Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2708. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product o f IRC PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.07842 0.77323 -0.54834 C 0.76552 1.30237 0.09417 C 0.64937 0.67073 1.46558 C 0.64935 -0.67063 1.46563 C 0.76549 -1.30238 0.09427 C 2.0784 -0.77332 -0.54828 H 2.18906 1.1653 -1.57309 H 0.7488 2.40844 0.13988 H 0.57596 1.30965 2.33096 H 0.57592 -1.30948 2.33106 H 0.74873 -2.40844 0.14006 H 2.18905 -1.16548 -1.57299 C -2.28524 0.00003 0.34279 C -0.39067 -0.77934 -0.80152 C -0.39065 0.77929 -0.80157 H -2.06439 0.00005 1.4201 H -0.37224 -1.2336 -1.80989 H -0.37224 1.23349 -1.80997 H -3.34936 0.00003 0.0685 O -1.6833 -1.15235 -0.27696 O -1.68327 1.15236 -0.27701 H 2.94295 1.15586 0.02262 H 2.94292 -1.15592 0.02273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,6) 1.5466 estimate D2E/DX2 ! ! R3 R(1,7) 1.1028 estimate D2E/DX2 ! ! R4 R(1,22) 1.1045 estimate D2E/DX2 ! ! R5 R(2,3) 1.5143 estimate D2E/DX2 ! ! R6 R(2,8) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5533 estimate D2E/DX2 ! ! R8 R(3,4) 1.3414 estimate D2E/DX2 ! ! R9 R(3,9) 1.0782 estimate D2E/DX2 ! ! R10 R(4,5) 1.5143 estimate D2E/DX2 ! ! R11 R(4,10) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1071 estimate D2E/DX2 ! ! R14 R(5,14) 1.5533 estimate D2E/DX2 ! ! R15 R(6,12) 1.1028 estimate D2E/DX2 ! ! R16 R(6,23) 1.1045 estimate D2E/DX2 ! ! R17 R(13,16) 1.0997 estimate D2E/DX2 ! ! R18 R(13,19) 1.0989 estimate D2E/DX2 ! ! R19 R(13,20) 1.4403 estimate D2E/DX2 ! ! R20 R(13,21) 1.4403 estimate D2E/DX2 ! ! R21 R(14,15) 1.5586 estimate D2E/DX2 ! ! R22 R(14,17) 1.1061 estimate D2E/DX2 ! ! R23 R(14,20) 1.444 estimate D2E/DX2 ! ! R24 R(15,18) 1.1061 estimate D2E/DX2 ! ! R25 R(15,21) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.899 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3528 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.2386 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.829 estimate D2E/DX2 ! ! A5 A(6,1,22) 110.2691 estimate D2E/DX2 ! ! A6 A(7,1,22) 106.1816 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.2842 estimate D2E/DX2 ! ! A8 A(1,2,8) 111.7086 estimate D2E/DX2 ! ! A9 A(1,2,15) 106.0019 estimate D2E/DX2 ! ! A10 A(3,2,8) 112.2196 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.9466 estimate D2E/DX2 ! ! A12 A(8,2,15) 110.4257 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.6544 estimate D2E/DX2 ! ! A14 A(2,3,9) 119.0068 estimate D2E/DX2 ! ! A15 A(4,3,9) 126.3389 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.6544 estimate D2E/DX2 ! ! A17 A(3,4,10) 126.3388 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.0068 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.284 estimate D2E/DX2 ! ! A20 A(4,5,11) 112.2196 estimate D2E/DX2 ! ! A21 A(4,5,14) 108.9469 estimate D2E/DX2 ! ! A22 A(6,5,11) 111.7087 estimate D2E/DX2 ! ! A23 A(6,5,14) 106.0017 estimate D2E/DX2 ! ! A24 A(11,5,14) 110.4257 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.899 estimate D2E/DX2 ! ! A26 A(1,6,12) 110.829 estimate D2E/DX2 ! ! A27 A(1,6,23) 110.269 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.3529 estimate D2E/DX2 ! ! A29 A(5,6,23) 109.2386 estimate D2E/DX2 ! ! A30 A(12,6,23) 106.1816 estimate D2E/DX2 ! ! A31 A(16,13,19) 116.0389 estimate D2E/DX2 ! ! A32 A(16,13,20) 109.7316 estimate D2E/DX2 ! ! A33 A(16,13,21) 109.7315 estimate D2E/DX2 ! ! A34 A(19,13,20) 107.2961 estimate D2E/DX2 ! ! A35 A(19,13,21) 107.2961 estimate D2E/DX2 ! ! A36 A(20,13,21) 106.2785 estimate D2E/DX2 ! ! A37 A(5,14,15) 109.6786 estimate D2E/DX2 ! ! A38 A(5,14,17) 112.0275 estimate D2E/DX2 ! ! A39 A(5,14,20) 111.7042 estimate D2E/DX2 ! ! A40 A(15,14,17) 114.2459 estimate D2E/DX2 ! ! A41 A(15,14,20) 104.9711 estimate D2E/DX2 ! ! A42 A(17,14,20) 103.8858 estimate D2E/DX2 ! ! A43 A(2,15,14) 109.6786 estimate D2E/DX2 ! ! A44 A(2,15,18) 112.0275 estimate D2E/DX2 ! ! A45 A(2,15,21) 111.7041 estimate D2E/DX2 ! ! A46 A(14,15,18) 114.2458 estimate D2E/DX2 ! ! A47 A(14,15,21) 104.9712 estimate D2E/DX2 ! ! A48 A(18,15,21) 103.8859 estimate D2E/DX2 ! ! A49 A(13,20,14) 108.8899 estimate D2E/DX2 ! ! A50 A(13,21,15) 108.89 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 54.7427 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.1203 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -61.5518 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 177.2643 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -59.358 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 60.9699 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -66.3582 estimate D2E/DX2 ! ! D8 D(22,1,2,8) 57.0195 estimate D2E/DX2 ! ! D9 D(22,1,2,15) 177.3474 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0006 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 122.2402 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -120.4792 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -122.239 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 0.0006 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 117.2812 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 120.4804 estimate D2E/DX2 ! ! D17 D(22,1,6,12) -117.28 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 0.0006 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.654 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 122.354 estimate D2E/DX2 ! ! D21 D(8,2,3,4) 179.283 estimate D2E/DX2 ! ! D22 D(8,2,3,9) -0.709 estimate D2E/DX2 ! ! D23 D(15,2,3,4) 56.6804 estimate D2E/DX2 ! ! D24 D(15,2,3,9) -123.3117 estimate D2E/DX2 ! ! D25 D(1,2,15,14) 61.405 estimate D2E/DX2 ! ! D26 D(1,2,15,18) -66.5584 estimate D2E/DX2 ! ! D27 D(1,2,15,21) 177.3583 estimate D2E/DX2 ! ! D28 D(3,2,15,14) -53.7609 estimate D2E/DX2 ! ! D29 D(3,2,15,18) 178.2757 estimate D2E/DX2 ! ! D30 D(3,2,15,21) 62.1924 estimate D2E/DX2 ! ! D31 D(8,2,15,14) -177.4362 estimate D2E/DX2 ! ! D32 D(8,2,15,18) 54.6005 estimate D2E/DX2 ! ! D33 D(8,2,15,21) -61.4828 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D35 D(2,3,4,10) -179.9914 estimate D2E/DX2 ! ! D36 D(9,3,4,5) 179.9916 estimate D2E/DX2 ! ! D37 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 57.6538 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -179.2833 estimate D2E/DX2 ! ! D40 D(3,4,5,14) -56.6804 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -122.3539 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 0.709 estimate D2E/DX2 ! ! D43 D(10,4,5,14) 123.3119 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7434 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -177.2651 estimate D2E/DX2 ! ! D46 D(4,5,6,23) 66.3573 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -178.121 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3573 estimate D2E/DX2 ! ! D49 D(11,5,6,23) -57.0202 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 61.5512 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -60.9705 estimate D2E/DX2 ! ! D52 D(14,5,6,23) -177.3481 estimate D2E/DX2 ! ! D53 D(4,5,14,15) 53.7596 estimate D2E/DX2 ! ! D54 D(4,5,14,17) -178.2769 estimate D2E/DX2 ! ! D55 D(4,5,14,20) -62.1937 estimate D2E/DX2 ! ! D56 D(6,5,14,15) -61.4061 estimate D2E/DX2 ! ! D57 D(6,5,14,17) 66.5573 estimate D2E/DX2 ! ! D58 D(6,5,14,20) -177.3594 estimate D2E/DX2 ! ! D59 D(11,5,14,15) 177.435 estimate D2E/DX2 ! ! D60 D(11,5,14,17) -54.6015 estimate D2E/DX2 ! ! D61 D(11,5,14,20) 61.4818 estimate D2E/DX2 ! ! D62 D(16,13,20,14) -94.3006 estimate D2E/DX2 ! ! D63 D(19,13,20,14) 138.8196 estimate D2E/DX2 ! ! D64 D(21,13,20,14) 24.2797 estimate D2E/DX2 ! ! D65 D(16,13,21,15) 94.3013 estimate D2E/DX2 ! ! D66 D(19,13,21,15) -138.8189 estimate D2E/DX2 ! ! D67 D(20,13,21,15) -24.2791 estimate D2E/DX2 ! ! D68 D(5,14,15,2) 0.0009 estimate D2E/DX2 ! ! D69 D(5,14,15,18) 126.7218 estimate D2E/DX2 ! ! D70 D(5,14,15,21) -120.1438 estimate D2E/DX2 ! ! D71 D(17,14,15,2) -126.7201 estimate D2E/DX2 ! ! D72 D(17,14,15,18) 0.0008 estimate D2E/DX2 ! ! D73 D(17,14,15,21) 113.1353 estimate D2E/DX2 ! ! D74 D(20,14,15,2) 120.1456 estimate D2E/DX2 ! ! D75 D(20,14,15,18) -113.1335 estimate D2E/DX2 ! ! D76 D(20,14,15,21) 0.0009 estimate D2E/DX2 ! ! D77 D(5,14,20,13) 103.997 estimate D2E/DX2 ! ! D78 D(15,14,20,13) -14.7937 estimate D2E/DX2 ! ! D79 D(17,14,20,13) -135.0577 estimate D2E/DX2 ! ! D80 D(2,15,21,13) -103.9985 estimate D2E/DX2 ! ! D81 D(14,15,21,13) 14.7921 estimate D2E/DX2 ! ! D82 D(18,15,21,13) 135.0561 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 2.078420 0.773232 -0.548344 2 6 0 0.765524 1.302373 0.094172 3 6 0 0.649371 0.670728 1.465583 4 6 0 0.649351 -0.670626 1.465633 5 6 0 0.765491 -1.302378 0.094270 6 6 0 2.078404 -0.773319 -0.548278 7 1 0 2.189062 1.165304 -1.573086 8 1 0 0.748795 2.408439 0.139881 9 1 0 0.575958 1.309652 2.330959 10 1 0 0.575919 -1.309482 2.331057 11 1 0 0.748733 -2.408440 0.140063 12 1 0 2.189049 -1.165481 -1.572986 13 6 0 -2.285237 0.000025 0.342787 14 6 0 -0.390665 -0.779336 -0.801519 15 6 0 -0.390654 0.779293 -0.801567 16 1 0 -2.064387 0.000047 1.420096 17 1 0 -0.372240 -1.233600 -1.809891 18 1 0 -0.372237 1.233494 -1.809968 19 1 0 -3.349364 0.000030 0.068503 20 8 0 -1.683300 -1.152348 -0.276956 21 8 0 -1.683274 1.152358 -0.277006 22 1 0 2.942949 1.155862 0.022618 23 1 0 2.942920 -1.155917 0.022726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554514 0.000000 3 C 2.471556 1.514343 0.000000 4 C 2.860606 2.405645 1.341354 0.000000 5 C 2.538679 2.604751 2.405646 1.514343 0.000000 6 C 1.546551 2.538679 2.860602 2.471553 1.554513 7 H 1.102750 2.196588 3.442203 3.869775 3.300922 8 H 2.217083 1.107136 2.187924 3.353826 3.711135 9 H 3.291736 2.244817 1.078188 2.162331 3.444038 10 H 3.858258 3.444037 2.162330 1.078187 2.244817 11 H 3.516391 3.711135 3.353826 2.187924 1.107136 12 H 2.195618 3.300931 3.869777 3.442202 2.196588 13 C 4.520339 3.326419 3.212855 3.212843 3.326403 14 C 2.927618 2.544120 2.885154 2.496684 1.553289 15 C 2.482032 1.553290 2.496679 2.885147 2.544121 16 H 4.651389 3.385635 2.795776 2.795756 3.385607 17 H 3.409488 3.369143 3.924141 3.477017 2.219232 18 H 2.794505 2.219233 3.477013 3.924140 3.369153 19 H 5.517171 4.316139 4.288537 4.288528 4.316128 20 O 4.234625 3.487138 3.435317 2.951260 2.481309 21 O 3.790475 2.481308 2.951240 3.435288 3.487123 22 H 1.104452 2.183521 2.752817 3.267865 3.284722 23 H 2.189771 3.284714 3.267849 2.752807 2.183522 6 7 8 9 10 6 C 0.000000 7 H 2.195617 0.000000 8 H 3.516391 2.560080 0.000000 9 H 3.858253 4.226643 2.457240 0.000000 10 H 3.291732 4.895828 4.319036 2.619134 0.000000 11 H 2.217083 4.216761 4.816879 4.319037 2.457240 12 H 1.102751 2.330785 4.216770 4.895828 4.226639 13 C 4.520334 5.004777 3.879044 3.722148 3.722128 14 C 2.482029 3.321435 3.513760 3.887242 3.320899 15 C 2.927628 2.720144 2.199724 3.320894 3.887233 16 H 4.651377 5.329990 3.918328 3.084827 3.084790 17 H 2.794491 3.517255 4.280511 4.951146 4.248790 18 H 3.409516 2.573133 2.537542 4.248782 4.951143 19 H 5.517169 5.892948 4.753992 4.716139 4.716123 20 O 3.790474 4.695386 4.332210 4.238739 3.454055 21 O 4.234624 4.083501 2.768843 3.454034 4.238703 22 H 2.189772 1.764853 2.529231 3.309794 4.124275 23 H 1.104452 2.915988 4.187188 4.124255 3.309784 11 12 13 14 15 11 H 0.000000 12 H 2.560077 0.000000 13 C 3.879017 5.004780 0.000000 14 C 2.199724 2.720146 2.346538 0.000000 15 C 3.513760 3.321461 2.346540 1.558629 0.000000 16 H 3.918283 5.329982 1.099713 2.888660 2.888666 17 H 2.537548 2.573124 3.132956 1.106124 2.251398 18 H 4.280523 3.517304 3.132949 2.251398 1.106124 19 H 4.753972 5.892955 1.098908 3.180920 3.180918 20 O 2.768837 4.083498 1.440268 1.444025 2.382727 21 O 4.332192 4.695405 1.440269 2.382728 1.444025 22 H 4.187198 2.915982 5.363991 3.941722 3.454561 23 H 2.529237 1.764854 5.363979 3.454560 3.941727 16 17 18 19 20 16 H 0.000000 17 H 3.849424 0.000000 18 H 3.849425 2.467094 0.000000 19 H 1.864932 3.730077 3.730063 0.000000 20 O 2.086439 2.018755 3.124301 2.055015 0.000000 21 O 2.086438 3.124315 2.018755 2.055016 2.304706 22 H 5.325624 4.478627 3.788780 6.397754 5.178780 23 H 5.325600 3.788774 4.478651 6.397745 4.635918 21 22 23 21 O 0.000000 22 H 4.635917 0.000000 23 H 5.178769 2.311779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040021 -0.773260 -0.537639 2 6 0 -0.724325 -1.302377 0.099143 3 6 0 -0.602181 -0.670698 1.470018 4 6 0 -0.602171 0.670656 1.470036 5 6 0 -0.724310 1.302374 0.099179 6 6 0 -2.040016 0.773291 -0.537610 7 1 0 -2.155140 -1.165358 -1.561878 8 1 0 -0.707388 -2.408441 0.144805 9 1 0 -0.524980 -1.309600 2.335080 10 1 0 -0.524960 1.309534 2.335115 11 1 0 -0.707360 2.408438 0.144871 12 1 0 -2.155144 1.165427 -1.561834 13 6 0 2.327485 -0.000001 0.334385 14 6 0 0.427922 0.779319 -0.801645 15 6 0 0.427922 -0.779310 -0.801655 16 1 0 2.111347 0.000002 1.412650 17 1 0 0.405085 1.233559 -1.809937 18 1 0 0.405099 -1.233535 -1.809955 19 1 0 3.390402 -0.000005 0.055451 20 8 0 1.722835 1.152353 -0.282748 21 8 0 1.722826 -1.152353 -0.282742 22 1 0 -2.902043 -1.155883 0.037107 23 1 0 -2.902030 1.155896 0.037159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267775 1.1684755 1.0611094 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 387.9860950290 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) = -0.114056214401 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 -- -1.16086 -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 -0.63754 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53879 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38061 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06154 0.08177 0.11361 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 0.20016 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159082 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271161 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.773277 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899103 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.883920 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862712 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862713 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865751 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483936 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483937 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858613 Mulliken charges: 1 1 C -0.271161 2 C -0.122496 3 C -0.159080 4 C -0.159082 5 C -0.122496 6 C -0.271161 7 H 0.132150 8 H 0.141026 9 H 0.145401 10 H 0.145401 11 H 0.141026 12 H 0.132150 13 C 0.226723 14 C 0.100897 15 C 0.100898 16 H 0.116080 17 H 0.137288 18 H 0.137287 19 H 0.134249 20 O -0.483936 21 O -0.483937 22 H 0.141386 23 H 0.141387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.018530 3 C -0.013679 4 C -0.013682 5 C 0.018530 6 C 0.002376 13 C 0.477052 14 C 0.238185 15 C 0.238185 20 O -0.483936 21 O -0.483937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2726 Y= 0.0000 Z= -0.0437 Tot= 2.2730 N-N= 3.879860950290D+02 E-N=-6.995744674939D+02 KE=-3.767436292904D+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 0.000000421 0.000001424 0.000022949 2 6 -0.000015168 0.000001571 -0.000009837 3 6 -0.000017353 0.000009032 -0.000003068 4 6 -0.000017338 -0.000008958 -0.000003126 5 6 -0.000014885 -0.000001450 -0.000009902 6 6 0.000001036 -0.000001512 0.000022530 7 1 0.000001030 -0.000000770 0.000004999 8 1 -0.000000635 -0.000000718 -0.000000580 9 1 -0.000001858 -0.000001039 -0.000002822 10 1 -0.000001849 0.000000818 -0.000002667 11 1 -0.000000677 0.000000677 -0.000000596 12 1 0.000001008 0.000000898 0.000005346 13 6 0.000054699 -0.000000063 0.000040208 14 6 -0.000033078 -0.000007650 -0.000036722 15 6 -0.000032155 0.000007651 -0.000037357 16 1 -0.000054811 -0.000000008 -0.000373219 17 1 0.000004124 0.000003632 -0.000000934 18 1 0.000004154 -0.000003724 -0.000000775 19 1 0.000385218 0.000000054 0.000096644 20 8 -0.000127106 0.000217199 0.000142774 21 8 -0.000127574 -0.000217021 0.000142616 22 1 -0.000003523 -0.000000719 0.000001838 23 1 -0.000003679 0.000000677 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385218 RMS 0.000083380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397148 RMS 0.000057832 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 0.04911 Eigenvalues --- 0.04916 0.05036 0.05513 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 --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16730 0.18437 0.20530 0.23541 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 --- 0.33803 0.35840 0.36013 0.36214 0.36214 Eigenvalues --- 0.38975 0.39093 0.50961 RFO step: Lambda=-2.40797235D-06 EMin= 3.63877275D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00130592 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93761 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R2 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R3 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R4 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R5 2.86169 -0.00001 0.00000 0.00000 0.00000 2.86170 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93529 -0.00002 0.00000 -0.00007 -0.00007 2.93522 R8 2.53479 -0.00001 0.00000 0.00004 0.00004 2.53483 R9 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R10 2.86169 -0.00001 0.00000 0.00000 0.00000 2.86170 R11 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R12 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R13 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R14 2.93529 -0.00002 0.00000 -0.00007 -0.00007 2.93522 R15 2.08390 -0.00001 0.00000 -0.00002 -0.00002 2.08388 R16 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R17 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R18 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07546 R19 2.72171 -0.00026 0.00000 -0.00080 -0.00080 2.72091 R20 2.72171 -0.00026 0.00000 -0.00080 -0.00080 2.72091 R21 2.94538 -0.00006 0.00000 0.00008 0.00008 2.94546 R22 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 R23 2.72881 -0.00006 0.00000 -0.00012 -0.00012 2.72869 R24 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 R25 2.72881 -0.00006 0.00000 -0.00012 -0.00012 2.72869 A1 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A2 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A3 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A4 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A5 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A6 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A7 1.87246 0.00000 0.00000 -0.00003 -0.00003 1.87243 A8 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A9 1.85008 0.00002 0.00000 0.00035 0.00035 1.85043 A10 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A11 1.90148 -0.00002 0.00000 -0.00029 -0.00029 1.90118 A12 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A13 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A14 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A15 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A16 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A17 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A18 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A19 1.87246 0.00000 0.00000 -0.00003 -0.00003 1.87243 A20 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A21 1.90148 -0.00002 0.00000 -0.00030 -0.00030 1.90118 A22 1.94968 0.00001 0.00000 0.00001 0.00001 1.94970 A23 1.85008 0.00002 0.00000 0.00035 0.00035 1.85043 A24 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A25 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A26 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A27 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A28 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A29 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A30 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A31 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A32 1.91518 -0.00002 0.00000 0.00004 0.00004 1.91522 A33 1.91518 -0.00002 0.00000 0.00004 0.00004 1.91521 A34 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87251 A35 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87251 A36 1.85491 0.00014 0.00000 0.00016 0.00016 1.85507 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A38 1.95525 0.00002 0.00000 0.00036 0.00036 1.95561 A39 1.94961 -0.00004 0.00000 -0.00079 -0.00079 1.94882 A40 1.99397 -0.00001 0.00000 0.00019 0.00019 1.99416 A41 1.83209 -0.00002 0.00000 -0.00020 -0.00020 1.83190 A42 1.81315 0.00004 0.00000 0.00036 0.00036 1.81351 A43 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A44 1.95525 0.00002 0.00000 0.00036 0.00036 1.95561 A45 1.94960 -0.00004 0.00000 -0.00079 -0.00079 1.94882 A46 1.99397 -0.00001 0.00000 0.00019 0.00019 1.99416 A47 1.83209 -0.00002 0.00000 -0.00020 -0.00020 1.83190 A48 1.81315 0.00004 0.00000 0.00036 0.00036 1.81351 A49 1.90049 -0.00006 0.00000 -0.00035 -0.00036 1.90013 A50 1.90049 -0.00006 0.00000 -0.00036 -0.00036 1.90013 D1 0.95544 0.00000 0.00000 0.00002 0.00002 0.95546 D2 3.10879 0.00000 0.00000 -0.00001 -0.00001 3.10878 D3 -1.07428 0.00002 0.00000 0.00020 0.00020 -1.07408 D4 3.09385 0.00000 0.00000 0.00007 0.00007 3.09392 D5 -1.03599 0.00000 0.00000 0.00005 0.00005 -1.03595 D6 1.06413 0.00002 0.00000 0.00026 0.00026 1.06438 D7 -1.15817 0.00000 0.00000 0.00006 0.00006 -1.15811 D8 0.99518 0.00000 0.00000 0.00003 0.00003 0.99521 D9 3.09530 0.00002 0.00000 0.00024 0.00024 3.09554 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.13349 0.00000 0.00000 0.00005 0.00005 2.13354 D12 -2.10276 0.00000 0.00000 0.00005 0.00005 -2.10271 D13 -2.13347 0.00000 0.00000 -0.00006 -0.00006 -2.13353 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D16 2.10278 0.00000 0.00000 -0.00006 -0.00006 2.10272 D17 -2.04692 0.00000 0.00000 -0.00001 -0.00001 -2.04693 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -1.00625 -0.00001 0.00000 0.00000 0.00000 -1.00625 D20 2.13548 0.00000 0.00000 0.00004 0.00004 2.13552 D21 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D22 -0.01237 -0.00001 0.00000 0.00005 0.00005 -0.01232 D23 0.98926 0.00000 0.00000 0.00024 0.00024 0.98950 D24 -2.15219 0.00001 0.00000 0.00029 0.00029 -2.15191 D25 1.07172 -0.00001 0.00000 -0.00021 -0.00021 1.07151 D26 -1.16166 -0.00002 0.00000 -0.00074 -0.00074 -1.16240 D27 3.09549 -0.00005 0.00000 -0.00092 -0.00092 3.09457 D28 -0.93831 -0.00001 0.00000 -0.00021 -0.00021 -0.93852 D29 3.11150 -0.00001 0.00000 -0.00074 -0.00074 3.11076 D30 1.08546 -0.00005 0.00000 -0.00092 -0.00092 1.08454 D31 -3.09685 0.00001 0.00000 0.00001 0.00001 -3.09683 D32 0.95296 0.00000 0.00000 -0.00052 -0.00052 0.95244 D33 -1.07308 -0.00003 0.00000 -0.00070 -0.00070 -1.07378 D34 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14140 D36 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14140 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00625 0.00001 0.00000 0.00001 0.00001 1.00626 D39 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D40 -0.98926 0.00000 0.00000 -0.00024 -0.00024 -0.98950 D41 -2.13548 0.00000 0.00000 -0.00004 -0.00004 -2.13552 D42 0.01237 0.00001 0.00000 -0.00005 -0.00005 0.01232 D43 2.15220 -0.00001 0.00000 -0.00029 -0.00029 2.15191 D44 -0.95545 0.00000 0.00000 -0.00001 -0.00001 -0.95547 D45 -3.09386 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D46 1.15815 0.00000 0.00000 -0.00005 -0.00005 1.15810 D47 -3.10880 0.00000 0.00000 0.00001 0.00001 -3.10878 D48 1.03598 0.00000 0.00000 -0.00004 -0.00004 1.03594 D49 -0.99519 0.00000 0.00000 -0.00003 -0.00003 -0.99522 D50 1.07427 -0.00002 0.00000 -0.00020 -0.00020 1.07407 D51 -1.06414 -0.00002 0.00000 -0.00025 -0.00025 -1.06439 D52 -3.09531 -0.00002 0.00000 -0.00024 -0.00024 -3.09555 D53 0.93828 0.00001 0.00000 0.00023 0.00023 0.93851 D54 -3.11152 0.00001 0.00000 0.00076 0.00076 -3.11076 D55 -1.08548 0.00005 0.00000 0.00094 0.00094 -1.08455 D56 -1.07174 0.00001 0.00000 0.00022 0.00022 -1.07152 D57 1.16164 0.00002 0.00000 0.00075 0.00075 1.16240 D58 -3.09551 0.00005 0.00000 0.00093 0.00093 -3.09457 D59 3.09683 -0.00001 0.00000 0.00000 0.00000 3.09683 D60 -0.95298 0.00000 0.00000 0.00053 0.00053 -0.95244 D61 1.07306 0.00003 0.00000 0.00071 0.00071 1.07377 D62 -1.64586 0.00000 0.00000 0.00177 0.00177 -1.64409 D63 2.42286 0.00003 0.00000 0.00175 0.00175 2.42461 D64 0.42376 0.00005 0.00000 0.00192 0.00192 0.42569 D65 1.64587 0.00000 0.00000 -0.00177 -0.00178 1.64409 D66 -2.42285 -0.00003 0.00000 -0.00175 -0.00175 -2.42460 D67 -0.42375 -0.00005 0.00000 -0.00193 -0.00193 -0.42568 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.21171 0.00003 0.00000 0.00062 0.00062 2.21234 D70 -2.09690 0.00006 0.00000 0.00103 0.00103 -2.09587 D71 -2.21168 -0.00003 0.00000 -0.00065 -0.00065 -2.21233 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.97458 0.00003 0.00000 0.00040 0.00040 1.97498 D74 2.09694 -0.00006 0.00000 -0.00105 -0.00105 2.09588 D75 -1.97455 -0.00003 0.00000 -0.00042 -0.00042 -1.97497 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.81509 -0.00002 0.00000 -0.00161 -0.00161 1.81348 D78 -0.25820 0.00000 0.00000 -0.00108 -0.00108 -0.25928 D79 -2.35720 0.00000 0.00000 -0.00137 -0.00137 -2.35857 D80 -1.81512 0.00002 0.00000 0.00163 0.00163 -1.81349 D81 0.25817 0.00000 0.00000 0.00109 0.00109 0.25926 D82 2.35717 0.00000 0.00000 0.00139 0.00139 2.35856 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008794 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-1.203836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078427 0.773220 -0.547941 2 6 0 0.765077 1.302371 0.093549 3 6 0 0.647917 0.670734 1.464880 4 6 0 0.647903 -0.670639 1.464930 5 6 0 0.765049 -1.302380 0.093645 6 6 0 2.078412 -0.773303 -0.547881 7 1 0 2.189909 1.165316 -1.572575 8 1 0 0.748321 2.408436 0.139252 9 1 0 0.573825 1.309662 2.330191 10 1 0 0.573798 -1.309501 2.330287 11 1 0 0.748269 -2.408440 0.139430 12 1 0 2.189892 -1.165480 -1.572484 13 6 0 -2.283130 0.000032 0.344046 14 6 0 -0.390788 -0.779360 -0.802506 15 6 0 -0.390774 0.779310 -0.802561 16 1 0 -2.059733 0.000064 1.420226 17 1 0 -0.372674 -1.233822 -1.810794 18 1 0 -0.372657 1.233700 -1.810881 19 1 0 -3.347308 0.000034 0.072463 20 8 0 -1.683060 -1.152078 -0.277013 21 8 0 -1.683035 1.152090 -0.277085 22 1 0 2.942487 1.155829 0.023739 23 1 0 2.942463 -1.155884 0.023832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554477 0.000000 3 C 2.471500 1.514345 0.000000 4 C 2.860555 2.405657 1.341373 0.000000 5 C 2.538643 2.604751 2.405656 1.514345 0.000000 6 C 1.546524 2.538643 2.860554 2.471498 1.554477 7 H 1.102743 2.196565 3.442163 3.869747 3.300914 8 H 2.217058 1.107135 2.187917 3.353834 3.711133 9 H 3.291692 2.244815 1.078184 2.162349 3.444047 10 H 3.858217 3.444047 2.162349 1.078184 2.244815 11 H 3.516357 3.711133 3.353834 2.187916 1.107135 12 H 2.195603 3.300917 3.869748 3.442162 2.196567 13 C 4.518478 3.324215 3.208917 3.208915 3.324210 14 C 2.927855 2.544119 2.884913 2.496391 1.553253 15 C 2.482302 1.553254 2.496389 2.884912 2.544120 16 H 4.647130 3.381660 2.789831 2.789827 3.381652 17 H 3.410413 3.369462 3.924153 3.476941 2.219460 18 H 2.795509 2.219461 3.476940 3.924154 3.369465 19 H 5.515553 4.313727 4.283747 4.283746 4.313724 20 O 4.234260 3.486403 3.433699 2.949498 2.480568 21 O 3.790185 2.480565 2.949489 3.433690 3.486399 22 H 1.104448 2.183453 2.752682 3.267741 3.284648 23 H 2.189732 3.284644 3.267735 2.752677 2.183453 6 7 8 9 10 6 C 0.000000 7 H 2.195603 0.000000 8 H 3.516356 2.560054 0.000000 9 H 3.858215 4.226599 2.457227 0.000000 10 H 3.291690 4.895801 4.319045 2.619163 0.000000 11 H 2.217059 4.216754 4.816876 4.319044 2.457226 12 H 1.102743 2.330795 4.216757 4.895801 4.226598 13 C 4.518477 5.003938 3.877118 3.717808 3.717804 14 C 2.482301 3.321862 3.513762 3.886937 3.320522 15 C 2.927858 2.720633 2.199682 3.320521 3.886936 16 H 4.647127 5.326736 3.914883 3.078751 3.078743 17 H 2.795505 3.518443 4.280812 4.951053 4.248539 18 H 3.410421 2.574531 2.537639 4.248538 4.951053 19 H 5.515553 5.892775 4.751740 4.710387 4.710385 20 O 3.790187 4.695602 4.331529 4.236886 3.451985 21 O 4.234260 4.083891 2.768255 3.451975 4.236876 22 H 2.189732 1.764846 2.529177 3.309675 4.124162 23 H 1.104449 2.915959 4.187118 4.124154 3.309669 11 12 13 14 15 11 H 0.000000 12 H 2.560054 0.000000 13 C 3.877111 5.003942 0.000000 14 C 2.199681 2.720636 2.345846 0.000000 15 C 3.513762 3.321871 2.345847 1.558670 0.000000 16 H 3.914870 5.326736 1.099122 2.886766 2.886768 17 H 2.537639 2.574530 3.132982 1.106123 2.251569 18 H 4.280815 3.518459 3.132979 2.251569 1.106123 19 H 4.751735 5.892780 1.098286 3.180258 3.180257 20 O 2.768254 4.083893 1.439845 1.443963 2.382533 21 O 4.331524 4.695610 1.439846 2.382534 1.443963 22 H 4.187122 2.915956 5.361487 3.941873 3.454731 23 H 2.529179 1.764846 5.361483 3.454731 3.941874 16 17 18 19 20 16 H 0.000000 17 H 3.848134 0.000000 18 H 3.848134 2.467523 0.000000 19 H 1.863951 3.730617 3.730612 0.000000 20 O 2.085649 2.018980 3.124396 2.054073 0.000000 21 O 2.085648 3.124402 2.018981 2.054074 2.304168 22 H 5.320543 4.479535 3.789733 6.395292 5.178086 23 H 5.320535 3.789731 4.479543 6.395290 4.635298 21 22 23 21 O 0.000000 22 H 4.635296 0.000000 23 H 5.178081 2.311713 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040292 -0.773258 -0.536331 2 6 0 -0.723917 -1.302376 0.098958 3 6 0 -0.600278 -0.670692 1.469699 4 6 0 -0.600277 0.670681 1.469704 5 6 0 -0.723913 1.302375 0.098968 6 6 0 -2.040291 0.773266 -0.536322 7 1 0 -2.156615 -1.165388 -1.560413 8 1 0 -0.706935 -2.408439 0.144618 9 1 0 -0.522089 -1.309591 2.334670 10 1 0 -0.522086 1.309573 2.334680 11 1 0 -0.706927 2.408438 0.144636 12 1 0 -2.156619 1.165407 -1.560400 13 6 0 2.325428 0.000000 0.334992 14 6 0 0.427677 0.779337 -0.802623 15 6 0 0.427677 -0.779334 -0.802627 16 1 0 2.107124 0.000001 1.412216 17 1 0 0.404790 1.233765 -1.810829 18 1 0 0.404796 -1.233757 -1.810835 19 1 0 3.388310 -0.000002 0.058379 20 8 0 1.722417 1.152084 -0.283260 21 8 0 1.722413 -1.152084 -0.283256 22 1 0 -2.901635 -1.155856 0.039442 23 1 0 -2.901632 1.155857 0.039459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270334 1.1691590 1.0616844 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 388.0301837326 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product of IRC PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000196 -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) = -0.114057248267 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 -0.000003248 0.000011889 0.000010966 2 6 0.000032978 0.000005408 -0.000013835 3 6 0.000021645 -0.000006176 0.000026124 4 6 0.000021225 0.000006341 0.000026169 5 6 0.000033234 -0.000005440 -0.000013954 6 6 -0.000003185 -0.000012017 0.000010994 7 1 -0.000002602 -0.000000404 0.000000900 8 1 0.000001836 0.000002460 -0.000003135 9 1 0.000001068 -0.000000711 -0.000000049 10 1 0.000001115 0.000000678 -0.000000002 11 1 0.000001912 -0.000002477 -0.000003198 12 1 -0.000002704 0.000000446 0.000001008 13 6 -0.000124543 0.000000079 0.000096520 14 6 0.000057686 -0.000038068 -0.000062292 15 6 0.000057920 0.000038108 -0.000062234 16 1 -0.000033603 -0.000000064 -0.000032011 17 1 -0.000000290 0.000013494 0.000025058 18 1 -0.000000265 -0.000013487 0.000025205 19 1 0.000028984 0.000000034 0.000039290 20 8 -0.000047971 -0.000051168 -0.000036829 21 8 -0.000048275 0.000051113 -0.000037076 22 1 0.000003563 0.000001844 0.000001215 23 1 0.000003520 -0.000001880 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124543 RMS 0.000031060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108926 RMS 0.000020946 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= -1.03D-06 DEPred=-1.20D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-03 DXNew= 5.0454D-01 2.1069D-02 Trust test= 8.59D-01 RLast= 7.02D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01288 0.01623 Eigenvalues --- 0.01902 0.01919 0.02760 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04538 0.04905 0.04909 Eigenvalues --- 0.04916 0.05058 0.05633 0.06869 0.07318 Eigenvalues --- 0.07634 0.07799 0.07843 0.07857 0.08447 Eigenvalues --- 0.08527 0.08804 0.09471 0.10126 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21449 0.23580 0.24175 Eigenvalues --- 0.25528 0.25734 0.27003 0.27402 0.28075 Eigenvalues --- 0.29359 0.30774 0.32905 0.32906 0.33014 Eigenvalues --- 0.33137 0.33195 0.33202 0.33380 0.33380 Eigenvalues --- 0.33758 0.35835 0.36214 0.36214 0.36360 Eigenvalues --- 0.38971 0.45374 0.50999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18518315D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87516 0.12484 Iteration 1 RMS(Cart)= 0.00022415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93754 -0.00001 0.00001 -0.00003 -0.00003 2.93751 R2 2.92251 0.00001 0.00001 0.00004 0.00005 2.92255 R3 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R4 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R5 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R6 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R7 2.93522 0.00005 0.00001 0.00016 0.00016 2.93539 R8 2.53483 0.00001 0.00000 0.00001 0.00000 2.53483 R9 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R10 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R11 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.93754 -0.00001 0.00001 -0.00003 -0.00003 2.93751 R13 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R14 2.93522 0.00005 0.00001 0.00016 0.00016 2.93539 R15 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R16 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R17 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R18 2.07546 -0.00004 0.00015 -0.00033 -0.00018 2.07527 R19 2.72091 0.00008 0.00010 0.00004 0.00014 2.72105 R20 2.72091 0.00008 0.00010 0.00004 0.00014 2.72105 R21 2.94546 0.00004 -0.00001 0.00009 0.00008 2.94554 R22 2.09027 -0.00003 0.00000 -0.00008 -0.00008 2.09019 R23 2.72869 0.00011 0.00001 0.00021 0.00023 2.72892 R24 2.09027 -0.00003 0.00000 -0.00008 -0.00008 2.09019 R25 2.72869 0.00011 0.00001 0.00022 0.00023 2.72892 A1 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A2 1.92604 0.00000 0.00000 -0.00002 -0.00003 1.92602 A3 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A4 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A5 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A6 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A7 1.87243 -0.00002 0.00000 -0.00013 -0.00012 1.87231 A8 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A9 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A10 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A11 1.90118 0.00002 0.00004 0.00011 0.00015 1.90133 A12 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A13 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A14 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A15 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A16 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A17 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A18 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A19 1.87243 -0.00002 0.00000 -0.00013 -0.00012 1.87231 A20 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A21 1.90118 0.00002 0.00004 0.00011 0.00015 1.90133 A22 1.94970 0.00000 0.00000 -0.00003 -0.00003 1.94966 A23 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A24 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A25 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A26 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A27 1.92454 0.00000 0.00000 0.00001 0.00002 1.92456 A28 1.92604 0.00000 0.00000 -0.00002 -0.00003 1.92602 A29 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A30 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A31 2.02534 -0.00003 -0.00001 -0.00020 -0.00021 2.02514 A32 1.91522 0.00002 0.00000 0.00008 0.00007 1.91529 A33 1.91521 0.00002 0.00000 0.00008 0.00007 1.91529 A34 1.87251 0.00002 0.00002 0.00009 0.00011 1.87262 A35 1.87251 0.00002 0.00002 0.00009 0.00011 1.87262 A36 1.85507 -0.00006 -0.00002 -0.00014 -0.00016 1.85491 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95561 -0.00001 -0.00005 -0.00001 -0.00005 1.95556 A39 1.94882 0.00003 0.00010 0.00015 0.00025 1.94907 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99409 A41 1.83190 -0.00001 0.00002 -0.00007 -0.00004 1.83185 A42 1.81351 -0.00001 -0.00005 0.00000 -0.00004 1.81347 A43 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95561 -0.00001 -0.00005 -0.00001 -0.00005 1.95556 A45 1.94882 0.00003 0.00010 0.00015 0.00025 1.94906 A46 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99409 A47 1.83190 -0.00001 0.00002 -0.00007 -0.00004 1.83185 A48 1.81351 -0.00001 -0.00005 0.00000 -0.00004 1.81347 A49 1.90013 0.00004 0.00004 0.00006 0.00010 1.90023 A50 1.90013 0.00004 0.00004 0.00006 0.00010 1.90023 D1 0.95546 0.00001 0.00000 0.00009 0.00009 0.95555 D2 3.10878 0.00000 0.00000 0.00000 0.00001 3.10878 D3 -1.07408 -0.00001 -0.00003 0.00000 -0.00003 -1.07410 D4 3.09392 0.00001 -0.00001 0.00007 0.00006 3.09398 D5 -1.03595 0.00000 -0.00001 -0.00002 -0.00002 -1.03597 D6 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06433 D7 -1.15811 0.00001 -0.00001 0.00007 0.00006 -1.15804 D8 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D9 3.09554 -0.00001 -0.00003 -0.00002 -0.00005 3.09549 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13354 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D12 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D13 -2.13353 0.00000 0.00001 0.00003 0.00004 -2.13350 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D16 2.10272 0.00000 0.00001 0.00002 0.00003 2.10274 D17 -2.04693 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00625 -0.00001 0.00000 -0.00010 -0.00010 -1.00635 D20 2.13552 -0.00001 0.00000 -0.00010 -0.00011 2.13541 D21 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D22 -0.01232 0.00000 -0.00001 0.00002 0.00001 -0.01231 D23 0.98950 0.00000 -0.00003 -0.00004 -0.00007 0.98943 D24 -2.15191 0.00000 -0.00004 -0.00005 -0.00008 -2.15199 D25 1.07151 0.00000 0.00003 -0.00002 0.00001 1.07152 D26 -1.16240 0.00000 0.00009 0.00007 0.00016 -1.16224 D27 3.09457 0.00000 0.00011 -0.00003 0.00008 3.09465 D28 -0.93852 0.00001 0.00003 0.00005 0.00008 -0.93844 D29 3.11076 0.00001 0.00009 0.00013 0.00022 3.11098 D30 1.08454 0.00001 0.00012 0.00004 0.00015 1.08469 D31 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D32 0.95244 0.00000 0.00006 0.00005 0.00011 0.95255 D33 -1.07378 0.00000 0.00009 -0.00005 0.00004 -1.07374 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14141 D36 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00626 0.00001 0.00000 0.00009 0.00009 1.00635 D39 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D40 -0.98950 0.00000 0.00003 0.00004 0.00007 -0.98943 D41 -2.13552 0.00001 0.00001 0.00010 0.00011 -2.13541 D42 0.01232 0.00000 0.00001 -0.00002 -0.00001 0.01231 D43 2.15191 0.00000 0.00004 0.00005 0.00008 2.15199 D44 -0.95547 -0.00001 0.00000 -0.00009 -0.00009 -0.95555 D45 -3.09393 -0.00001 0.00001 -0.00007 -0.00006 -3.09399 D46 1.15810 -0.00001 0.00001 -0.00007 -0.00006 1.15804 D47 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D48 1.03594 0.00000 0.00000 0.00002 0.00003 1.03597 D49 -0.99522 0.00000 0.00000 0.00002 0.00003 -0.99519 D50 1.07407 0.00001 0.00002 0.00000 0.00003 1.07410 D51 -1.06439 0.00001 0.00003 0.00003 0.00006 -1.06433 D52 -3.09555 0.00001 0.00003 0.00003 0.00006 -3.09549 D53 0.93851 -0.00001 -0.00003 -0.00005 -0.00007 0.93844 D54 -3.11076 -0.00001 -0.00009 -0.00013 -0.00022 -3.11098 D55 -1.08455 -0.00001 -0.00012 -0.00003 -0.00015 -1.08470 D56 -1.07152 0.00000 -0.00003 0.00002 -0.00001 -1.07152 D57 1.16240 0.00000 -0.00009 -0.00006 -0.00015 1.16224 D58 -3.09457 0.00000 -0.00012 0.00003 -0.00008 -3.09465 D59 3.09683 0.00000 0.00000 0.00004 0.00004 3.09687 D60 -0.95244 0.00000 -0.00007 -0.00004 -0.00011 -0.95255 D61 1.07377 0.00000 -0.00009 0.00005 -0.00004 1.07373 D62 -1.64409 0.00000 -0.00022 0.00026 0.00004 -1.64405 D63 2.42461 0.00000 -0.00022 0.00040 0.00018 2.42478 D64 0.42569 -0.00001 -0.00024 0.00032 0.00008 0.42576 D65 1.64409 0.00000 0.00022 -0.00027 -0.00005 1.64405 D66 -2.42460 0.00000 0.00022 -0.00040 -0.00018 -2.42478 D67 -0.42568 0.00001 0.00024 -0.00032 -0.00008 -0.42576 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21234 -0.00001 -0.00008 -0.00007 -0.00015 2.21219 D70 -2.09587 -0.00003 -0.00013 -0.00013 -0.00025 -2.09613 D71 -2.21233 0.00001 0.00008 0.00006 0.00014 -2.21219 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97498 -0.00002 -0.00005 -0.00006 -0.00011 1.97487 D74 2.09588 0.00003 0.00013 0.00012 0.00025 2.09613 D75 -1.97497 0.00002 0.00005 0.00005 0.00011 -1.97486 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81348 0.00000 0.00020 -0.00020 0.00000 1.81347 D78 -0.25928 0.00000 0.00013 -0.00020 -0.00007 -0.25935 D79 -2.35857 0.00000 0.00017 -0.00013 0.00004 -2.35853 D80 -1.81349 0.00000 -0.00020 0.00021 0.00001 -1.81348 D81 0.25926 0.00000 -0.00014 0.00021 0.00008 0.25934 D82 2.35856 0.00000 -0.00017 0.00014 -0.00004 2.35853 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.106333D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5533 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.3414 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5143 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5533 -DE/DX = 0.0001 ! ! R15 R(6,12) 1.1027 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1044 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0991 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4398 -DE/DX = 0.0001 ! ! R20 R(13,21) 1.4398 -DE/DX = 0.0001 ! ! R21 R(14,15) 1.5587 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1061 -DE/DX = 0.0 ! ! R23 R(14,20) 1.444 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R25 R(15,21) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.9001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.3541 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.236 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8302 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.268 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.1817 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2824 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.7093 -DE/DX = 0.0 ! ! A9 A(1,2,15) 106.0219 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.2189 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.9297 -DE/DX = 0.0 ! ! A12 A(8,2,15) 110.4249 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.654 -DE/DX = 0.0 ! ! A14 A(2,3,9) 119.0067 -DE/DX = 0.0 ! ! A15 A(4,3,9) 126.3393 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.6539 -DE/DX = 0.0 ! ! A17 A(3,4,10) 126.3393 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.0067 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.2823 -DE/DX = 0.0 ! ! A20 A(4,5,11) 112.2189 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.9298 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.7093 -DE/DX = 0.0 ! ! A23 A(6,5,14) 106.0219 -DE/DX = 0.0 ! ! A24 A(11,5,14) 110.4249 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.8303 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.268 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.3541 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.236 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.1817 -DE/DX = 0.0 ! ! A31 A(16,13,19) 116.0437 -DE/DX = 0.0 ! ! A32 A(16,13,20) 109.7338 -DE/DX = 0.0 ! ! A33 A(16,13,21) 109.7337 -DE/DX = 0.0 ! ! A34 A(19,13,20) 107.287 -DE/DX = 0.0 ! ! A35 A(19,13,21) 107.2871 -DE/DX = 0.0 ! ! A36 A(20,13,21) 106.2877 -DE/DX = -0.0001 ! ! A37 A(5,14,15) 109.6783 -DE/DX = 0.0 ! ! A38 A(5,14,17) 112.0483 -DE/DX = 0.0 ! ! A39 A(5,14,20) 111.6591 -DE/DX = 0.0 ! ! A40 A(15,14,17) 114.2569 -DE/DX = 0.0 ! ! A41 A(15,14,20) 104.9599 -DE/DX = 0.0 ! ! A42 A(17,14,20) 103.9066 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.6783 -DE/DX = 0.0 ! ! A44 A(2,15,18) 112.0483 -DE/DX = 0.0 ! ! A45 A(2,15,21) 111.6589 -DE/DX = 0.0 ! ! A46 A(14,15,18) 114.2568 -DE/DX = 0.0 ! ! A47 A(14,15,21) 104.9599 -DE/DX = 0.0 ! ! A48 A(18,15,21) 103.9067 -DE/DX = 0.0 ! ! A49 A(13,20,14) 108.8695 -DE/DX = 0.0 ! ! A50 A(13,21,15) 108.8695 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7439 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.12 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.5401 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 177.2686 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.3554 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 60.9846 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.3546 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 57.0214 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 177.3614 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 122.2429 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.4763 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -122.2424 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 117.2811 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.4767 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -117.2806 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.6541 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 122.3563 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 179.2837 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.7059 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 56.6944 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -123.2953 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 61.3931 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -66.6007 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 177.3057 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -53.773 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 178.2332 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 62.1396 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -177.4355 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 54.5707 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -61.5229 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -179.9887 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.9887 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.6542 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.2836 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -56.6942 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -122.3562 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.7059 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 123.2953 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7442 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -177.269 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.3542 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.1202 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.3551 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -57.0218 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 61.5398 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -60.9849 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -177.3617 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 53.7727 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -178.2336 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -62.14 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -61.3933 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 66.6004 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -177.306 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 177.4352 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -54.571 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 61.5226 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -94.1993 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 138.9197 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) 24.39 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 94.1996 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -138.9193 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) -24.3897 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.0002 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 126.7576 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -120.0846 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -126.757 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) 0.0003 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 113.1582 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 120.0852 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -113.1575 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0004 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 103.9045 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) -14.8555 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -135.1363 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -103.9051 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) 14.8548 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 135.1357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078427 0.773220 -0.547941 2 6 0 0.765077 1.302371 0.093549 3 6 0 0.647917 0.670734 1.464880 4 6 0 0.647903 -0.670639 1.464930 5 6 0 0.765049 -1.302380 0.093645 6 6 0 2.078412 -0.773303 -0.547881 7 1 0 2.189909 1.165316 -1.572575 8 1 0 0.748321 2.408436 0.139252 9 1 0 0.573825 1.309662 2.330191 10 1 0 0.573798 -1.309501 2.330287 11 1 0 0.748269 -2.408440 0.139430 12 1 0 2.189892 -1.165480 -1.572484 13 6 0 -2.283130 0.000032 0.344046 14 6 0 -0.390788 -0.779360 -0.802506 15 6 0 -0.390774 0.779310 -0.802561 16 1 0 -2.059733 0.000064 1.420226 17 1 0 -0.372674 -1.233822 -1.810794 18 1 0 -0.372657 1.233700 -1.810881 19 1 0 -3.347308 0.000034 0.072463 20 8 0 -1.683060 -1.152078 -0.277013 21 8 0 -1.683035 1.152090 -0.277085 22 1 0 2.942487 1.155829 0.023739 23 1 0 2.942463 -1.155884 0.023832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554477 0.000000 3 C 2.471500 1.514345 0.000000 4 C 2.860555 2.405657 1.341373 0.000000 5 C 2.538643 2.604751 2.405656 1.514345 0.000000 6 C 1.546524 2.538643 2.860554 2.471498 1.554477 7 H 1.102743 2.196565 3.442163 3.869747 3.300914 8 H 2.217058 1.107135 2.187917 3.353834 3.711133 9 H 3.291692 2.244815 1.078184 2.162349 3.444047 10 H 3.858217 3.444047 2.162349 1.078184 2.244815 11 H 3.516357 3.711133 3.353834 2.187916 1.107135 12 H 2.195603 3.300917 3.869748 3.442162 2.196567 13 C 4.518478 3.324215 3.208917 3.208915 3.324210 14 C 2.927855 2.544119 2.884913 2.496391 1.553253 15 C 2.482302 1.553254 2.496389 2.884912 2.544120 16 H 4.647130 3.381660 2.789831 2.789827 3.381652 17 H 3.410413 3.369462 3.924153 3.476941 2.219460 18 H 2.795509 2.219461 3.476940 3.924154 3.369465 19 H 5.515553 4.313727 4.283747 4.283746 4.313724 20 O 4.234260 3.486403 3.433699 2.949498 2.480568 21 O 3.790185 2.480565 2.949489 3.433690 3.486399 22 H 1.104448 2.183453 2.752682 3.267741 3.284648 23 H 2.189732 3.284644 3.267735 2.752677 2.183453 6 7 8 9 10 6 C 0.000000 7 H 2.195603 0.000000 8 H 3.516356 2.560054 0.000000 9 H 3.858215 4.226599 2.457227 0.000000 10 H 3.291690 4.895801 4.319045 2.619163 0.000000 11 H 2.217059 4.216754 4.816876 4.319044 2.457226 12 H 1.102743 2.330795 4.216757 4.895801 4.226598 13 C 4.518477 5.003938 3.877118 3.717808 3.717804 14 C 2.482301 3.321862 3.513762 3.886937 3.320522 15 C 2.927858 2.720633 2.199682 3.320521 3.886936 16 H 4.647127 5.326736 3.914883 3.078751 3.078743 17 H 2.795505 3.518443 4.280812 4.951053 4.248539 18 H 3.410421 2.574531 2.537639 4.248538 4.951053 19 H 5.515553 5.892775 4.751740 4.710387 4.710385 20 O 3.790187 4.695602 4.331529 4.236886 3.451985 21 O 4.234260 4.083891 2.768255 3.451975 4.236876 22 H 2.189732 1.764846 2.529177 3.309675 4.124162 23 H 1.104449 2.915959 4.187118 4.124154 3.309669 11 12 13 14 15 11 H 0.000000 12 H 2.560054 0.000000 13 C 3.877111 5.003942 0.000000 14 C 2.199681 2.720636 2.345846 0.000000 15 C 3.513762 3.321871 2.345847 1.558670 0.000000 16 H 3.914870 5.326736 1.099122 2.886766 2.886768 17 H 2.537639 2.574530 3.132981 1.106123 2.251569 18 H 4.280815 3.518459 3.132979 2.251569 1.106123 19 H 4.751735 5.892780 1.098286 3.180258 3.180257 20 O 2.768254 4.083893 1.439845 1.443963 2.382533 21 O 4.331524 4.695610 1.439846 2.382534 1.443963 22 H 4.187122 2.915956 5.361487 3.941873 3.454731 23 H 2.529179 1.764846 5.361483 3.454731 3.941874 16 17 18 19 20 16 H 0.000000 17 H 3.848134 0.000000 18 H 3.848134 2.467523 0.000000 19 H 1.863951 3.730617 3.730612 0.000000 20 O 2.085649 2.018980 3.124396 2.054073 0.000000 21 O 2.085648 3.124402 2.018981 2.054074 2.304168 22 H 5.320543 4.479535 3.789733 6.395292 5.178086 23 H 5.320535 3.789731 4.479543 6.395290 4.635298 21 22 23 21 O 0.000000 22 H 4.635296 0.000000 23 H 5.178081 2.311713 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040292 -0.773258 -0.536331 2 6 0 -0.723917 -1.302376 0.098958 3 6 0 -0.600278 -0.670692 1.469699 4 6 0 -0.600277 0.670681 1.469704 5 6 0 -0.723913 1.302375 0.098968 6 6 0 -2.040291 0.773266 -0.536322 7 1 0 -2.156615 -1.165388 -1.560413 8 1 0 -0.706935 -2.408439 0.144618 9 1 0 -0.522089 -1.309591 2.334670 10 1 0 -0.522086 1.309573 2.334680 11 1 0 -0.706927 2.408438 0.144636 12 1 0 -2.156619 1.165407 -1.560400 13 6 0 2.325428 0.000000 0.334992 14 6 0 0.427677 0.779337 -0.802623 15 6 0 0.427677 -0.779334 -0.802627 16 1 0 2.107124 0.000001 1.412216 17 1 0 0.404790 1.233765 -1.810829 18 1 0 0.404796 -1.233757 -1.810835 19 1 0 3.388310 -0.000002 0.058379 20 8 0 1.722417 1.152084 -0.283260 21 8 0 1.722413 -1.152084 -0.283256 22 1 0 -2.901635 -1.155856 0.039442 23 1 0 -2.901632 1.155857 0.039459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270334 1.1691590 1.0616844 ********************************************************************** 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 -0.53876 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38067 -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 4.271150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159112 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271150 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867849 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.773302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899161 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899161 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884020 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862665 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862665 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865800 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483814 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858618 Mulliken charges: 1 1 C -0.271150 2 C -0.122506 3 C -0.159111 4 C -0.159112 5 C -0.122506 6 C -0.271150 7 H 0.132151 8 H 0.141029 9 H 0.145406 10 H 0.145406 11 H 0.141029 12 H 0.132151 13 C 0.226698 14 C 0.100839 15 C 0.100839 16 H 0.115980 17 H 0.137335 18 H 0.137335 19 H 0.134200 20 O -0.483814 21 O -0.483814 22 H 0.141382 23 H 0.141382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002382 2 C 0.018524 3 C -0.013705 4 C -0.013706 5 C 0.018523 6 C 0.002382 13 C 0.476879 14 C 0.238174 15 C 0.238174 20 O -0.483814 21 O -0.483814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2760 Y= 0.0000 Z= -0.0415 Tot= 2.2764 N-N= 3.880301837326D+02 E-N=-6.996573351128D+02 KE=-3.767655426889D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.0784270137,0.7732204864,-0.5479407662|C,0.765076 5572,1.3023711721,0.0935490428|C,0.6479165427,0.6707336997,1.464880335 2|C,0.647903097,-0.670638915,1.4649297548|C,0.7650492266,-1.3023795084 ,0.0936451127|C,2.0784123114,-0.7733033484,-0.5478812183|H,2.189908792 6,1.165315504,-1.5725747229|H,0.7483205929,2.4084358263,0.1392522326|H ,0.5738248243,1.3096616901,2.3301905287|H,0.5737976659,-1.3095014961,2 .3302869403|H,0.7482690183,-2.408440394,0.1394300477|H,2.1898918269,-1 .1654798425,-1.5724843707|C,-2.2831304381,0.0000316031,0.3440457353|C, -0.3907878938,-0.7793601477,-0.8025064218|C,-0.3907738469,0.7793101793 ,-0.8025613416|H,-2.0597331769,0.0000642669,1.4202256599|H,-0.37267385 35,-1.2338222673,-1.810793777|H,-0.3726567491,1.2337004207,-1.81088119 14|H,-3.3473083424,0.0000338876,0.0724627071|O,-1.6830600426,-1.152077 9393,-0.27701275|O,-1.6830351419,1.1520896764,-0.2770850278|H,2.942487 1156,1.1558289724,0.0237386519|H,2.9424629001,-1.1558835366,0.02383183 89||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RMSD=3.672e-009|R MSF=3.106e-005|Dipole=0.8953744,-0.0000116,-0.0205631|PG=C01 [X(C9H12O 2)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:47:56 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product of IRC PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0784270137,0.7732204864,-0.5479407662 C,0,0.7650765572,1.3023711721,0.0935490428 C,0,0.6479165427,0.6707336997,1.4648803352 C,0,0.647903097,-0.670638915,1.4649297548 C,0,0.7650492266,-1.3023795084,0.0936451127 C,0,2.0784123114,-0.7733033484,-0.5478812183 H,0,2.1899087926,1.165315504,-1.5725747229 H,0,0.7483205929,2.4084358263,0.1392522326 H,0,0.5738248243,1.3096616901,2.3301905287 H,0,0.5737976659,-1.3095014961,2.3302869403 H,0,0.7482690183,-2.408440394,0.1394300477 H,0,2.1898918269,-1.1654798425,-1.5724843707 C,0,-2.2831304381,0.0000316031,0.3440457353 C,0,-0.3907878938,-0.7793601477,-0.8025064218 C,0,-0.3907738469,0.7793101793,-0.8025613416 H,0,-2.0597331769,0.0000642669,1.4202256599 H,0,-0.3726738535,-1.2338222673,-1.810793777 H,0,-0.3726567491,1.2337004207,-1.8108811914 H,0,-3.3473083424,0.0000338876,0.0724627071 O,0,-1.6830600426,-1.1520779393,-0.27701275 O,0,-1.6830351419,1.1520896764,-0.2770850278 H,0,2.9424871156,1.1558289724,0.0237386519 H,0,2.9424629001,-1.1558835366,0.0238318389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1027 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5533 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5143 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.5533 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1027 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1044 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4398 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4398 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.444 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.9001 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.3541 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.236 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8302 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 110.268 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.1817 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.2824 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 111.7093 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 106.0219 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 112.2189 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.9297 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 110.4249 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.654 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 119.0067 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 126.3393 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.6539 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 126.3393 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 119.0067 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.2823 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 112.2189 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.9298 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.7093 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 106.0219 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 110.4249 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.9 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.8303 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 110.268 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.3541 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 109.236 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 106.1817 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 116.0437 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 109.7338 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 109.7337 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 107.287 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 107.2871 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 106.2877 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 109.6783 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 112.0483 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 111.6591 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 114.2569 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 104.9599 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 103.9066 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 109.6783 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 112.0483 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 111.6589 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 114.2568 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 104.9599 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 103.9067 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 108.8695 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 108.8695 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.7439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.12 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -61.5401 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 177.2686 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -59.3554 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 60.9846 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -66.3546 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 57.0214 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 177.3614 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 122.2429 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -120.4763 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -122.2424 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 117.2811 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 120.4767 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -117.2806 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.6541 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 122.3563 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 179.2837 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.7059 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 56.6944 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -123.2953 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 61.3931 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -66.6007 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) 177.3057 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -53.773 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) 178.2332 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) 62.1396 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -177.4355 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) 54.5707 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) -61.5229 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -179.9887 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 179.9887 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.6542 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -179.2836 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -56.6942 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -122.3562 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 0.7059 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 123.2953 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7442 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -177.269 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 66.3542 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -178.1202 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.3551 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -57.0218 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 61.5398 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -60.9849 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -177.3617 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 53.7727 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) -178.2336 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) -62.14 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -61.3933 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 66.6004 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) -177.306 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 177.4352 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) -54.571 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) 61.5226 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -94.1993 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 138.9197 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) 24.39 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 94.1996 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -138.9193 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) -24.3897 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) 126.7576 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) -120.0846 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) -126.757 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) 113.1582 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) 120.0852 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) -113.1575 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) 0.0004 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) 103.9045 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) -14.8555 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) -135.1363 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) -103.9051 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) 14.8548 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) 135.1357 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 2.078427 0.773220 -0.547941 2 6 0 0.765077 1.302371 0.093549 3 6 0 0.647917 0.670734 1.464880 4 6 0 0.647903 -0.670639 1.464930 5 6 0 0.765049 -1.302380 0.093645 6 6 0 2.078412 -0.773303 -0.547881 7 1 0 2.189909 1.165316 -1.572575 8 1 0 0.748321 2.408436 0.139252 9 1 0 0.573825 1.309662 2.330191 10 1 0 0.573798 -1.309501 2.330287 11 1 0 0.748269 -2.408440 0.139430 12 1 0 2.189892 -1.165480 -1.572484 13 6 0 -2.283130 0.000032 0.344046 14 6 0 -0.390788 -0.779360 -0.802506 15 6 0 -0.390774 0.779310 -0.802561 16 1 0 -2.059733 0.000064 1.420226 17 1 0 -0.372674 -1.233822 -1.810794 18 1 0 -0.372657 1.233700 -1.810881 19 1 0 -3.347308 0.000034 0.072463 20 8 0 -1.683060 -1.152078 -0.277013 21 8 0 -1.683035 1.152090 -0.277085 22 1 0 2.942487 1.155829 0.023739 23 1 0 2.942463 -1.155884 0.023832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554477 0.000000 3 C 2.471500 1.514345 0.000000 4 C 2.860555 2.405657 1.341373 0.000000 5 C 2.538643 2.604751 2.405656 1.514345 0.000000 6 C 1.546524 2.538643 2.860554 2.471498 1.554477 7 H 1.102743 2.196565 3.442163 3.869747 3.300914 8 H 2.217058 1.107135 2.187917 3.353834 3.711133 9 H 3.291692 2.244815 1.078184 2.162349 3.444047 10 H 3.858217 3.444047 2.162349 1.078184 2.244815 11 H 3.516357 3.711133 3.353834 2.187916 1.107135 12 H 2.195603 3.300917 3.869748 3.442162 2.196567 13 C 4.518478 3.324215 3.208917 3.208915 3.324210 14 C 2.927855 2.544119 2.884913 2.496391 1.553253 15 C 2.482302 1.553254 2.496389 2.884912 2.544120 16 H 4.647130 3.381660 2.789831 2.789827 3.381652 17 H 3.410413 3.369462 3.924153 3.476941 2.219460 18 H 2.795509 2.219461 3.476940 3.924154 3.369465 19 H 5.515553 4.313727 4.283747 4.283746 4.313724 20 O 4.234260 3.486403 3.433699 2.949498 2.480568 21 O 3.790185 2.480565 2.949489 3.433690 3.486399 22 H 1.104448 2.183453 2.752682 3.267741 3.284648 23 H 2.189732 3.284644 3.267735 2.752677 2.183453 6 7 8 9 10 6 C 0.000000 7 H 2.195603 0.000000 8 H 3.516356 2.560054 0.000000 9 H 3.858215 4.226599 2.457227 0.000000 10 H 3.291690 4.895801 4.319045 2.619163 0.000000 11 H 2.217059 4.216754 4.816876 4.319044 2.457226 12 H 1.102743 2.330795 4.216757 4.895801 4.226598 13 C 4.518477 5.003938 3.877118 3.717808 3.717804 14 C 2.482301 3.321862 3.513762 3.886937 3.320522 15 C 2.927858 2.720633 2.199682 3.320521 3.886936 16 H 4.647127 5.326736 3.914883 3.078751 3.078743 17 H 2.795505 3.518443 4.280812 4.951053 4.248539 18 H 3.410421 2.574531 2.537639 4.248538 4.951053 19 H 5.515553 5.892775 4.751740 4.710387 4.710385 20 O 3.790187 4.695602 4.331529 4.236886 3.451985 21 O 4.234260 4.083891 2.768255 3.451975 4.236876 22 H 2.189732 1.764846 2.529177 3.309675 4.124162 23 H 1.104449 2.915959 4.187118 4.124154 3.309669 11 12 13 14 15 11 H 0.000000 12 H 2.560054 0.000000 13 C 3.877111 5.003942 0.000000 14 C 2.199681 2.720636 2.345846 0.000000 15 C 3.513762 3.321871 2.345847 1.558670 0.000000 16 H 3.914870 5.326736 1.099122 2.886766 2.886768 17 H 2.537639 2.574530 3.132981 1.106123 2.251569 18 H 4.280815 3.518459 3.132979 2.251569 1.106123 19 H 4.751735 5.892780 1.098286 3.180258 3.180257 20 O 2.768254 4.083893 1.439845 1.443963 2.382533 21 O 4.331524 4.695610 1.439846 2.382534 1.443963 22 H 4.187122 2.915956 5.361487 3.941873 3.454731 23 H 2.529179 1.764846 5.361483 3.454731 3.941874 16 17 18 19 20 16 H 0.000000 17 H 3.848134 0.000000 18 H 3.848134 2.467523 0.000000 19 H 1.863951 3.730617 3.730612 0.000000 20 O 2.085649 2.018980 3.124396 2.054073 0.000000 21 O 2.085648 3.124402 2.018981 2.054074 2.304168 22 H 5.320543 4.479535 3.789733 6.395292 5.178086 23 H 5.320535 3.789731 4.479543 6.395290 4.635298 21 22 23 21 O 0.000000 22 H 4.635296 0.000000 23 H 5.178081 2.311713 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040292 -0.773258 -0.536331 2 6 0 -0.723917 -1.302376 0.098958 3 6 0 -0.600278 -0.670692 1.469699 4 6 0 -0.600277 0.670681 1.469704 5 6 0 -0.723913 1.302375 0.098968 6 6 0 -2.040291 0.773266 -0.536322 7 1 0 -2.156615 -1.165388 -1.560413 8 1 0 -0.706935 -2.408439 0.144618 9 1 0 -0.522089 -1.309591 2.334670 10 1 0 -0.522086 1.309573 2.334680 11 1 0 -0.706927 2.408438 0.144636 12 1 0 -2.156619 1.165407 -1.560400 13 6 0 2.325428 0.000000 0.334992 14 6 0 0.427677 0.779337 -0.802623 15 6 0 0.427677 -0.779334 -0.802627 16 1 0 2.107124 0.000001 1.412216 17 1 0 0.404790 1.233765 -1.810829 18 1 0 0.404796 -1.233757 -1.810835 19 1 0 3.388310 -0.000002 0.058379 20 8 0 1.722417 1.152084 -0.283260 21 8 0 1.722413 -1.152084 -0.283256 22 1 0 -2.901635 -1.155856 0.039442 23 1 0 -2.901632 1.155857 0.039459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270334 1.1691590 1.0616844 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 388.0301837326 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product of IRC PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057248268 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 -0.53876 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38067 -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 4.271150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159112 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271150 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867849 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.773302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899161 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899161 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884020 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862665 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862665 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865800 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483814 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858618 Mulliken charges: 1 1 C -0.271150 2 C -0.122506 3 C -0.159111 4 C -0.159112 5 C -0.122506 6 C -0.271150 7 H 0.132151 8 H 0.141029 9 H 0.145406 10 H 0.145406 11 H 0.141029 12 H 0.132151 13 C 0.226698 14 C 0.100839 15 C 0.100839 16 H 0.115980 17 H 0.137335 18 H 0.137335 19 H 0.134200 20 O -0.483814 21 O -0.483814 22 H 0.141382 23 H 0.141382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002382 2 C 0.018524 3 C -0.013705 4 C -0.013706 5 C 0.018523 6 C 0.002382 13 C 0.476879 14 C 0.238174 15 C 0.238174 20 O -0.483814 21 O -0.483814 APT charges: 1 1 C -0.278388 2 C -0.121297 3 C -0.180139 4 C -0.180141 5 C -0.121297 6 C -0.278388 7 H 0.128526 8 H 0.125638 9 H 0.162878 10 H 0.162878 11 H 0.125638 12 H 0.128526 13 C 0.472307 14 C 0.267559 15 C 0.267558 16 H 0.044688 17 H 0.093284 18 H 0.093284 19 H 0.108832 20 O -0.648270 21 O -0.648269 22 H 0.137285 23 H 0.137285 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012578 2 C 0.004341 3 C -0.017261 4 C -0.017263 5 C 0.004340 6 C -0.012577 13 C 0.625826 14 C 0.360843 15 C 0.360842 20 O -0.648270 21 O -0.648269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2760 Y= 0.0000 Z= -0.0415 Tot= 2.2764 N-N= 3.880301837326D+02 E-N=-6.996573351106D+02 KE=-3.767655426916D+01 Exact polarizability: 67.198 0.000 75.387 4.158 0.000 58.121 Approx polarizability: 46.580 0.000 61.816 5.057 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 --- -4.8371 -4.4235 -4.1312 -0.0031 0.0298 0.1346 Low frequencies --- 101.2288 184.9200 224.0596 Diagonal vibrational polarizability: 11.8203456 6.1676269 12.4250056 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 -- 101.2287 184.9200 224.0596 Red. masses -- 4.5767 2.5946 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3338 7.2558 0.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 2 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 3 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 4 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 5 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 6 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 7 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 8 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 9 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 10 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 11 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 12 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 13 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 14 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 15 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 16 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 17 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 18 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 19 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 20 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 21 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 22 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 23 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 4 5 6 A A A Frequencies -- 238.7228 317.5271 352.4782 Red. masses -- 4.0603 4.6109 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6634 0.7872 1.9238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 2 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 3 6 0.17 0.00 -0.11 0.05 0.06 -0.03 0.13 0.00 0.07 4 6 0.17 0.00 -0.11 -0.05 0.06 0.03 0.13 0.00 0.07 5 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 6 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 7 1 -0.17 0.00 0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 8 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 9 1 0.36 0.00 -0.13 0.12 0.04 -0.04 0.33 0.00 0.05 10 1 0.36 0.00 -0.13 -0.12 0.04 0.04 0.33 0.00 0.05 11 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 12 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 13 6 0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 14 6 0.00 0.00 -0.05 0.05 0.19 0.06 -0.08 0.01 0.03 15 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 16 1 0.43 0.00 0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 17 1 0.13 0.01 -0.04 0.03 0.31 0.11 -0.12 0.00 0.03 18 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 19 1 -0.02 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 20 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 21 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 22 1 -0.02 0.00 0.11 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 23 1 -0.02 0.00 0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 7 8 9 A A A Frequencies -- 375.9619 457.2750 527.7077 Red. masses -- 3.3033 4.1016 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3353 3.0810 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 0.03 0.00 2 6 0.08 0.03 -0.04 0.17 -0.02 0.01 -0.08 -0.06 0.13 3 6 0.23 0.02 -0.04 -0.07 0.00 0.03 0.13 -0.12 0.10 4 6 -0.23 0.02 0.04 -0.07 0.00 0.03 -0.13 -0.12 -0.10 5 6 -0.08 0.03 0.04 0.17 0.02 0.01 0.08 -0.06 -0.13 6 6 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 0.03 0.00 7 1 0.05 0.11 0.01 0.12 0.00 0.07 0.21 0.08 -0.05 8 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 -0.13 -0.06 0.05 9 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 -0.02 0.14 10 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 -0.02 -0.14 11 1 0.03 0.03 0.03 0.27 0.02 0.03 0.13 -0.06 -0.05 12 1 -0.05 0.11 -0.01 0.12 0.00 0.07 -0.21 0.08 0.05 13 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 0.02 0.00 14 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 0.11 0.02 -0.07 15 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 -0.11 0.02 0.07 16 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 17 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 0.23 -0.04 -0.10 18 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 -0.23 -0.04 0.10 19 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 -0.13 0.00 20 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 0.10 0.09 0.04 21 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 -0.10 0.09 -0.04 22 1 0.10 0.08 0.04 0.19 0.01 0.10 -0.12 0.03 -0.20 23 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 0.12 0.03 0.20 10 11 12 A A A Frequencies -- 589.2142 621.6415 689.9714 Red. masses -- 4.2536 6.6807 6.7983 Frc consts -- 0.8701 1.5211 1.9068 IR Inten -- 0.1713 2.2244 0.1011 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.13 0.08 -0.13 0.04 -0.07 -0.03 0.01 -0.01 2 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 3 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 4 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 5 6 -0.15 0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 6 6 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 -0.03 -0.01 -0.01 7 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 8 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 9 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 10 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 11 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 12 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 13 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 14 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 15 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 16 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 17 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 18 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 19 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 20 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.37 0.01 21 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.37 0.01 22 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 23 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 13 14 15 A A A Frequencies -- 753.8538 787.0396 834.8570 Red. masses -- 5.4746 1.2791 1.4771 Frc consts -- 1.8331 0.4668 0.6066 IR Inten -- 0.6049 21.4325 55.5867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 2 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 3 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 4 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 6 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 7 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 8 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 9 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 10 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 11 1 -0.04 0.11 0.15 0.00 0.01 -0.01 0.06 0.01 0.01 12 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 13 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 15 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 16 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 18 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 19 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 20 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 21 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 22 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 23 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 16 17 18 A A A Frequencies -- 893.6533 912.4607 924.7095 Red. masses -- 2.9565 2.4792 3.1962 Frc consts -- 1.3911 1.2161 1.6102 IR Inten -- 30.9380 17.2881 12.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.06 -0.03 2 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 3 6 0.02 -0.03 0.13 0.02 0.00 0.03 0.01 -0.09 0.08 4 6 -0.02 -0.03 -0.13 0.02 0.00 0.03 -0.01 -0.09 -0.08 5 6 0.03 0.03 -0.03 -0.07 0.10 0.07 -0.01 0.26 0.02 6 6 0.09 -0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.06 0.03 7 1 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 8 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 9 1 -0.07 0.12 0.24 -0.13 0.09 0.12 -0.01 -0.21 -0.03 10 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 11 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 12 1 -0.13 0.01 0.02 -0.08 0.15 0.05 0.08 -0.16 -0.02 13 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 14 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 15 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 16 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 17 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 18 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 19 1 0.00 0.32 0.00 0.05 0.00 0.06 0.00 -0.28 0.00 20 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 21 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 22 1 -0.25 0.04 -0.22 -0.08 0.21 0.03 0.12 -0.18 0.08 23 1 0.25 0.04 0.22 -0.08 -0.21 0.03 -0.12 -0.18 -0.08 19 20 21 A A A Frequencies -- 954.6674 965.7176 966.1965 Red. masses -- 1.5863 2.2656 1.8348 Frc consts -- 0.8518 1.2449 1.0092 IR Inten -- 5.6104 1.0113 0.4143 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.11 -0.14 -0.06 0.04 0.00 0.12 2 6 0.00 -0.02 -0.01 0.06 -0.08 0.04 -0.03 0.04 0.02 3 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.10 -0.01 -0.08 4 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.10 -0.01 0.08 5 6 0.00 -0.02 0.01 0.06 0.08 0.04 0.03 0.04 -0.02 6 6 -0.03 0.00 0.07 -0.11 0.14 -0.06 -0.04 0.00 -0.12 7 1 -0.26 0.03 -0.02 -0.07 -0.18 -0.02 0.41 -0.11 0.08 8 1 0.02 -0.01 0.01 0.54 -0.06 0.13 -0.01 0.03 0.00 9 1 0.57 0.10 0.07 0.06 0.09 0.09 0.33 -0.19 -0.24 10 1 -0.57 0.10 -0.07 0.06 -0.09 0.09 -0.33 -0.19 0.24 11 1 -0.02 -0.01 -0.01 0.54 0.06 0.13 0.01 0.03 0.00 12 1 0.26 0.03 0.02 -0.08 0.18 -0.02 -0.41 -0.11 -0.08 13 6 0.00 0.03 0.00 0.05 0.00 -0.02 0.00 0.07 0.00 14 6 0.00 0.00 0.02 -0.03 -0.06 -0.03 0.01 -0.01 0.01 15 6 0.00 0.00 -0.02 -0.03 0.06 -0.03 -0.01 -0.01 -0.01 16 1 0.00 -0.03 0.00 -0.14 0.00 -0.04 0.00 -0.07 0.00 17 1 0.02 0.06 0.05 -0.05 -0.11 -0.05 0.09 -0.01 0.00 18 1 -0.02 0.06 -0.05 -0.05 0.11 -0.05 -0.09 -0.01 0.00 19 1 0.00 0.06 0.00 0.09 0.00 0.22 0.00 0.19 0.00 20 8 0.01 -0.01 0.00 0.01 0.03 0.02 0.01 -0.03 0.01 21 8 -0.01 -0.01 0.00 0.01 -0.03 0.02 -0.01 -0.03 -0.01 22 1 0.16 0.01 0.17 -0.08 -0.11 -0.04 -0.11 -0.04 -0.16 23 1 -0.16 0.01 -0.17 -0.08 0.11 -0.04 0.11 -0.04 0.16 22 23 24 A A A Frequencies -- 988.7174 1000.3054 1034.8340 Red. masses -- 1.8858 1.7077 2.0048 Frc consts -- 1.0862 1.0068 1.2649 IR Inten -- 42.1536 14.3173 3.5336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 0.05 0.04 0.02 0.00 0.02 -0.01 2 6 0.00 0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 3 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 4 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 5 6 0.00 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 6 6 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 7 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 8 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 9 1 -0.19 -0.07 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 10 1 0.19 -0.07 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 11 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 12 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 13 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 14 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 15 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 16 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 17 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 18 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 19 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 20 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 21 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 22 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 23 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 25 26 27 A A A Frequencies -- 1049.8246 1062.0773 1067.9581 Red. masses -- 2.2843 1.6426 1.2996 Frc consts -- 1.4833 1.0916 0.8733 IR Inten -- 2.2149 2.9233 4.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 2 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 3 6 0.00 0.00 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 4 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.01 5 6 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 6 6 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 7 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 8 1 0.03 0.02 -0.04 -0.45 0.00 0.04 0.28 0.01 0.06 9 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 10 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 11 1 0.03 -0.02 -0.04 0.45 0.00 -0.04 -0.28 0.01 -0.06 12 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 13 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 14 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 15 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 16 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 17 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 18 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 19 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 20 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 21 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 22 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 23 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 28 29 30 A A A Frequencies -- 1081.8380 1086.5733 1108.9135 Red. masses -- 2.9938 1.5281 1.5149 Frc consts -- 2.0644 1.0630 1.0976 IR Inten -- 14.2405 14.3013 40.1940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.02 2 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 3 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 4 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 5 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 6 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 7 1 -0.04 0.08 -0.03 0.20 -0.29 0.11 0.00 0.01 0.00 8 1 0.29 0.01 0.23 0.01 -0.02 -0.19 0.30 -0.02 -0.30 9 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.12 10 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 -0.08 0.22 -0.12 11 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 0.30 0.02 -0.30 12 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 -0.01 0.00 13 6 0.00 -0.19 0.00 -0.08 0.00 -0.09 -0.07 0.00 -0.02 14 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 15 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 16 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 17 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 0.04 0.38 0.20 18 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 19 1 0.00 0.57 0.00 -0.06 0.00 -0.05 -0.07 0.00 -0.12 20 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 0.05 0.01 0.01 21 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 22 1 0.03 0.01 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 23 1 -0.03 0.01 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 31 32 33 A A A Frequencies -- 1115.2674 1115.6033 1144.4435 Red. masses -- 1.3582 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6757 0.9123 0.3453 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 2 6 -0.05 0.03 -0.04 -0.01 -0.01 -0.05 0.01 0.01 0.03 3 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 6 -0.05 -0.03 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.03 6 6 0.04 0.08 0.03 0.01 -0.01 -0.09 0.03 0.00 -0.03 7 1 0.09 -0.10 0.04 0.01 0.32 -0.06 -0.12 0.32 -0.08 8 1 0.00 0.03 0.39 -0.04 -0.02 -0.37 -0.11 0.02 0.42 9 1 -0.05 -0.35 -0.26 0.02 0.16 0.12 -0.01 -0.17 -0.12 10 1 -0.05 0.35 -0.26 -0.02 0.16 -0.12 0.01 -0.17 0.12 11 1 0.00 -0.03 0.39 0.04 -0.02 0.37 0.11 0.02 -0.42 12 1 0.09 0.10 0.04 0.00 0.32 0.06 0.12 0.32 0.08 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 -0.04 0.00 -0.01 15 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 0.04 0.00 0.01 16 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 17 1 0.16 -0.25 -0.13 0.03 -0.09 -0.04 -0.04 0.19 0.07 18 1 0.16 0.25 -0.13 -0.03 -0.09 0.04 0.04 0.19 -0.07 19 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 20 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 22 1 -0.07 0.07 -0.03 0.12 -0.41 -0.01 0.10 -0.27 0.04 23 1 -0.07 -0.07 -0.03 -0.12 -0.41 0.01 -0.10 -0.27 -0.04 34 35 36 A A A Frequencies -- 1145.4970 1156.0724 1184.0111 Red. masses -- 4.0580 1.7042 1.4845 Frc consts -- 3.1373 1.3419 1.2261 IR Inten -- 155.3707 6.3857 2.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 2 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 3 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 4 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 5 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 6 6 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 7 1 0.03 -0.11 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 8 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 9 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 10 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 11 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 12 1 0.03 0.11 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 13 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 14 6 0.18 0.08 0.05 -0.08 0.06 0.00 0.02 0.02 0.01 15 6 0.18 -0.08 0.05 -0.08 -0.06 0.00 0.02 -0.02 0.01 16 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 17 1 -0.15 0.36 0.16 -0.09 0.02 -0.01 -0.08 0.03 0.02 18 1 -0.15 -0.36 0.16 -0.09 -0.02 -0.01 -0.08 -0.03 0.02 19 1 0.13 0.00 0.13 0.02 0.00 0.05 0.01 0.00 0.00 20 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 21 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 22 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 23 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 37 38 39 A A A Frequencies -- 1194.9628 1214.1881 1216.4734 Red. masses -- 1.8935 1.6069 1.6125 Frc consts -- 1.5930 1.3957 1.4059 IR Inten -- 0.7878 9.8797 0.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.03 0.00 0.02 0.01 -0.01 -0.01 -0.01 2 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 0.02 -0.03 0.05 3 6 0.03 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.04 4 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.04 5 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 -0.02 -0.03 -0.05 6 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.01 7 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 -0.06 0.06 -0.02 8 1 0.50 0.01 0.18 0.16 0.03 0.04 -0.31 -0.02 0.09 9 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 0.06 0.03 10 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 0.06 -0.03 11 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 0.31 -0.02 -0.09 12 1 0.08 0.11 0.01 0.09 0.03 0.01 0.06 0.06 0.02 13 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 0.01 0.00 14 6 -0.02 0.03 0.02 -0.09 0.05 0.04 -0.06 0.10 0.08 15 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 0.06 0.10 -0.08 16 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 0.28 0.00 17 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 0.11 -0.51 -0.21 18 1 0.32 -0.17 0.06 0.57 -0.08 0.02 -0.11 -0.51 0.21 19 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 0.10 0.00 20 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 0.01 -0.03 0.01 21 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 -0.01 -0.03 -0.01 22 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 0.01 -0.03 0.02 23 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 -0.01 -0.03 -0.02 40 41 42 A A A Frequencies -- 1232.2945 1234.3382 1266.0140 Red. masses -- 1.6118 1.8912 1.4280 Frc consts -- 1.4420 1.6977 1.3485 IR Inten -- 3.6897 3.3404 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 2 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 3 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 4 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 5 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 6 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 7 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 8 1 0.16 -0.01 -0.23 0.21 0.03 -0.21 0.00 0.03 0.39 9 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 10 1 0.02 -0.03 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 11 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 12 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.01 -0.08 -0.05 13 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 14 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 15 6 0.08 -0.01 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 16 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 17 1 0.50 0.05 0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 18 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 -0.26 -0.04 0.04 19 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 20 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 21 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 22 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 23 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.08 -0.01 0.13 43 44 45 A A A Frequencies -- 1269.8666 1284.4810 1290.7315 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1030 IR Inten -- 9.3140 19.1520 3.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.02 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 2 6 0.10 0.01 -0.07 -0.02 0.01 0.00 0.00 0.00 0.02 3 6 -0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 4 6 -0.01 0.00 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 5 6 0.10 -0.01 -0.07 0.02 0.01 0.00 0.00 0.00 0.02 6 6 0.00 0.09 0.02 0.04 -0.03 0.02 -0.01 0.01 -0.01 7 1 -0.09 0.17 -0.06 0.42 0.16 -0.14 0.05 0.09 -0.05 8 1 -0.43 0.01 0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 9 1 0.05 0.09 0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 10 1 0.05 -0.09 0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 11 1 -0.43 -0.01 0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 12 1 -0.09 -0.17 -0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 13 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 -0.05 14 6 -0.02 -0.07 0.02 0.01 0.01 0.01 0.02 -0.01 0.00 15 6 -0.02 0.07 0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 16 1 -0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 17 1 -0.10 0.14 0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 18 1 -0.10 -0.14 0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 19 1 -0.02 0.00 -0.04 0.00 -0.15 0.00 0.12 0.00 0.65 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 21 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 22 1 -0.25 0.30 -0.13 0.18 0.17 0.42 0.02 0.07 0.09 23 1 -0.25 -0.30 -0.13 -0.18 0.17 -0.42 0.02 -0.07 0.09 46 47 48 A A A Frequencies -- 1293.4395 1293.8515 1296.3803 Red. masses -- 1.6121 1.1328 1.6120 Frc consts -- 1.5891 1.1173 1.5962 IR Inten -- 6.5087 22.7901 0.2035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 -0.04 -0.04 -0.02 0.04 -0.07 0.03 2 6 -0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 -0.07 3 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 0.03 0.07 4 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 5 6 0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 0.07 6 6 0.04 0.04 0.02 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 7 1 0.07 -0.14 0.04 0.34 0.28 -0.17 0.05 0.28 -0.11 8 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 9 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 -0.01 -0.14 -0.08 10 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 0.01 -0.14 0.08 11 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 12 1 -0.07 -0.14 -0.04 0.34 -0.28 -0.17 -0.05 0.28 0.11 13 6 0.00 -0.10 0.00 0.02 0.00 0.01 0.00 -0.09 0.00 14 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 15 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.02 0.02 16 1 0.00 0.47 0.00 -0.18 0.00 -0.03 0.00 0.35 0.00 17 1 0.07 0.15 0.07 0.03 -0.05 -0.03 0.29 0.04 0.01 18 1 -0.07 0.15 -0.07 0.03 0.05 -0.03 -0.29 0.04 -0.01 19 1 0.00 0.52 0.00 -0.03 0.00 -0.16 0.00 0.39 0.00 20 8 0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 21 8 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 22 1 0.12 -0.19 0.07 0.12 0.26 0.39 -0.13 0.33 0.04 23 1 -0.12 -0.19 -0.07 0.12 -0.26 0.39 0.13 0.33 -0.04 49 50 51 A A A Frequencies -- 1312.0942 1332.5388 1746.0176 Red. masses -- 1.7614 1.7889 8.3661 Frc consts -- 1.7867 1.8715 15.0270 IR Inten -- 19.8137 16.7213 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 2 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 4 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 5 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 6 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 7 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 8 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 9 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 10 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 11 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 12 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 13 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -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 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 17 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 18 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 19 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 23 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2660.3570 2666.6082 2688.6567 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5436 4.5299 4.6514 IR Inten -- 22.5405 0.1319 66.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 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 -0.02 0.00 0.05 0.03 0.00 -0.06 7 1 0.00 0.00 0.00 0.08 0.19 0.46 0.07 0.19 0.46 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 13 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 18 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 19 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 23 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 55 56 57 A A A Frequencies -- 2695.5604 2702.2220 2705.0943 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5237 IR Inten -- 17.4682 70.2870 40.8571 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 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 8 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 12 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 14 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 15 6 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 16 1 0.00 0.00 0.00 -0.05 0.00 0.23 -0.09 0.00 0.43 17 1 0.03 -0.28 0.64 0.02 -0.25 0.57 -0.01 0.12 -0.28 18 1 -0.03 -0.28 -0.64 0.02 0.25 0.57 -0.01 -0.12 -0.28 19 1 0.00 0.00 0.00 0.37 0.00 -0.09 0.76 0.00 -0.18 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 23 1 -0.02 0.01 0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 2717.5419 2718.9944 2748.0761 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7784 1.2204 27.2793 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 0.03 0.03 0.01 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 7 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 -0.17 -0.46 8 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 -0.04 0.00 9 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 10 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 11 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 -0.04 0.00 12 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.17 0.46 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 0.01 18 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.27 23 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.39 -0.17 -0.27 61 62 63 A A A Frequencies -- 2748.7229 2765.9747 2778.5924 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9935 93.7810 73.7336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.17 -0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 1 0.00 0.02 -0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 10 1 0.00 -0.02 -0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 11 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 -0.05 0.17 -0.46 0.00 0.00 0.00 0.00 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.39 -0.17 0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 23 1 -0.39 0.17 0.27 0.00 0.00 0.00 -0.02 0.01 0.01 ------------------- - 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.336191543.623401699.88482 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 1.16916 1.06168 Zero-point vibrational energy 485025.1 (Joules/Mol) 115.92379 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.65 266.06 322.37 343.47 456.85 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.77 1312.83 1330.45 1373.55 1389.45 1390.14 1422.54 1439.21 1488.89 1510.46 1528.09 1536.55 1556.52 1563.33 1595.48 1604.62 1605.10 1646.60 1648.11 1663.33 1703.53 1719.28 1746.94 1750.23 1772.99 1775.94 1821.51 1827.05 1848.08 1857.07 1860.97 1861.56 1865.20 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.31 3887.89 3892.02 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 121.114 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 18.375 Vibration 1 0.604 1.948 3.431 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 0.140461D-69 -69.852445 -160.841199 Total V=0 0.131881D+16 15.120184 34.815509 Vib (Bot) 0.348234D-83 -83.458128 -192.169442 Vib (Bot) 1 0.202688D+01 0.306829 0.706499 Vib (Bot) 2 0.108428D+01 0.035143 0.080919 Vib (Bot) 3 0.881304D+00 -0.054874 -0.126353 Vib (Bot) 4 0.821852D+00 -0.085207 -0.196195 Vib (Bot) 5 0.592893D+00 -0.227024 -0.522742 Vib (Bot) 6 0.522592D+00 -0.281838 -0.648955 Vib (Bot) 7 0.482268D+00 -0.316712 -0.729255 Vib (Bot) 8 0.372797D+00 -0.428527 -0.986721 Vib (Bot) 9 0.303710D+00 -0.517541 -1.191681 Vib (Bot) 10 0.256229D+00 -0.591372 -1.361684 Vib (V=0) 0.326964D+02 1.514500 3.487266 Vib (V=0) 1 0.258764D+01 0.412904 0.950747 Vib (V=0) 2 0.169401D+01 0.228917 0.527101 Vib (V=0) 3 0.151326D+01 0.179914 0.414266 Vib (V=0) 4 0.146200D+01 0.164947 0.379804 Vib (V=0) 5 0.127558D+01 0.105707 0.243400 Vib (V=0) 6 0.122326D+01 0.087518 0.201518 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050643 0.116610 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 0.547147D+06 5.738104 13.212472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003247 0.000011889 0.000010966 2 6 0.000032978 0.000005408 -0.000013835 3 6 0.000021644 -0.000006176 0.000026123 4 6 0.000021225 0.000006341 0.000026169 5 6 0.000033235 -0.000005440 -0.000013954 6 6 -0.000003185 -0.000012017 0.000010994 7 1 -0.000002602 -0.000000404 0.000000899 8 1 0.000001836 0.000002460 -0.000003135 9 1 0.000001068 -0.000000711 -0.000000049 10 1 0.000001114 0.000000679 -0.000000002 11 1 0.000001912 -0.000002477 -0.000003198 12 1 -0.000002703 0.000000446 0.000001008 13 6 -0.000124543 0.000000082 0.000096520 14 6 0.000057686 -0.000038067 -0.000062293 15 6 0.000057919 0.000038108 -0.000062235 16 1 -0.000033604 -0.000000065 -0.000032011 17 1 -0.000000290 0.000013494 0.000025058 18 1 -0.000000264 -0.000013487 0.000025205 19 1 0.000028984 0.000000034 0.000039290 20 8 -0.000047970 -0.000051171 -0.000036829 21 8 -0.000048274 0.000051112 -0.000037074 22 1 0.000003563 0.000001844 0.000001215 23 1 0.000003520 -0.000001880 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124543 RMS 0.000031060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108926 RMS 0.000020946 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 0.07040 Eigenvalues --- 0.07178 0.07191 0.07645 0.07919 0.08495 Eigenvalues --- 0.09005 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 0.25537 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29417 0.30043 0.30078 Eigenvalues --- 0.30581 0.31569 0.33300 0.33949 0.34248 Eigenvalues --- 0.42133 0.46296 0.64207 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020475 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R2 2.92251 0.00001 0.00000 0.00005 0.00005 2.92255 R3 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R4 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R5 2.86170 0.00003 0.00000 0.00006 0.00006 2.86175 R6 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R7 2.93522 0.00005 0.00000 0.00007 0.00007 2.93529 R8 2.53483 0.00001 0.00000 -0.00001 -0.00001 2.53482 R9 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R10 2.86170 0.00003 0.00000 0.00006 0.00006 2.86175 R11 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R12 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R13 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R14 2.93522 0.00005 0.00000 0.00007 0.00007 2.93529 R15 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R16 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R17 2.07704 -0.00004 0.00000 -0.00019 -0.00019 2.07685 R18 2.07546 -0.00004 0.00000 -0.00020 -0.00020 2.07526 R19 2.72091 0.00008 0.00000 0.00021 0.00021 2.72112 R20 2.72091 0.00008 0.00000 0.00021 0.00021 2.72112 R21 2.94546 0.00004 0.00000 0.00008 0.00008 2.94554 R22 2.09027 -0.00003 0.00000 -0.00012 -0.00012 2.09015 R23 2.72869 0.00011 0.00000 0.00023 0.00023 2.72893 R24 2.09027 -0.00003 0.00000 -0.00012 -0.00012 2.09015 R25 2.72869 0.00011 0.00000 0.00023 0.00023 2.72893 A1 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A2 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A3 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A4 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A5 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A6 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A7 1.87243 -0.00002 0.00000 -0.00013 -0.00013 1.87230 A8 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A9 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A10 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A11 1.90118 0.00002 0.00000 0.00019 0.00019 1.90137 A12 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A13 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A14 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A15 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A16 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A17 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A18 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A19 1.87243 -0.00002 0.00000 -0.00013 -0.00013 1.87230 A20 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A21 1.90118 0.00002 0.00000 0.00019 0.00019 1.90137 A22 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A23 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A24 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A25 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A26 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A27 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A28 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A29 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A30 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A31 2.02534 -0.00003 0.00000 -0.00030 -0.00030 2.02505 A32 1.91522 0.00002 0.00000 0.00015 0.00015 1.91536 A33 1.91521 0.00002 0.00000 0.00015 0.00015 1.91536 A34 1.87251 0.00002 0.00000 0.00014 0.00014 1.87265 A35 1.87251 0.00002 0.00000 0.00014 0.00014 1.87265 A36 1.85507 -0.00006 0.00000 -0.00029 -0.00029 1.85478 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95561 -0.00001 0.00000 -0.00006 -0.00006 1.95555 A39 1.94882 0.00003 0.00000 0.00034 0.00034 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83190 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A42 1.81351 -0.00001 0.00000 -0.00015 -0.00015 1.81336 A43 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A44 1.95561 -0.00001 0.00000 -0.00006 -0.00006 1.95555 A45 1.94882 0.00003 0.00000 0.00034 0.00034 1.94916 A46 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A47 1.83190 -0.00001 0.00000 -0.00007 -0.00007 1.83183 A48 1.81351 -0.00001 0.00000 -0.00015 -0.00015 1.81336 A49 1.90013 0.00004 0.00000 0.00002 0.00002 1.90015 A50 1.90013 0.00004 0.00000 0.00002 0.00002 1.90015 D1 0.95546 0.00001 0.00000 0.00010 0.00010 0.95556 D2 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D3 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D4 3.09392 0.00001 0.00000 0.00006 0.00006 3.09398 D5 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D6 1.06438 -0.00001 0.00000 -0.00008 -0.00008 1.06430 D7 -1.15811 0.00001 0.00000 0.00008 0.00008 -1.15803 D8 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D9 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13354 0.00000 0.00000 -0.00003 -0.00003 2.13351 D12 -2.10271 0.00000 0.00000 -0.00004 -0.00004 -2.10274 D13 -2.13353 0.00000 0.00000 0.00003 0.00003 -2.13351 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D16 2.10272 0.00000 0.00000 0.00003 0.00003 2.10274 D17 -2.04693 0.00000 0.00000 0.00000 0.00000 -2.04694 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00625 -0.00001 0.00000 -0.00011 -0.00011 -1.00636 D20 2.13552 -0.00001 0.00000 -0.00017 -0.00017 2.13535 D21 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D22 -0.01232 0.00000 0.00000 -0.00008 -0.00008 -0.01240 D23 0.98950 0.00000 0.00000 -0.00011 -0.00011 0.98939 D24 -2.15191 0.00000 0.00000 -0.00017 -0.00017 -2.15208 D25 1.07151 0.00000 0.00000 0.00003 0.00003 1.07155 D26 -1.16240 0.00000 0.00000 0.00014 0.00014 -1.16226 D27 3.09457 0.00000 0.00000 0.00014 0.00014 3.09471 D28 -0.93852 0.00001 0.00000 0.00011 0.00011 -0.93841 D29 3.11076 0.00001 0.00000 0.00021 0.00021 3.11097 D30 1.08454 0.00001 0.00000 0.00022 0.00022 1.08476 D31 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D32 0.95244 0.00000 0.00000 0.00010 0.00010 0.95253 D33 -1.07378 0.00000 0.00000 0.00010 0.00010 -1.07368 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14140 0.00000 0.00000 -0.00007 -0.00007 -3.14146 D36 3.14140 0.00000 0.00000 0.00007 0.00007 3.14146 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00626 0.00001 0.00000 0.00011 0.00011 1.00636 D39 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D40 -0.98950 0.00000 0.00000 0.00011 0.00011 -0.98939 D41 -2.13552 0.00001 0.00000 0.00017 0.00017 -2.13535 D42 0.01232 0.00000 0.00000 0.00008 0.00008 0.01240 D43 2.15191 0.00000 0.00000 0.00017 0.00017 2.15208 D44 -0.95547 -0.00001 0.00000 -0.00010 -0.00010 -0.95556 D45 -3.09393 -0.00001 0.00000 -0.00006 -0.00006 -3.09398 D46 1.15810 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D47 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D48 1.03594 0.00000 0.00000 0.00002 0.00002 1.03596 D49 -0.99522 0.00000 0.00000 0.00000 0.00000 -0.99521 D50 1.07407 0.00001 0.00000 0.00005 0.00005 1.07412 D51 -1.06439 0.00001 0.00000 0.00009 0.00009 -1.06430 D52 -3.09555 0.00001 0.00000 0.00007 0.00007 -3.09548 D53 0.93851 -0.00001 0.00000 -0.00010 -0.00010 0.93841 D54 -3.11076 -0.00001 0.00000 -0.00021 -0.00021 -3.11097 D55 -1.08455 -0.00001 0.00000 -0.00021 -0.00021 -1.08476 D56 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D57 1.16240 0.00000 0.00000 -0.00014 -0.00014 1.16226 D58 -3.09457 0.00000 0.00000 -0.00014 -0.00014 -3.09471 D59 3.09683 0.00000 0.00000 0.00002 0.00002 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 -1.64409 0.00000 0.00000 0.00064 0.00064 -1.64345 D63 2.42461 0.00000 0.00000 0.00082 0.00082 2.42543 D64 0.42569 -0.00001 0.00000 0.00074 0.00074 0.42642 D65 1.64409 0.00000 0.00000 -0.00065 -0.00065 1.64345 D66 -2.42460 0.00000 0.00000 -0.00083 -0.00083 -2.42543 D67 -0.42568 0.00001 0.00000 -0.00074 -0.00074 -0.42642 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21234 -0.00001 0.00000 -0.00013 -0.00013 2.21221 D70 -2.09587 -0.00003 0.00000 -0.00036 -0.00036 -2.09623 D71 -2.21233 0.00001 0.00000 0.00012 0.00012 -2.21221 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.97498 -0.00002 0.00000 -0.00024 -0.00024 1.97474 D74 2.09588 0.00003 0.00000 0.00035 0.00035 2.09623 D75 -1.97497 0.00002 0.00000 0.00023 0.00023 -1.97474 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.81348 0.00000 0.00000 -0.00036 -0.00036 1.81311 D78 -0.25928 0.00000 0.00000 -0.00047 -0.00047 -0.25975 D79 -2.35857 0.00000 0.00000 -0.00034 -0.00034 -2.35891 D80 -1.81349 0.00000 0.00000 0.00037 0.00037 -1.81311 D81 0.25926 0.00000 0.00000 0.00048 0.00048 0.25975 D82 2.35856 0.00000 0.00000 0.00035 0.00035 2.35891 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.259731D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5533 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.3414 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5143 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5533 -DE/DX = 0.0001 ! ! R15 R(6,12) 1.1027 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1044 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0991 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4398 -DE/DX = 0.0001 ! ! R20 R(13,21) 1.4398 -DE/DX = 0.0001 ! ! R21 R(14,15) 1.5587 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1061 -DE/DX = 0.0 ! ! R23 R(14,20) 1.444 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.1061 -DE/DX = 0.0 ! ! R25 R(15,21) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.9001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.3541 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.236 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8302 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.268 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.1817 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2824 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.7093 -DE/DX = 0.0 ! ! A9 A(1,2,15) 106.0219 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.2189 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.9297 -DE/DX = 0.0 ! ! A12 A(8,2,15) 110.4249 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.654 -DE/DX = 0.0 ! ! A14 A(2,3,9) 119.0067 -DE/DX = 0.0 ! ! A15 A(4,3,9) 126.3393 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.6539 -DE/DX = 0.0 ! ! A17 A(3,4,10) 126.3393 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.0067 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.2823 -DE/DX = 0.0 ! ! A20 A(4,5,11) 112.2189 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.9298 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.7093 -DE/DX = 0.0 ! ! A23 A(6,5,14) 106.0219 -DE/DX = 0.0 ! ! A24 A(11,5,14) 110.4249 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.8303 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.268 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.3541 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.236 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.1817 -DE/DX = 0.0 ! ! A31 A(16,13,19) 116.0437 -DE/DX = 0.0 ! ! A32 A(16,13,20) 109.7338 -DE/DX = 0.0 ! ! A33 A(16,13,21) 109.7337 -DE/DX = 0.0 ! ! A34 A(19,13,20) 107.287 -DE/DX = 0.0 ! ! A35 A(19,13,21) 107.2871 -DE/DX = 0.0 ! ! A36 A(20,13,21) 106.2877 -DE/DX = -0.0001 ! ! A37 A(5,14,15) 109.6783 -DE/DX = 0.0 ! ! A38 A(5,14,17) 112.0483 -DE/DX = 0.0 ! ! A39 A(5,14,20) 111.6591 -DE/DX = 0.0 ! ! A40 A(15,14,17) 114.2569 -DE/DX = 0.0 ! ! A41 A(15,14,20) 104.9599 -DE/DX = 0.0 ! ! A42 A(17,14,20) 103.9066 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.6783 -DE/DX = 0.0 ! ! A44 A(2,15,18) 112.0483 -DE/DX = 0.0 ! ! A45 A(2,15,21) 111.6589 -DE/DX = 0.0 ! ! A46 A(14,15,18) 114.2568 -DE/DX = 0.0 ! ! A47 A(14,15,21) 104.9599 -DE/DX = 0.0 ! ! A48 A(18,15,21) 103.9067 -DE/DX = 0.0 ! ! A49 A(13,20,14) 108.8695 -DE/DX = 0.0 ! ! A50 A(13,21,15) 108.8695 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7439 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.12 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.5401 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 177.2686 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.3554 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 60.9846 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.3546 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 57.0214 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 177.3614 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 122.2429 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.4763 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -122.2424 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 117.2811 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.4767 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -117.2806 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.6541 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 122.3563 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 179.2837 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.7059 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 56.6944 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -123.2953 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 61.3931 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -66.6007 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 177.3057 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -53.773 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 178.2332 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 62.1396 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -177.4355 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 54.5707 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -61.5229 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -179.9887 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.9887 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.6542 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.2836 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -56.6942 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -122.3562 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.7059 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 123.2953 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7442 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -177.269 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.3542 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.1202 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.3551 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -57.0218 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 61.5398 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -60.9849 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -177.3617 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 53.7727 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -178.2336 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -62.14 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -61.3933 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 66.6004 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -177.306 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 177.4352 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -54.571 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 61.5226 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -94.1993 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 138.9197 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) 24.39 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 94.1996 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -138.9193 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) -24.3897 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.0002 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 126.7576 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -120.0846 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -126.757 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) 0.0003 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 113.1582 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 120.0852 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -113.1575 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0004 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 103.9045 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) -14.8555 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -135.1363 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -103.9051 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) 14.8548 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 135.1357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.0784270137,0.7732204864,-0.5479407662|C,0.7 650765572,1.3023711721,0.0935490428|C,0.6479165427,0.6707336997,1.4648 803352|C,0.647903097,-0.670638915,1.4649297548|C,0.7650492266,-1.30237 95084,0.0936451127|C,2.0784123114,-0.7733033484,-0.5478812183|H,2.1899 087926,1.165315504,-1.5725747229|H,0.7483205929,2.4084358263,0.1392522 326|H,0.5738248243,1.3096616901,2.3301905287|H,0.5737976659,-1.3095014 961,2.3302869403|H,0.7482690183,-2.408440394,0.1394300477|H,2.18989182 69,-1.1654798425,-1.5724843707|C,-2.2831304381,0.0000316021,0.34404573 53|C,-0.3907878938,-0.7793601477,-0.8025064218|C,-0.3907738469,0.77931 01793,-0.8025613416|H,-2.0597331769,0.0000642669,1.4202256599|H,-0.372 6738535,-1.2338222673,-1.810793777|H,-0.3726567491,1.2337004207,-1.810 8811914|H,-3.3473083424,0.0000338876,0.0724627071|O,-1.6830600426,-1.1 520779393,-0.27701275|O,-1.6830351419,1.1520896764,-0.2770850278|H,2.9 424871156,1.1558289724,0.0237386519|H,2.9424629001,-1.1558835366,0.023 8318389||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RMSD=4.564e- 010|RMSF=3.106e-005|ZeroPoint=0.1847363|Thermal=0.1930067|Dipole=0.895 3744,-0.0000116,-0.0205631|DipoleDeriv=-0.3415403,-0.0958957,-0.015408 2,-0.1170486,-0.186994,0.0487732,-0.0536847,0.0789848,-0.3066302,-0.05 2312,0.0347227,0.0225652,-0.0096624,-0.2224516,-0.0117006,-0.0091133,- 0.0845431,-0.0891268,-0.2140626,0.0092604,-0.0215962,-0.0045838,-0.188 2835,-0.1625656,-0.00632,-0.1451704,-0.1380712,-0.2140641,-0.0092618,- 0.0215921,0.0045841,-0.1882629,0.1625696,-0.0063178,0.1451742,-0.13809 53,-0.0523134,-0.0347249,0.022568,0.0096577,-0.2224447,0.0117105,-0.00 91128,0.0845535,-0.0891336,-0.3415352,0.0958974,-0.0154169,0.1170478,- 0.1870074,-0.048782,-0.0536954,-0.0789928,-0.3066207,0.1313003,0.01630 81,-0.0014605,0.02801,0.1065161,-0.0337488,-0.0147207,-0.0233999,0.147 7606,0.0717928,-0.0090633,-0.0029172,0.0150425,0.2279823,0.0078948,-0. 0010314,-0.0089157,0.077138,0.1536021,-0.0045545,0.0010252,-0.0004208, 0.1589025,0.0855264,0.00399,0.1265645,0.1761295,0.1536024,0.0045544,0. 0010233,0.0004211,0.1588868,-0.085525,0.0039874,-0.1265633,0.1761452,0 .0717927,0.0090665,-0.0029181,-0.0150392,0.2279825,-0.007906,-0.001030 1,0.0089047,0.0771379,0.1312994,-0.0163088,-0.0014587,-0.0280117,0.106 5213,0.033752,-0.0147181,0.0234033,0.1477563,0.2272514,-0.0000001,-0.1 990342,-0.0000032,0.8348852,-0.0000142,-0.3213169,-0.000013,0.3547841, 0.7212294,0.0330121,-0.0512042,0.1089607,0.0460633,-0.1514903,-0.13346 76,-0.1820439,0.0353828,0.7212233,-0.0330268,-0.0512031,-0.108982,0.04 60877,0.15149,-0.1334617,0.1820432,0.0353621,0.0391395,0.0000002,0.027 6895,-0.0000013,-0.0337592,0.0000052,-0.0124417,0.0000055,0.1286824,0. 0058092,0.0020822,0.0114578,0.0103431,0.107888,0.0728935,-0.0012114,0. 065088,0.1661558,0.0058086,-0.0020797,0.0114571,-0.0103416,0.107878,-0 .0728895,-0.0012111,-0.0650839,0.1661651,0.2187875,-0.0000012,0.015481 6,0.0000009,0.0566542,-0.0000004,0.0747393,-0.0000011,0.0510537,-0.880 0827,0.13825,0.1257115,0.0663982,-0.5908924,-0.0535953,0.3027423,-0.05 81465,-0.4738336,-0.8800859,-0.1382372,0.1257243,-0.0663738,-0.5908792 ,0.0536007,0.3027496,0.0581508,-0.4738424,0.1616692,0.0434139,0.009762 5,0.0469116,0.1123334,0.0029468,0.0423047,0.0019901,0.1378519,0.161667 1,-0.0434141,0.0097657,-0.0469093,0.1123347,-0.0029451,0.0423084,-0.00 1989,0.1378524|Polar=67.1579766,-0.0000419,75.3867624,-4.2003729,-0.00 05565,58.160627|HyperPolar=34.685709,0.0001888,4.2723458,0.0014135,9.5 287938,0.0001311,10.9727593,5.5735841,-0.0001548,17.5811487|PG=C01 [X( C9H12O2)]|NImag=0||0.43936332,0.01647192,0.43976845,-0.00929373,-0.011 25693,0.43163062,-0.13393028,0.02736378,0.04088437,0.41398481,0.035879 87,-0.06837606,-0.01762673,-0.00021151,0.51422009,0.03803243,-0.011106 47,-0.07133948,-0.00441054,-0.02082245,0.45991509,-0.00969466,-0.00495 348,0.02672445,-0.05924705,-0.00604026,0.01061132,0.16181223,-0.003571 50,0.00810721,0.00054638,-0.00369099,-0.08422242,0.04683208,-0.0028203 5,0.84959923,0.02298008,-0.00021345,-0.02754425,0.00928795,0.06774228, -0.18561021,-0.02948687,0.03408016,0.49971320,-0.00018309,-0.00201650, 0.00280831,0.00649426,-0.00291197,0.00132458,-0.05725072,-0.00082702,0 .00054983,0.16181230,-0.00024488,-0.00352176,0.00227700,-0.00372027,-0 .03653030,0.03543955,0.00081648,-0.58266447,-0.01295797,0.00283212,0.8 4959409,0.00305837,0.00169721,-0.00401396,0.00108138,0.03449682,-0.008 92579,0.00055004,0.01299615,-0.06437209,-0.02948795,-0.03410515,0.4997 1864,-0.00411690,-0.01759853,0.00400550,-0.00367704,-0.00022888,0.0003 7007,0.00649440,0.00371950,0.00108039,-0.05924678,0.00369111,0.0092861 4,0.41398424,-0.02467049,-0.02404693,0.01173680,0.00022870,-0.01305061 ,-0.00010087,0.00291118,-0.03653562,-0.03449483,0.00604055,-0.08423109 ,-0.06775012,0.00021337,0.51422323,0.00264739,0.01027309,0.00148893,0. 00037005,0.00010172,-0.00152421,0.00132363,-0.03543759,-0.00892066,0.0 1060993,-0.04683994,-0.18560217,-0.00440949,0.02081872,0.45991255,-0.0 5773376,0.00393895,0.00022610,-0.00411606,0.02467027,0.00264530,-0.000 18305,0.00024505,0.00305833,-0.00969457,0.00357357,0.02297994,-0.13393 144,-0.03587560,0.03803499,0.43936225,-0.00394121,-0.17891424,0.001889 04,0.01759843,-0.02404944,-0.01027124,0.00201665,-0.00352211,-0.001697 32,0.00495581,0.00810703,0.00021035,-0.02735924,-0.06837260,0.01110532 ,-0.01647284,0.43977066,0.00022635,-0.00187976,-0.05901939,0.00400397, -0.01173502,0.00149059,0.00280812,-0.00227711,-0.00401367,0.02672412,- 0.00054958,-0.02754424,0.04088653,0.01762554,-0.07134135,-0.00929234,0 .01125652,0.43162900,-0.03450010,-0.00554646,0.01407663,-0.01065964,-0 .00242859,0.02645036,-0.00222806,0.00097089,0.00086359,-0.00004465,-0. 00026943,-0.00004743,-0.00032916,0.00005425,0.00027878,0.00342138,-0.0 0122340,0.00119993,0.04582261,-0.00585244,-0.05508753,0.05790969,0.001 67821,0.00440331,-0.00556744,0.00101410,-0.00030082,-0.00032054,0.0000 7989,0.00014938,-0.00007337,0.00016809,-0.00166686,0.00000825,-0.00190 210,-0.02547909,0.02491623,0.00593396,0.07542915,0.01642722,0.05964578 ,-0.19012890,0.01433683,0.00061507,-0.01913030,0.00110332,-0.00035006, -0.00052680,0.00000566,-0.00002099,0.00005585,0.00008638,-0.00028707,- 0.00007813,0.00043236,0.01092554,-0.00351114,-0.02626153,-0.07322968,0 .23220578,-0.00740683,0.02384924,0.00595737,-0.03458196,0.00189057,0.0 0019064,0.00368324,-0.00243487,0.00082827,0.00042250,-0.00009728,0.000 33858,-0.00004239,-0.00004995,-0.00001438,-0.00217155,0.00104488,0.001 18662,-0.00008929,0.00036722,0.00020874,0.04584632,0.01165444,-0.01651 136,-0.00618817,0.00253636,-0.21004788,-0.00686917,-0.00098030,-0.0214 2342,0.01380156,-0.00006654,-0.00027146,0.00081621,0.00004484,0.000206 50,-0.00010112,0.00057649,-0.00010001,-0.00023629,0.00018875,0.0001312 5,-0.00043704,-0.00264218,0.26557701,0.00524362,-0.01178542,-0.0001031 9,0.00039946,-0.00795845,-0.03412325,0.00084635,0.02756363,-0.00777190 ,0.00026815,0.00117450,-0.00281936,-0.00003572,0.00017128,0.00003181,0 .00114939,-0.00045055,-0.00035504,0.00040529,-0.00048572,-0.00022390,0 .00011144,0.00901233,0.04926691,-0.00068104,0.00056303,-0.00052777,0.0 0766370,0.00056771,0.00358210,-0.04192466,0.00788808,0.00994087,0.0054 5510,0.00091682,0.00046211,0.00803297,-0.00003823,0.00071211,-0.000169 63,-0.00049597,-0.00086949,0.00015617,-0.00007292,-0.00002852,0.000292 25,-0.00001922,0.00004820,0.02364865,-0.00022630,-0.00044682,0.0007413 5,-0.00021132,0.00575263,0.00633604,0.00766384,-0.10072966,-0.09053445 ,0.00221842,-0.03252204,-0.02583236,-0.00001927,-0.00277983,-0.0001666 7,-0.00007049,0.00010083,0.00024878,-0.00010130,0.00009833,0.00004120, -0.00007057,0.00052378,0.00079645,-0.00907408,0.13118298,-0.00002648,0 .00058940,-0.00117749,0.00330948,-0.00726395,-0.03317649,0.00972904,-0 .09136012,-0.15683345,0.00060071,-0.01073608,-0.00098779,0.00065196,0. 00017345,0.00000179,-0.00013280,0.00012214,0.00028192,0.00022163,-0.00 005491,-0.00011822,0.00002278,0.00022417,-0.00026545,-0.01444697,0.107 81549,0.19237108,-0.00016962,0.00049591,-0.00086953,0.00803297,0.00003 806,0.00071212,0.00545504,-0.00091756,0.00046270,-0.04192496,-0.007888 62,0.00994340,0.00766369,-0.00056749,0.00358201,-0.00068105,-0.0005630 6,-0.00052775,0.00016947,-0.00008489,-0.00006732,-0.00010401,-0.000012 59,-0.00001507,-0.00181255,-0.00001598,-0.00020292,0.02364902,0.000070 48,0.00010079,-0.00024875,0.00001909,-0.00277983,0.00016686,-0.0022191 7,-0.03251930,0.02583468,-0.00766439,-0.10071594,0.09053013,0.00021152 ,0.00575271,-0.00633898,0.00022631,-0.00044691,-0.00074139,0.00002186, -0.00003388,0.00001045,-0.00004783,-0.00020047,0.00048603,0.00001599,- 0.00055903,-0.00017319,0.00907529,0.13116672,-0.00013281,-0.00012212,0 .00028195,0.00065196,-0.00017326,0.00000179,0.00060109,0.01073841,-0.0 0099049,0.00973156,0.09135580,-0.15684688,0.00330961,0.00726102,-0.033 17658,-0.00002651,-0.00058945,-0.00117739,-0.00003421,0.00004068,-0.00 002617,-0.00001906,0.00013747,0.00005431,-0.00020292,0.00017330,0.0008 4270,-0.01444993,-0.10781072,0.19238702,-0.00217159,-0.00104474,0.0011 8670,-0.00004239,0.00004996,-0.00001439,0.00042250,0.00009729,0.000338 56,0.00368333,0.00243441,0.00082780,-0.03458208,-0.00189438,0.00019094 ,-0.00740758,-0.02384899,0.00595923,0.00000306,-0.00024965,-0.00005547 ,-0.00004711,0.00000022,0.00000518,-0.00010401,0.00004783,-0.00001907, 0.00029225,0.00007058,0.00002277,0.04584639,-0.00057636,-0.00009992,0. 00023625,-0.00004484,0.00020650,0.00010111,0.00006654,-0.00027161,-0.0 0081641,0.00097982,-0.02142657,-0.01380060,-0.00254018,-0.21004669,0.0 0688216,-0.01165422,-0.01650923,0.00618920,-0.00001537,-0.00009378,0.0 0005384,-0.00000022,-0.00004758,0.00001372,0.00001259,-0.00020052,-0.0 0013746,0.00001923,0.00052370,-0.00022423,0.00264696,0.26557558,0.0011 4944,0.00045050,-0.00035508,-0.00003573,-0.00017130,0.00003182,0.00026 812,-0.00117469,-0.00281922,0.00084569,-0.02756266,-0.00776888,0.00039 983,0.00797143,-0.03412433,0.00524469,0.01178647,-0.00010450,-0.000005 27,0.00010108,0.00002856,0.00000518,-0.00001371,-0.00002706,-0.0000150 8,-0.00048601,0.00005435,0.00004818,-0.00079651,-0.00026537,0.00011108 ,-0.00902827,0.04926827,0.00342142,0.00122301,0.00119940,-0.00032916,- 0.00005426,0.00027879,-0.00004465,0.00026943,-0.00004745,-0.00222810,- 0.00097079,0.00086366,-0.01065976,0.00243093,0.02645027,-0.03450008,0. 00554742,0.01407585,0.00063226,-0.00005603,0.00003112,0.00000306,0.000 01537,-0.00000527,0.00016947,-0.00002187,-0.00003421,0.00015617,0.0001 0132,0.00022162,-0.00008930,-0.00018871,0.00040531,0.04582260,0.001901 71,-0.02548189,-0.02491453,-0.00016811,-0.00166686,-0.00000814,-0.0000 7988,0.00014938,0.00007337,-0.00101398,-0.00030073,0.00032050,-0.00167 684,0.00440367,0.00556511,0.00585359,-0.05509687,-0.05792035,0.0000560 2,-0.00053085,-0.00041466,0.00024965,-0.00009380,-0.00010108,0.0000848 8,-0.00003389,-0.00004068,0.00007291,0.00009833,0.00005489,-0.00036720 ,0.00013133,0.00048568,-0.00593579,0.07544073,0.00043203,-0.01092383,- 0.00350836,0.00008639,0.00028719,-0.00007814,0.00000566,0.00002099,0.0 0005584,0.00110340,0.00035001,-0.00052685,0.01433692,-0.00061715,-0.01 913046,0.01642642,-0.05965648,-0.19011958,0.00003112,0.00041477,0.0009 6477,-0.00005549,-0.00005383,0.00002858,-0.00006732,-0.00001045,-0.000 02617,-0.00002852,-0.00004121,-0.00011822,0.00020877,0.00043700,-0.000 22396,-0.02626053,0.07324225,0.23219408,-0.00038406,-0.00013892,-0.000 37555,-0.00280243,0.00049661,0.00161502,-0.00169507,-0.00014100,-0.000 52295,-0.00169510,0.00014098,-0.00052294,-0.00280244,-0.00049644,0.001 61504,-0.00038406,0.00013890,-0.00037558,0.00002536,0.00002108,-0.0000 2078,0.00005484,-0.00000579,0.00010199,0.00000743,-0.00001366,-0.00012 999,0.00000744,0.00001366,-0.00013000,0.00005485,0.00000580,0.00010200 ,0.00002536,-0.00002109,-0.00002078,0.48748624,0.00093385,0.00022060,0 .00112256,0.00139185,-0.00154644,-0.00081009,0.00071601,-0.00025668,-0 .00099949,-0.00071602,-0.00025657,0.00099952,-0.00139192,-0.00154635,0 .00081020,-0.00093386,0.00022055,-0.00112261,-0.00020154,0.00003878,0. 00009389,-0.00052900,-0.00020919,-0.00022560,-0.00038821,0.00013871,0. 00032466,0.00038818,0.00013868,-0.00032467,0.00052899,-0.00020919,0.00 022561,0.00020155,0.00003877,-0.00009389,-0.00000272,0.35890588,-0.000 57349,-0.00026412,-0.00050515,-0.00199127,0.00049075,0.00064980,-0.000 35436,-0.00057581,0.00016506,-0.00035430,0.00057585,0.00016494,-0.0019 9119,-0.00049057,0.00064980,-0.00057342,0.00026409,-0.00050510,0.00015 306,0.00002507,-0.00007364,-0.00009827,0.00024662,-0.00001001,-0.00034 662,0.00004142,0.00005403,-0.00034665,-0.00004142,0.00005405,-0.000098 31,-0.00024660,-0.00001000,0.00015304,-0.00002508,-0.00007363,-0.03854 218,0.00000320,0.43204094,-0.00281183,-0.00185011,-0.00093218,-0.00327 270,-0.01961254,-0.00520178,-0.00008370,0.00006784,-0.00095118,-0.0014 1177,-0.00418292,-0.01707169,-0.10032674,0.03308977,-0.04789610,-0.040 40660,0.00009227,-0.00493662,-0.00022907,-0.00014579,0.00009946,-0.001 45626,-0.00063468,-0.00124961,0.00004454,-0.00010526,-0.00036717,-0.00 028873,0.00063214,0.00026752,-0.00421354,0.01258054,-0.00712165,-0.002 30387,0.00085391,0.00083259,-0.03610637,0.03947540,0.02283708,0.452943 57,-0.00191873,-0.00075200,0.00040900,-0.01584878,-0.02319961,-0.01274 161,-0.00113755,-0.00293226,-0.00220482,-0.00508119,0.00707279,-0.0013 5077,0.02627825,-0.06941448,0.02201632,-0.00257899,0.00454807,-0.00203 111,-0.00035192,-0.00005840,-0.00002576,-0.00058320,-0.00034856,-0.000 62571,0.00049529,-0.00004854,0.00023372,0.00082527,-0.00043139,-0.0007 3090,0.02199780,-0.01740817,0.01697443,0.00024880,0.00012903,-0.000399 36,0.02926264,0.01334406,-0.00858996,-0.02738797,0.44479367,-0.0002510 2,-0.00070767,0.00039483,-0.00571692,-0.01736783,0.00024299,-0.0017914 6,-0.00191547,-0.00381008,-0.02062185,-0.00020951,-0.03521162,-0.05179 170,0.02646170,-0.09677371,-0.00070746,-0.00146890,0.00570126,0.000127 48,0.00001824,-0.00000239,-0.00166978,-0.00033188,-0.00101631,0.000696 97,0.00017960,0.00017430,0.00003099,-0.00090552,-0.00117881,-0.0076770 0,0.00922867,-0.00241456,0.00107594,-0.00009464,0.00035771,0.02526138, -0.00760120,-0.01716727,-0.00460638,0.04585798,0.44463957,-0.04040655, -0.00009170,-0.00493649,-0.10032813,-0.03309265,-0.04789405,-0.0014116 2,0.00418185,-0.01707208,-0.00008369,-0.00006796,-0.00095114,-0.003272 00,0.01961174,-0.00520293,-0.00281172,0.00185005,-0.00093232,-0.002303 91,-0.00085379,0.00083268,-0.00421431,-0.01258134,-0.00712108,-0.00028 876,-0.00063212,0.00026758,0.00004454,0.00010523,-0.00036718,-0.001456 23,0.00063460,-0.00124965,-0.00022906,0.00014579,0.00009944,-0.0361077 3,-0.03947286,0.02283977,-0.04088405,-0.00021958,-0.00251395,0.4529443 7,0.00257990,0.00454827,0.00203131,-0.02628137,-0.06941678,-0.02201719 ,0.00507983,0.00707273,0.00134800,0.00113736,-0.00293199,0.00220477,0. 01584795,-0.02319816,0.01274341,0.00191873,-0.00075204,-0.00040890,-0. 00024867,0.00012909,0.00039937,-0.02199867,-0.01740934,-0.01697313,-0. 00082527,-0.00043124,0.00073083,-0.00049524,-0.00004857,-0.00023370,0. 00058311,-0.00034851,0.00062569,0.00035193,-0.00005841,0.00002577,-0.0 2925988,0.01334673,0.00858770,0.00021744,-0.15424319,-0.00187085,0.027 38737,0.44478629,-0.00070752,0.00146898,0.00570100,-0.05179044,-0.0264 6249,-0.09676984,-0.02062228,0.00020684,-0.03521175,-0.00179150,0.0019 1546,-0.00381038,-0.00571774,0.01736969,0.00024081,-0.00025114,0.00070 776,0.00039480,0.00107598,0.00009464,0.00035767,-0.00767556,-0.0092273 5,-0.00241260,0.00003107,0.00090546,-0.00117893,0.00069700,-0.00017960 ,0.00017433,-0.00166983,0.00033187,-0.00101638,0.00012745,-0.00001824, -0.00000239,0.02526328,0.00759891,-0.01716847,-0.00251394,0.00187795,- 0.05624863,-0.00460922,-0.04585760,0.44464609,0.00000997,0.00002427,-0 .00007953,0.00012201,-0.00002042,0.00002847,-0.00075499,-0.00046675,-0 .00010738,-0.00075498,0.00046675,-0.00010741,0.00012201,0.00002042,0.0 0002847,0.00000997,-0.00002427,-0.00007952,0.00002012,-0.00001269,0.00 001314,0.00001527,-0.00003380,0.00000476,-0.00015148,-0.00010439,-0.00 009234,-0.00015148,0.00010439,-0.00009235,0.00001527,0.00003380,0.0000 0475,0.00002012,0.00001269,0.00001314,-0.04627534,-0.00000116,-0.04355 576,0.00074486,0.00083550,0.00105404,0.00074491,-0.00083550,0.00105414 ,0.04919754,0.00007664,0.00002924,-0.00000133,0.00022414,-0.00011398,- 0.00031394,-0.00013373,-0.00001045,0.00002223,0.00013376,-0.00001046,- 0.00002222,-0.00022415,-0.00011395,0.00031395,-0.00007665,0.00002924,0 .00000132,0.00000955,-0.00000570,0.00000571,0.00002268,-0.00000389,0.0 0001379,-0.00003292,0.00000571,-0.00001110,0.00003292,0.00000571,0.000 01111,-0.00002268,-0.00000390,-0.00001379,-0.00000955,-0.00000570,-0.0 0000571,-0.00000096,-0.02690345,-0.00000499,-0.00309865,-0.00146016,-0 .00258363,0.00309868,-0.00146005,0.00258363,0.00000113,0.04770110,-0.0 0013045,-0.00003793,-0.00010130,-0.00013287,-0.00006332,0.00008296,0.0 0028751,-0.00010887,0.00000174,0.00028751,0.00010887,0.00000173,-0.000 13286,0.00006334,0.00008293,-0.00013044,0.00003792,-0.00010130,0.00003 528,0.00000941,-0.00001083,-0.00001784,0.00004311,-0.00000939,-0.00008 836,-0.00001202,0.00005833,-0.00008836,0.00001202,0.00005833,-0.000017 84,-0.00004311,-0.00000938,0.00003528,-0.00000942,-0.00001083,-0.03751 081,-0.00000511,-0.19550189,0.00073548,-0.00044666,-0.00111746,0.00073 527,0.00044668,-0.00111767,0.03472867,0.00000618,0.25094819,0.00006819 ,-0.00003298,0.00021058,-0.00018727,0.00013871,-0.00049790,0.00000948, -0.00020313,-0.00008673,-0.00172218,0.00091342,-0.00097814,-0.00426166 ,-0.00215959,-0.02112072,-0.00068884,-0.00017302,-0.00052599,-0.000065 18,-0.00003543,-0.00002536,0.00001342,0.00001860,0.00001814,0.00011615 ,0.00004344,0.00011503,0.00013399,-0.00016219,-0.00015340,0.00001900,- 0.00003885,-0.00037435,-0.00072052,0.00001922,0.00003573,-0.00263821,- 0.00431846,0.00323000,-0.02785666,-0.00180424,-0.00238915,0.00393052,0 .00015762,-0.00026101,-0.00033294,0.00071942,0.00002134,0.05161763,0.0 0009904,0.00003969,-0.00003992,-0.00004787,-0.00198072,0.00026131,0.00 006214,0.00017393,0.00021700,0.00101633,-0.00042993,0.00040007,0.00164 830,0.00533356,0.00546594,-0.00018266,-0.00020617,-0.00005982,-0.00004 966,-0.00002114,-0.00000937,-0.00027756,-0.00009310,-0.00019507,-0.000 06430,-0.00003493,-0.00007736,-0.00007541,0.00011338,0.00006779,0.0002 9411,0.00032958,0.00055281,-0.00011420,0.00016540,0.00004767,-0.001101 34,-0.00271510,0.00040588,0.00096092,-0.06426512,-0.06687256,-0.000012 64,-0.02225797,-0.02204199,-0.00006105,0.00024504,-0.00004763,-0.00323 564,0.07963778,0.00015126,0.00003288,-0.00000483,-0.00009150,0.0004994 3,-0.00020498,0.00001589,-0.00005739,0.00005333,-0.00127823,0.00065344 ,-0.00065469,-0.01328986,-0.00320522,-0.02496010,-0.00029006,-0.000208 56,-0.00020813,-0.00004082,-0.00000168,0.00009037,0.00008759,-0.000067 80,0.00006757,0.00007723,-0.00000754,0.00000912,0.00005043,-0.00004368 ,-0.00015274,-0.00020305,0.00036713,-0.00037635,-0.00023126,0.00004670 ,0.00016984,0.00102153,0.00118389,-0.00169231,0.00036238,-0.06586498,- 0.17662949,0.00029581,-0.00968971,-0.00218459,0.00006186,-0.00025174,- 0.00016792,-0.00643555,0.08055544,0.22659913,-0.00068881,0.00017299,-0 .00052598,-0.00426179,0.00215830,-0.02112104,-0.00172223,-0.00091347,- 0.00097807,0.00000948,0.00020314,-0.00008675,-0.00018728,-0.00013877,- 0.00049791,0.00006819,0.00003300,0.00021057,-0.00072052,-0.00001920,0. 00003574,0.00001899,0.00003883,-0.00037437,0.00013400,0.00016217,-0.00 015342,0.00011616,-0.00004343,0.00011504,0.00001342,-0.00001860,0.0000 1815,-0.00006518,0.00003542,-0.00002536,-0.00263802,0.00431867,0.00322 973,0.00393052,-0.00015806,-0.00026062,-0.02785671,0.00180371,-0.00238 884,-0.00033295,-0.00071941,0.00002139,0.00026774,-0.00007459,0.000057 29,0.05161764,0.00018264,-0.00020616,0.00005982,-0.00164911,0.00533339 ,-0.00546769,-0.00101640,-0.00042997,-0.00040006,-0.00006213,0.0001739 2,-0.00021701,0.00004783,-0.00198079,-0.00026117,-0.00009903,0.0000397 0,0.00003991,0.00011421,0.00016540,-0.00004768,-0.00029412,0.00032952, -0.00055285,0.00007542,0.00011337,-0.00006781,0.00006430,-0.00003492,0 .00007736,0.00027756,-0.00009309,0.00019509,0.00004965,-0.00002114,0.0 0000937,0.00110137,-0.00271532,-0.00040590,0.00001231,-0.02225578,0.02 204343,-0.00096124,-0.06425572,0.06686459,0.00006106,0.00024508,0.0000 4760,0.00007459,-0.00059476,0.00017301,0.00323523,0.07962628,-0.000290 06,0.00020856,-0.00020815,-0.01328973,0.00320333,-0.02495971,-0.001278 16,-0.00065342,-0.00065461,0.00001590,0.00005738,0.00005334,-0.0000915 1,-0.00049931,-0.00020492,0.00015127,-0.00003288,-0.00000483,-0.000231 27,-0.00004670,0.00016985,-0.00020304,-0.00036717,-0.00037628,0.000050 42,0.00004366,-0.00015274,0.00007722,0.00000755,0.00000911,0.00008758, 0.00006781,0.00006755,-0.00004082,0.00000169,0.00009037,0.00102141,-0. 00118385,-0.00169225,0.00029597,0.00969114,-0.00218684,0.00036284,0.06 585694,-0.17663882,0.00006186,0.00025172,-0.00016794,0.00005728,-0.000 17291,0.00075236,-0.00643636,-0.08054485,0.22661047,0.00004229,0.00004 356,-0.00001411,-0.00023339,0.00013793,0.00011524,0.00010238,0.0000599 0,0.00004238,0.00010238,-0.00005990,0.00004239,-0.00023338,-0.00013792 ,0.00011524,0.00004229,-0.00004356,-0.00001410,-0.00002635,-0.00001886 ,0.00001533,0.00001089,-0.00005382,0.00001312,-0.00004416,-0.00003711, -0.00004800,-0.00004416,0.00003710,-0.00004800,0.00001089,0.00005382,0 .00001311,-0.00002635,0.00001886,0.00001533,-0.19496715,0.00000018,-0. 04547496,-0.00111163,0.00147972,-0.00060326,-0.00111168,-0.00147983,-0 .00060318,-0.00690619,-0.00000011,-0.00763944,0.00008738,0.00003099,0. 00014482,0.00008737,-0.00003098,0.00014482,0.25159839,-0.00018321,-0.0 0007194,-0.00014246,-0.00048627,0.00029043,0.00041203,0.00010248,-0.00 001072,0.00004707,-0.00010249,-0.00001072,-0.00004707,0.00048628,0.000 29039,-0.00041206,0.00018321,-0.00007194,0.00014247,0.00001730,0.00000 346,-0.00001515,0.00001831,0.00004563,0.00003665,-0.00001790,0.0000223 0,-0.00000256,0.00001790,0.00002229,0.00000256,-0.00001831,0.00004562, -0.00003666,-0.00001730,0.00000347,0.00001515,-0.00000003,-0.03625526, 0.00000007,0.00061843,-0.00485490,0.00073523,-0.00061850,-0.00485476,- 0.00073495,-0.00000053,0.00645055,-0.00000038,0.00035206,0.00016790,-0 .00007083,-0.00035203,0.00016789,0.00007081,-0.00000076,0.04577978,0.0 0013855,0.00001881,0.00008112,0.00025044,-0.00005968,-0.00023313,-0.00 015657,0.00002996,-0.00002866,-0.00015657,-0.00002996,-0.00002866,0.00 025041,0.00005964,-0.00023311,0.00013853,-0.00001880,0.00008111,-0.000 02475,-0.00000575,0.00001987,-0.00001341,-0.00002576,-0.00000009,0.000 03841,0.00001116,-0.00000021,0.00003841,-0.00001116,-0.00000021,-0.000 01341,0.00002576,-0.00000009,-0.00002475,0.00000576,0.00001987,-0.0519 8191,0.00000016,-0.04882728,0.00050604,-0.00190826,0.00009651,0.000506 11,0.00190855,0.00009645,-0.02066697,-0.00000024,-0.00782991,0.0002065 9,0.00012211,0.00005100,0.00020661,-0.00012212,0.00005101,0.04415400,- 0.00000027,0.05121765,-0.00008357,0.00004227,0.00035291,0.00085337,-0. 00148092,-0.00006386,0.00049449,-0.00093145,-0.00077673,-0.00121917,0. 00042936,0.00027481,-0.04309401,-0.00162979,-0.00162941,-0.00385044,0. 00180955,-0.00296520,0.00014088,0.00016695,-0.00010729,-0.00040975,0.0 0023768,-0.00015316,-0.00035705,0.00021770,0.00045490,-0.00009557,-0.0 0020290,0.00016570,0.00050968,-0.00111607,0.00044407,0.00053725,-0.000 13521,-0.00040614,-0.07946930,0.03360143,0.04094277,-0.16874421,-0.054 23770,0.06040744,-0.02390102,-0.03058101,0.01087641,0.00233209,0.00859 491,0.00450020,-0.01844708,-0.00041553,0.02039806,0.00056396,-0.001637 92,-0.00087914,-0.02365897,0.02792180,0.01329741,0.34538117,-0.0000841 1,0.00003997,-0.00028312,0.00044254,-0.00172112,-0.00014537,-0.0007345 5,0.00022453,0.00028701,-0.00022717,0.00053825,-0.00078386,0.00434490, 0.00570217,-0.00446036,0.00177044,-0.00010396,0.00120932,0.00008004,-0 .00004530,-0.00003041,-0.00014822,-0.00000598,-0.00015871,0.00022748,- 0.00003951,-0.00015504,-0.00015570,-0.00016607,0.00016586,-0.00082170, -0.00008188,-0.00031669,-0.00013549,-0.00002461,0.00010801,0.04083665, -0.15677909,-0.07371806,-0.05287901,-0.07460717,0.00833079,-0.02197463 ,-0.03333623,0.01138420,0.00641590,-0.01230889,-0.01700138,0.01085903, 0.00763474,-0.00519901,0.00114288,-0.00129521,-0.00111275,0.01462734,- 0.00360268,-0.00278015,0.00795832,0.35069773,0.00008632,0.00016840,0.0 0021113,-0.00052929,0.00072253,-0.00032159,-0.00035412,-0.00001065,0.0 0003301,-0.00142240,-0.00101972,-0.00066318,-0.00299286,-0.00039121,0. 00762504,-0.00069654,-0.00029746,0.00072843,-0.00018517,-0.00004834,-0 .00002739,0.00029774,-0.00008110,0.00009503,0.00023777,-0.00000953,-0. 00002955,0.00047328,0.00027377,0.00010465,0.00038003,0.00044062,-0.000 28137,-0.00034634,0.00005289,-0.00002313,0.03703955,-0.06532527,-0.075 38975,0.05349768,0.01114383,-0.05707813,0.01274736,0.01178087,-0.00015 554,0.01385261,-0.02745825,-0.02257351,0.02940557,0.00174994,-0.021021 22,-0.00037752,0.00034236,0.00051046,0.00482421,-0.00402449,0.00275223 ,-0.13896529,0.07840559,0.15482560,-0.00385053,-0.00180969,-0.00296507 ,-0.04309424,0.00163055,-0.00162924,-0.00121922,-0.00042929,0.00027482 ,0.00049452,0.00093141,-0.00077682,0.00085338,0.00148084,-0.00006396,- 0.00008357,-0.00004224,0.00035293,0.00053725,0.00013516,-0.00040616,0. 00050972,0.00111608,0.00044399,-0.00009556,0.00020290,0.00016568,-0.00 035706,-0.00021766,0.00045492,-0.00040975,-0.00023768,-0.00015313,0.00 014087,-0.00016697,-0.00010728,-0.07947068,-0.03360037,0.04094648,-0.0 2389989,0.03058150,0.01087412,-0.16874133,0.05424351,0.06040472,0.0023 3175,-0.00859502,0.00450117,0.00056396,0.00163784,-0.00087923,-0.01844 706,0.00041752,0.02039812,-0.02365977,-0.02792046,0.01329921,0.0126829 8,-0.01180253,-0.00676933,0.34537993,-0.00177044,-0.00010396,-0.001209 21,-0.00434425,0.00570261,0.00446058,0.00022712,0.00053838,0.00078378, 0.00073452,0.00022448,-0.00028700,-0.00044261,-0.00172115,0.00014546,0 .00008412,0.00003998,0.00028313,0.00013546,-0.00002463,-0.00010800,0.0 0082171,-0.00008192,0.00031666,0.00015573,-0.00016611,-0.00016584,-0.0 0022746,-0.00003949,0.00015504,0.00014824,-0.00000596,0.00015872,-0.00 008006,-0.00004529,0.00003041,-0.04083585,-0.15676858,0.07372188,0.021 97524,-0.03333874,-0.01138233,0.05288433,-0.07461089,-0.00833136,-0.00 641535,-0.01230571,0.01700069,-0.00114296,-0.00129520,0.00111290,-0.01 085638,0.00763518,0.00519662,-0.01462658,-0.00360138,0.00278026,0.0118 0007,-0.08086804,-0.00642693,-0.00796702,0.35068807,-0.00069639,0.0002 9755,0.00072851,-0.00299223,0.00039135,0.00762476,-0.00142240,0.001019 67,-0.00066334,-0.00035418,0.00001065,0.00003302,-0.00052927,-0.000722 41,-0.00032154,0.00008631,-0.00016839,0.00021113,-0.00034636,-0.000052 88,-0.00002311,0.00037995,-0.00044065,-0.00028136,0.00047327,-0.000273 76,0.00010469,0.00023779,0.00000953,-0.00002956,0.00029773,0.00008110, 0.00009501,-0.00018516,0.00004834,-0.00002740,0.03704364,0.06532917,-0 .07539822,0.01274560,-0.01177902,-0.00015400,0.05349473,-0.01114423,-0 .05707735,0.01385362,0.02745730,-0.02257640,-0.00037745,-0.00034225,0. 00051041,0.02940623,-0.00175248,-0.02102167,0.00482520,0.00402485,0.00 275180,-0.00676996,0.00643290,0.01075898,-0.13896742,-0.07841419,0.154 83588,-0.14255969,-0.04868538,-0.07340706,-0.03625268,-0.00142921,-0.0 0529949,-0.00096274,-0.00025044,0.00055695,-0.00005104,-0.00009835,-0. 00023537,-0.00013563,0.00014737,0.00017556,-0.00153297,-0.00957970,-0. 00370513,0.00021380,-0.00040615,-0.00659506,-0.00040059,0.00052702,-0. 00009124,-0.00006669,0.00009815,0.00000998,-0.00002445,-0.00004926,0.0 0010472,0.00005350,-0.00007555,-0.00001353,0.00005352,-0.00014542,-0.0 0006030,-0.00011260,0.00018620,-0.00001521,-0.00018806,0.00009214,0.00 007140,-0.00206776,0.00078885,0.00100069,-0.00001280,0.00001041,0.0000 0012,0.00002921,-0.00003001,-0.00001728,0.00006372,0.00000712,0.000032 72,-0.00003063,-0.00003090,0.00000375,0.00027542,-0.00001451,-0.000072 09,-0.00044103,-0.00027093,-0.00013113,0.18325480,-0.04734613,-0.05348 465,-0.03155279,0.00524673,0.00438476,0.00208337,-0.00046967,-0.000131 57,0.00044021,0.00009103,0.00009577,0.00003793,0.00002556,-0.00159102, -0.00014978,-0.02053600,-0.02575007,-0.01450250,0.00286623,0.00474705, 0.00299715,0.00069546,0.00012809,0.00003493,-0.00000205,0.00007043,0.0 0005980,-0.00002798,-0.00001713,0.00002737,-0.00021399,-0.00009399,0.0 0010775,0.00001205,-0.00194741,-0.00018733,0.00003626,-0.00011436,0.00 009661,-0.00005917,-0.00006126,0.00001644,0.00061978,-0.00020783,-0.00 043978,-0.00000569,-0.00000271,0.00002153,0.00000226,-0.00000852,-0.00 002161,-0.00000831,0.00006137,-0.00006522,-0.00001655,0.00002195,-0.00 001792,0.00009522,0.00000680,-0.00003054,0.00050728,0.00014044,-0.0000 4226,0.05884833,0.07435162,-0.07543788,-0.03281835,-0.08404872,0.00617 871,0.00138653,0.00642127,0.00058275,-0.00001428,-0.00022174,0.0000092 4,0.00009869,-0.00002944,0.00013937,0.00023292,-0.00006406,-0.00303209 ,-0.00626293,0.00154162,-0.01769753,-0.00372925,-0.01994297,0.00011707 ,0.00014487,0.00024968,0.00017319,0.00002272,0.00002206,0.00006926,0.0 0002393,-0.00002774,0.00003502,-0.00001458,0.00000079,-0.00004521,-0.0 0007816,-0.00006869,0.00002446,-0.00024182,0.00011768,-0.00000305,-0.0 0007143,-0.00002778,0.00067229,-0.00056620,-0.00058994,0.00001086,0.00 000038,0.00003085,-0.00002948,0.00001771,-0.00001314,-0.00004483,0.000 00506,-0.00003263,-0.00001010,0.00002586,-0.00001863,-0.00001061,0.000 07060,-0.00004158,0.00061136,0.00024910,-0.00003778,0.08750775,0.04130 252,0.09593403,-0.00153239,0.00957894,-0.00370562,-0.00013563,-0.00014 738,0.00017558,-0.00005105,0.00009834,-0.00023538,-0.00096277,0.000250 51,0.00055695,-0.03625274,0.00142957,-0.00529980,-0.14255719,0.0486811 6,-0.07341048,0.00005352,0.00014538,-0.00006031,0.00005350,0.00007555, -0.00001354,-0.00002445,0.00004927,0.00010472,-0.00006670,-0.00009814, 0.00000998,-0.00040062,-0.00052702,-0.00009121,0.00021386,0.00040571,- 0.00659506,-0.00011261,-0.00018620,-0.00001520,-0.00206779,-0.00078874 ,0.00100075,-0.00018806,-0.00009213,0.00007141,-0.00001280,-0.00001041 ,0.00000012,0.00006372,-0.00000712,0.00003272,0.00002921,0.00003001,-0 .00001729,-0.00003063,0.00003090,0.00000374,-0.00044104,0.00027093,-0. 00013115,0.00027541,0.00001450,-0.00007209,0.00089562,-0.00036053,0.00 017951,0.18325181,0.02053525,-0.02574906,0.01450478,-0.00002558,-0.001 59100,0.00014989,-0.00009103,0.00009576,-0.00003794,0.00046974,-0.0001 3161,-0.00044023,-0.00524548,0.00438456,-0.00208314,0.04734177,-0.0534 8144,0.03155198,-0.00001209,-0.00194741,0.00018748,0.00021398,-0.00009 400,-0.00010775,0.00002799,-0.00001713,-0.00002738,0.00000207,0.000070 42,-0.00005981,-0.00069543,0.00012810,-0.00003492,-0.00286750,0.004747 15,-0.00299895,-0.00003625,-0.00011434,-0.00009659,-0.00061969,-0.0002 0773,0.00043973,0.00005917,-0.00006125,-0.00001644,0.00000569,-0.00000 272,-0.00002153,0.00000831,0.00006137,0.00006522,-0.00000226,-0.000008 52,0.00002161,0.00001655,0.00002195,0.00001792,-0.00050722,0.00014043, 0.00004224,-0.00009523,0.00000680,0.00003054,0.00036051,-0.00059777,0. 00021610,-0.05884338,0.07434741,-0.00303357,0.00626515,0.00153998,0.00 013936,-0.00023281,-0.00006405,0.00000925,-0.00009870,-0.00002944,0.00 058273,0.00001426,-0.00022172,0.00617892,-0.00138648,0.00642154,-0.075 44117,0.03281757,-0.08405436,-0.00004520,0.00007831,-0.00006871,0.0000 3500,0.00001458,0.00000079,0.00006925,-0.00002394,-0.00002774,0.000173 19,-0.00002273,0.00002206,0.00011711,-0.00014487,0.00024969,-0.0176971 4,0.00372766,-0.01994313,0.00002446,0.00024183,0.00011767,0.00067234,0 .00056616,-0.00059002,-0.00000306,0.00007143,-0.00002779,0.00001086,-0 .00000038,0.00003085,-0.00004483,-0.00000506,-0.00003264,-0.00002948,- 0.00001771,-0.00001314,-0.00001010,-0.00002587,-0.00001863,0.00061139, -0.00024913,-0.00003777,-0.00001060,-0.00007060,-0.00004158,0.00017948 ,-0.00021598,0.00084703,0.08751185,-0.04130272,0.09594121||0.00000325, -0.00001189,-0.00001097,-0.00003298,-0.00000541,0.00001384,-0.00002164 ,0.00000618,-0.00002612,-0.00002123,-0.00000634,-0.00002617,-0.0000332 3,0.00000544,0.00001395,0.00000319,0.00001202,-0.00001099,0.00000260,0 .00000040,-0.00000090,-0.00000184,-0.00000246,0.00000313,-0.00000107,0 .00000071,0.00000005,-0.00000111,-0.00000068,0.,-0.00000191,0.00000248 ,0.00000320,0.00000270,-0.00000045,-0.00000101,0.00012454,-0.00000008, -0.00009652,-0.00005769,0.00003807,0.00006229,-0.00005792,-0.00003811, 0.00006223,0.00003360,0.00000006,0.00003201,0.00000029,-0.00001349,-0. 00002506,0.00000026,0.00001349,-0.00002520,-0.00002898,-0.00000003,-0. 00003929,0.00004797,0.00005117,0.00003683,0.00004827,-0.00005111,0.000 03707,-0.00000356,-0.00000184,-0.00000121,-0.00000352,0.00000188,-0.00 000117|||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:48:38 2017.