0.00032140,-0.00008630,0.00016836 ,0.00021110,0.00069596,-0.00029778,0.00072868,0.00299161,-0.00039244,0 .00762341,-0.00047318,0.00027375,0.00010477,-0.00023785,-0.00000952,-0 .00002962,-0.00029772,-0.00008110,0.00009495,0.00007209,-0.00003054,-0 .00004157,0.00013109,0.00004228,-0.00003782,-0.00037974,0.00044071,-0. 00028134,0.00018515,-0.00004838,-0.00002741,0.00034639,0.00005286,-0.0 0002307,-0.05347614,0.01114246,-0.05707349,-0.01273947,0.01177257,-0.0 0014852,-0.03705606,-0.06534851,-0.07543995,-0.02940900,0.00176221,-0. 02102285,0.00037725,0.00034177,0.00051025,-0.00483110,-0.00402675,0.00 274859,-0.01385560,-0.02745449,-0.02258786,0.00677189,-0.00645474,0.01 076077,0.13896495,0.07845485,0.15488362||0.00002055,-0.00000611,-0.000 02517,0.00002005,0.00000618,-0.00002530,0.00003162,-0.00000559,0.00001 354,-0.00000305,-0.00001154,-0.00001038,-0.00000308,0.00001146,-0.0000 1036,0.00003140,0.00000543,0.00001340,0.00000100,-0.00000061,-0.000000 06,0.00000104,0.00000065,-0.00000005,0.00000178,-0.00000243,0.00000310 ,0.00000348,-0.00000184,-0.00000118,0.00000346,0.00000180,-0.00000117, 0.00000171,0.00000247,0.00000305,-0.00000256,0.00000046,-0.00000096,-0 .00000242,-0.00000040,-0.00000086,0.00005617,0.00003693,0.00006098,0.0 0005615,-0.00003686,0.00006122,-0.00012208,0.00000017,-0.00009341,-0.0 0000008,-0.00001307,-0.00002398,-0.00000012,0.00001311,-0.00002392,0.0 0002895,0.00000003,-0.00003830,-0.00003330,-0.00000008,0.00003231,-0.0 0004526,-0.00005027,0.00003356,-0.00004543,0.00005011,0.00003393|||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:44:04 2017.