Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10936. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_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 2.07836 0.77354 -0.54811 C 2.07849 -0.77301 -0.54836 H 2.18901 1.16583 -1.57277 H 2.94283 1.15613 0.02297 H 2.18924 -1.16495 -1.57314 H 2.943 -1.15565 0.02263 C 0.64923 0.67048 1.46573 H 0.57573 1.3092 2.33124 C 0.76539 1.30243 0.09446 H 0.74856 2.40848 0.1404 C 0.64932 -0.67088 1.46548 H 0.57591 -1.30993 2.33077 C 0.76558 -1.30232 0.09399 H 0.74891 -2.4084 0.13954 C -2.28508 -0.00028 0.34291 C -0.39057 -0.77919 -0.80175 C -0.39071 0.77945 -0.80144 H -2.06393 -0.00051 1.42015 H -0.37207 -1.23323 -1.81022 H -0.37234 1.23389 -1.80973 H -3.34929 -0.00031 0.06893 O -1.68339 1.15224 -0.2768 O -1.68321 -1.15242 -0.27733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5466 estimate D2E/DX2 ! ! R2 R(1,3) 1.1028 estimate D2E/DX2 ! ! R3 R(1,4) 1.1045 estimate D2E/DX2 ! ! R4 R(1,9) 1.5545 estimate D2E/DX2 ! ! R5 R(2,5) 1.1027 estimate D2E/DX2 ! ! R6 R(2,6) 1.1045 estimate D2E/DX2 ! ! R7 R(2,13) 1.5545 estimate D2E/DX2 ! ! R8 R(7,8) 1.0782 estimate D2E/DX2 ! ! R9 R(7,9) 1.5143 estimate D2E/DX2 ! ! R10 R(7,11) 1.3414 estimate D2E/DX2 ! ! R11 R(9,10) 1.1071 estimate D2E/DX2 ! ! R12 R(9,17) 1.5533 estimate D2E/DX2 ! ! R13 R(11,12) 1.0782 estimate D2E/DX2 ! ! R14 R(11,13) 1.5143 estimate D2E/DX2 ! ! R15 R(13,14) 1.1071 estimate D2E/DX2 ! ! R16 R(13,16) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.0989 estimate D2E/DX2 ! ! R19 R(15,22) 1.4403 estimate D2E/DX2 ! ! R20 R(15,23) 1.4403 estimate D2E/DX2 ! ! R21 R(16,17) 1.5586 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8289 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2691 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.8992 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.1816 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3527 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.2387 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.8291 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.269 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.899 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.1816 estimate D2E/DX2 ! ! A11 A(5,2,13) 110.353 estimate D2E/DX2 ! ! A12 A(6,2,13) 109.2386 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.0069 estimate D2E/DX2 ! ! A14 A(8,7,11) 126.3389 estimate D2E/DX2 ! ! A15 A(9,7,11) 114.6543 estimate D2E/DX2 ! ! A16 A(1,9,7) 107.2839 estimate D2E/DX2 ! ! A17 A(1,9,10) 111.7085 estimate D2E/DX2 ! ! A18 A(1,9,17) 106.0026 estimate D2E/DX2 ! ! A19 A(7,9,10) 112.2196 estimate D2E/DX2 ! ! A20 A(7,9,17) 108.9464 estimate D2E/DX2 ! ! A21 A(10,9,17) 110.4256 estimate D2E/DX2 ! ! A22 A(7,11,12) 126.3388 estimate D2E/DX2 ! ! A23 A(7,11,13) 114.6544 estimate D2E/DX2 ! ! A24 A(12,11,13) 119.0068 estimate D2E/DX2 ! ! A25 A(2,13,11) 107.2834 estimate D2E/DX2 ! ! A26 A(2,13,14) 111.7087 estimate D2E/DX2 ! ! A27 A(2,13,16) 106.0023 estimate D2E/DX2 ! ! A28 A(11,13,14) 112.2195 estimate D2E/DX2 ! ! A29 A(11,13,16) 108.9472 estimate D2E/DX2 ! ! A30 A(14,13,16) 110.4255 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0388 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7327 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.733 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2963 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2962 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2752 estimate D2E/DX2 ! ! A37 A(13,16,17) 109.6786 estimate D2E/DX2 ! ! A38 A(13,16,19) 112.0282 estimate D2E/DX2 ! ! A39 A(13,16,23) 111.7042 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2464 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.97 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8857 estimate D2E/DX2 ! ! A43 A(9,17,16) 109.6785 estimate D2E/DX2 ! ! A44 A(9,17,20) 112.0283 estimate D2E/DX2 ! ! A45 A(9,17,22) 111.7038 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2464 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9701 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.8859 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8879 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8877 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 117.2828 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -122.2376 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.2784 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 0.0022 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 120.4818 estimate D2E/DX2 ! ! D7 D(9,1,2,5) 122.2416 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -120.4778 estimate D2E/DX2 ! ! D9 D(9,1,2,13) 0.0019 estimate D2E/DX2 ! ! D10 D(2,1,9,7) 54.7421 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 178.1195 estimate D2E/DX2 ! ! D12 D(2,1,9,17) -61.5523 estimate D2E/DX2 ! ! D13 D(3,1,9,7) 177.2637 estimate D2E/DX2 ! ! D14 D(3,1,9,10) -59.3589 estimate D2E/DX2 ! ! D15 D(3,1,9,17) 60.9693 estimate D2E/DX2 ! ! D16 D(4,1,9,7) -66.3588 estimate D2E/DX2 ! ! D17 D(4,1,9,10) 57.0185 estimate D2E/DX2 ! ! D18 D(4,1,9,17) 177.3468 estimate D2E/DX2 ! ! D19 D(1,2,13,11) -54.7447 estimate D2E/DX2 ! ! D20 D(1,2,13,14) -178.1218 estimate D2E/DX2 ! ! D21 D(1,2,13,16) 61.5502 estimate D2E/DX2 ! ! D22 D(5,2,13,11) -177.2665 estimate D2E/DX2 ! ! D23 D(5,2,13,14) 59.3564 estimate D2E/DX2 ! ! D24 D(5,2,13,16) -60.9716 estimate D2E/DX2 ! ! D25 D(6,2,13,11) 66.3559 estimate D2E/DX2 ! ! D26 D(6,2,13,14) -57.0212 estimate D2E/DX2 ! ! D27 D(6,2,13,16) -177.3492 estimate D2E/DX2 ! ! D28 D(8,7,9,1) 122.3534 estimate D2E/DX2 ! ! D29 D(8,7,9,10) -0.7092 estimate D2E/DX2 ! ! D30 D(8,7,9,17) -123.3117 estimate D2E/DX2 ! ! D31 D(11,7,9,1) -57.6545 estimate D2E/DX2 ! ! D32 D(11,7,9,10) 179.2829 estimate D2E/DX2 ! ! D33 D(11,7,9,17) 56.6804 estimate D2E/DX2 ! ! D34 D(8,7,11,12) -0.0001 estimate D2E/DX2 ! ! D35 D(8,7,11,13) 179.9923 estimate D2E/DX2 ! ! D36 D(9,7,11,12) -179.9916 estimate D2E/DX2 ! ! D37 D(9,7,11,13) 0.0008 estimate D2E/DX2 ! ! D38 D(1,9,17,16) 61.4035 estimate D2E/DX2 ! ! D39 D(1,9,17,20) -66.5611 estimate D2E/DX2 ! ! D40 D(1,9,17,22) 177.3553 estimate D2E/DX2 ! ! D41 D(7,9,17,16) -53.7622 estimate D2E/DX2 ! ! D42 D(7,9,17,20) 178.2732 estimate D2E/DX2 ! ! D43 D(7,9,17,22) 62.1895 estimate D2E/DX2 ! ! D44 D(10,9,17,16) -177.4373 estimate D2E/DX2 ! ! D45 D(10,9,17,20) 54.5981 estimate D2E/DX2 ! ! D46 D(10,9,17,22) -61.4856 estimate D2E/DX2 ! ! D47 D(7,11,13,2) 57.6541 estimate D2E/DX2 ! ! D48 D(7,11,13,14) -179.2834 estimate D2E/DX2 ! ! D49 D(7,11,13,16) -56.6807 estimate D2E/DX2 ! ! D50 D(12,11,13,2) -122.353 estimate D2E/DX2 ! ! D51 D(12,11,13,14) 0.7095 estimate D2E/DX2 ! ! D52 D(12,11,13,16) 123.3123 estimate D2E/DX2 ! ! D53 D(2,13,16,17) -61.4069 estimate D2E/DX2 ! ! D54 D(2,13,16,19) 66.5577 estimate D2E/DX2 ! ! D55 D(2,13,16,23) -177.3587 estimate D2E/DX2 ! ! D56 D(11,13,16,17) 53.7585 estimate D2E/DX2 ! ! D57 D(11,13,16,19) -178.2769 estimate D2E/DX2 ! ! D58 D(11,13,16,23) -62.1933 estimate D2E/DX2 ! ! D59 D(14,13,16,17) 177.434 estimate D2E/DX2 ! ! D60 D(14,13,16,19) -54.6014 estimate D2E/DX2 ! ! D61 D(14,13,16,23) 61.4822 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.2833 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.8361 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.2975 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.2811 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.8382 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.2996 estimate D2E/DX2 ! ! D68 D(13,16,17,9) 0.0025 estimate D2E/DX2 ! ! D69 D(13,16,17,20) 126.7248 estimate D2E/DX2 ! ! D70 D(13,16,17,22) -120.1411 estimate D2E/DX2 ! ! D71 D(19,16,17,9) -126.7197 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0026 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1367 estimate D2E/DX2 ! ! D74 D(23,16,17,9) 120.1466 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1312 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.003 estimate D2E/DX2 ! ! D77 D(13,16,23,15) 103.9828 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8071 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.0711 estimate D2E/DX2 ! ! D80 D(9,17,22,15) -103.9875 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8022 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.0664 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 2.078360 0.773538 -0.548108 2 6 0 2.078488 -0.773013 -0.548361 3 1 0 2.189011 1.165830 -1.572766 4 1 0 2.942829 1.156131 0.022971 5 1 0 2.189242 -1.164954 -1.573140 6 1 0 2.942999 -1.155648 0.022626 7 6 0 0.649230 0.670475 1.465726 8 1 0 0.575731 1.309204 2.331238 9 6 0 0.765387 1.302427 0.094456 10 1 0 0.748563 2.408482 0.140404 11 6 0 0.649320 -0.670881 1.465483 12 1 0 0.575908 -1.309932 2.330765 13 6 0 0.765581 -1.302324 0.093987 14 1 0 0.748914 -2.408397 0.139538 15 6 0 -2.285084 -0.000282 0.342907 16 6 0 -0.390574 -0.779190 -0.801750 17 6 0 -0.390714 0.779445 -0.801439 18 1 0 -2.063929 -0.000508 1.420153 19 1 0 -0.372068 -1.233228 -1.810220 20 1 0 -0.372335 1.233889 -1.809728 21 1 0 -3.349285 -0.000305 0.068927 22 8 0 -1.683387 1.152239 -0.276803 23 8 0 -1.683206 -1.152421 -0.277330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546551 0.000000 3 H 1.102751 2.195617 0.000000 4 H 1.104452 2.189772 1.764855 0.000000 5 H 2.195618 1.102749 2.330784 2.915973 0.000000 6 H 2.189771 1.104452 2.915996 2.311779 1.764853 7 C 2.471551 2.860591 3.442199 2.752817 3.869773 8 H 3.291727 3.858238 4.226639 3.309786 4.895819 9 C 1.554513 2.538681 2.196587 2.183522 3.300941 10 H 2.217082 3.516391 2.560083 2.529225 4.216780 11 C 2.860603 2.471542 3.869769 3.267874 3.442194 12 H 3.858253 3.291716 4.895820 4.124281 4.226623 13 C 2.538676 1.554511 3.300909 3.284730 2.196587 14 H 3.516389 2.217082 4.216748 4.187208 2.560071 15 C 4.520216 4.520203 5.004712 5.363835 5.004727 16 C 2.927616 2.482038 3.321419 3.941726 2.720167 17 C 2.482043 2.927650 2.720151 3.454570 3.321503 18 H 4.650995 4.650960 5.329672 5.325181 5.329653 19 H 3.409492 2.794514 3.517242 4.478635 2.573165 20 H 2.794551 3.409580 2.573184 3.788818 3.517399 21 H 5.517146 5.517141 5.893025 6.397668 5.893053 22 O 3.790483 4.234624 4.083524 4.635920 4.695437 23 O 4.234621 3.790481 4.695371 5.178783 4.083520 6 7 8 9 10 6 H 0.000000 7 C 3.267819 0.000000 8 H 4.124214 1.078187 0.000000 9 C 3.284705 1.514344 2.244818 0.000000 10 H 4.187176 2.187925 2.457242 1.107137 0.000000 11 C 2.752780 1.341356 2.162333 2.405646 3.353828 12 H 3.309748 2.162332 2.619136 3.444038 4.319039 13 C 2.183519 2.405648 3.444040 2.604751 3.711135 14 H 2.529240 3.353828 4.319039 3.711134 4.816879 15 C 5.363796 3.212606 3.721891 3.326282 3.878939 16 C 3.454566 2.885163 3.887255 2.544123 3.513764 17 C 3.941740 2.496677 3.320892 1.553289 2.199723 18 H 5.325106 2.795269 3.084352 3.385283 3.918048 19 H 3.788801 3.924150 4.951157 3.369145 4.280514 20 H 4.478711 3.477014 4.248776 2.219240 2.537537 21 H 6.397640 4.288253 4.715784 4.316050 4.753916 22 O 5.178750 2.951204 3.454002 2.481307 2.768861 23 O 4.635920 3.435324 4.238752 3.487135 4.332209 11 12 13 14 15 11 C 0.000000 12 H 1.078188 0.000000 13 C 1.514344 2.244818 0.000000 14 H 2.187924 2.457241 1.107136 0.000000 15 C 3.212570 3.721833 3.326234 3.878856 0.000000 16 C 2.496689 3.320907 1.553290 2.199721 2.346509 17 C 2.885143 3.887230 2.544124 3.513762 2.346516 18 H 2.795206 3.084241 3.385198 3.917906 1.099713 19 H 3.477024 4.248800 2.219239 2.537554 3.133008 20 H 3.924148 4.951149 3.369178 4.280547 3.132990 21 H 4.288226 4.715737 4.316017 4.753854 1.098903 22 O 3.435236 4.238645 3.487092 4.332154 1.440272 23 O 2.951263 3.454065 2.481311 2.768838 1.440269 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 2.888480 2.888502 0.000000 19 H 1.106121 2.251408 3.849325 0.000000 20 H 2.251408 1.106121 3.849332 2.467117 0.000000 21 H 3.180992 3.180989 1.864927 3.730297 3.730256 22 O 2.382720 1.444030 2.086456 3.124320 2.018758 23 O 1.444027 2.382715 2.086457 2.018753 3.124276 21 22 23 21 H 0.000000 22 O 2.055019 0.000000 23 O 2.055014 2.304660 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 -2.040031 -0.773231 -0.537607 2 6 0 -2.040019 0.773320 -0.537520 3 1 0 -2.155192 -1.165288 -1.561858 4 1 0 -2.902033 -1.155872 0.037158 5 1 0 -2.155212 1.165496 -1.561720 6 1 0 -2.901994 1.155907 0.037321 7 6 0 -0.602111 -0.670739 1.469989 8 1 0 -0.524891 -1.309665 2.335032 9 6 0 -0.724313 -1.302379 0.099101 10 1 0 -0.707389 -2.408446 0.144733 11 6 0 -0.602080 0.670617 1.470041 12 1 0 -0.524831 1.309471 2.335134 13 6 0 -0.724272 1.302372 0.099204 14 1 0 -0.707305 2.408433 0.144924 15 6 0 2.327333 0.000000 0.334513 16 6 0 0.427913 0.779330 -0.801688 17 6 0 0.427912 -0.779305 -0.801720 18 1 0 2.110885 0.000010 1.412715 19 1 0 0.405044 1.233591 -1.809968 20 1 0 0.405089 -1.233526 -1.810018 21 1 0 3.390327 -0.000012 0.055888 22 8 0 1.722830 -1.152330 -0.282816 23 8 0 1.722857 1.152330 -0.282837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267724 1.1685033 1.0611403 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 387.9877320746 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) = -0.114056283877 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271159 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867850 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858614 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.122501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159090 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 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 4.122500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773292 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899110 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862707 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862709 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865742 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483925 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483921 Mulliken charges: 1 1 C -0.271159 2 C -0.271159 3 H 0.132150 4 H 0.141386 5 H 0.132150 6 H 0.141386 7 C -0.159081 8 H 0.145401 9 C -0.122501 10 H 0.141026 11 C -0.159090 12 H 0.145401 13 C -0.122500 14 H 0.141026 15 C 0.226708 16 C 0.100890 17 C 0.100891 18 H 0.116079 19 H 0.137293 20 H 0.137291 21 H 0.134258 22 O -0.483925 23 O -0.483921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002377 2 C 0.002377 7 C -0.013680 9 C 0.018525 11 C -0.013690 13 C 0.018526 15 C 0.477044 16 C 0.238183 17 C 0.238182 22 O -0.483925 23 O -0.483921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2729 Y= 0.0001 Z= -0.0431 Tot= 2.2733 N-N= 3.879877320746D+02 E-N=-6.995776921349D+02 KE=-3.767439768078D+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 0.000000699 0.000001820 0.000021755 2 6 0.000001116 -0.000001091 0.000022126 3 1 0.000000958 -0.000000864 0.000005425 4 1 -0.000003813 -0.000000853 0.000001584 5 1 0.000000957 0.000000737 0.000004559 6 1 -0.000003453 0.000000658 0.000001609 7 6 -0.000016191 0.000007039 -0.000002982 8 1 -0.000001790 -0.000000911 -0.000002643 9 6 -0.000014076 0.000001566 -0.000009770 10 1 -0.000000648 -0.000000832 -0.000000583 11 6 -0.000015844 -0.000007390 -0.000002646 12 1 -0.000001760 0.000000921 -0.000002788 13 6 -0.000014508 -0.000001431 -0.000009980 14 1 -0.000000590 0.000000381 -0.000000551 15 6 0.000050092 0.000000797 0.000035735 16 6 -0.000032610 -0.000007717 -0.000036125 17 6 -0.000032350 0.000007979 -0.000036107 18 1 -0.000056321 0.000000163 -0.000373221 19 1 0.000004085 0.000003725 -0.000000638 20 1 0.000004105 -0.000003843 -0.000000728 21 1 0.000384799 0.000000101 0.000095210 22 8 -0.000126541 -0.000216158 0.000144962 23 8 -0.000126316 0.000215201 0.000145800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384799 RMS 0.000083222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396385 RMS 0.000057459 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50960 RFO step: Lambda=-2.27125555D-06 EMin= 3.63877853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121659 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R2 2.08390 -0.00001 0.00000 -0.00002 -0.00002 2.08388 R3 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R4 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R5 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R6 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R7 2.93760 -0.00001 0.00000 -0.00006 -0.00006 2.93754 R8 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R9 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R10 2.53480 -0.00001 0.00000 0.00003 0.00003 2.53483 R11 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R12 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R13 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R14 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R17 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R18 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07545 R19 2.72172 -0.00026 0.00000 -0.00080 -0.00080 2.72092 R20 2.72171 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R21 2.94539 -0.00005 0.00000 0.00007 0.00007 2.94547 R22 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R23 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R24 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R25 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 A1 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A2 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A3 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A4 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A5 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A6 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A7 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A8 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A9 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A10 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A11 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A12 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A13 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A14 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A15 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00109 A16 1.87246 0.00000 0.00000 -0.00003 -0.00003 1.87242 A17 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A18 1.85009 0.00002 0.00000 0.00033 0.00033 1.85043 A19 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A20 1.90147 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A21 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A22 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A23 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A24 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A25 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A26 1.94969 0.00001 0.00000 0.00001 0.00001 1.94970 A27 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A28 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A29 1.90149 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A30 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92727 A31 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A32 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91522 A33 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A34 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A35 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A36 1.85485 0.00014 0.00000 0.00018 0.00018 1.85504 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A38 1.95526 0.00002 0.00000 0.00034 0.00034 1.95560 A39 1.94961 -0.00004 0.00000 -0.00074 -0.00074 1.94886 A40 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A41 1.83207 -0.00002 0.00000 -0.00019 -0.00019 1.83188 A42 1.81315 0.00004 0.00000 0.00035 0.00035 1.81349 A43 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A44 1.95526 0.00002 0.00000 0.00034 0.00034 1.95561 A45 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94885 A46 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A47 1.83207 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A48 1.81315 0.00004 0.00000 0.00034 0.00035 1.81350 A49 1.90045 -0.00006 0.00000 -0.00033 -0.00033 1.90012 A50 1.90045 -0.00006 0.00000 -0.00033 -0.00033 1.90012 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 2.04697 0.00000 0.00000 -0.00002 -0.00002 2.04695 D3 -2.13345 0.00000 0.00000 -0.00007 -0.00007 -2.13352 D4 -2.04690 0.00000 0.00000 -0.00003 -0.00003 -2.04692 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 2.10280 0.00000 0.00000 -0.00008 -0.00008 2.10273 D7 2.13352 0.00000 0.00000 0.00003 0.00003 2.13355 D8 -2.10273 0.00000 0.00000 0.00003 0.00003 -2.10270 D9 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D10 0.95543 0.00000 0.00000 0.00003 0.00003 0.95546 D11 3.10877 0.00000 0.00000 0.00000 0.00000 3.10877 D12 -1.07429 0.00002 0.00000 0.00020 0.00020 -1.07409 D13 3.09384 0.00000 0.00000 0.00008 0.00008 3.09392 D14 -1.03601 0.00000 0.00000 0.00005 0.00005 -1.03596 D15 1.06412 0.00001 0.00000 0.00025 0.00025 1.06437 D16 -1.15818 0.00000 0.00000 0.00007 0.00007 -1.15811 D17 0.99516 0.00000 0.00000 0.00004 0.00004 0.99520 D18 3.09529 0.00002 0.00000 0.00024 0.00024 3.09553 D19 -0.95548 0.00000 0.00000 -0.00001 -0.00001 -0.95548 D20 -3.10881 0.00000 0.00000 0.00002 0.00002 -3.10879 D21 1.07425 -0.00002 0.00000 -0.00018 -0.00018 1.07407 D22 -3.09388 0.00000 0.00000 -0.00006 -0.00006 -3.09394 D23 1.03596 0.00000 0.00000 -0.00003 -0.00003 1.03594 D24 -1.06416 -0.00001 0.00000 -0.00023 -0.00023 -1.06439 D25 1.15813 0.00000 0.00000 -0.00004 -0.00004 1.15808 D26 -0.99521 0.00000 0.00000 -0.00002 -0.00002 -0.99522 D27 -3.09533 -0.00002 0.00000 -0.00022 -0.00022 -3.09555 D28 2.13547 0.00000 0.00000 0.00003 0.00003 2.13550 D29 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D30 -2.15220 0.00001 0.00000 0.00027 0.00027 -2.15193 D31 -1.00626 -0.00001 0.00000 0.00000 0.00000 -1.00626 D32 3.12908 -0.00001 0.00000 0.00002 0.00002 3.12909 D33 0.98926 0.00000 0.00000 0.00023 0.00023 0.98950 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14146 0.00000 0.00000 -0.00005 -0.00005 3.14140 D36 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14140 D37 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 1.07169 -0.00001 0.00000 -0.00018 -0.00018 1.07151 D39 -1.16171 -0.00002 0.00000 -0.00068 -0.00068 -1.16239 D40 3.09543 -0.00005 0.00000 -0.00086 -0.00086 3.09458 D41 -0.93833 0.00000 0.00000 -0.00018 -0.00018 -0.93851 D42 3.11145 -0.00001 0.00000 -0.00069 -0.00069 3.11077 D43 1.08541 -0.00005 0.00000 -0.00086 -0.00086 1.08455 D44 -3.09687 0.00001 0.00000 0.00002 0.00002 -3.09684 D45 0.95292 0.00000 0.00000 -0.00048 -0.00048 0.95244 D46 -1.07313 -0.00003 0.00000 -0.00065 -0.00065 -1.07377 D47 1.00625 0.00001 0.00000 0.00001 0.00001 1.00627 D48 -3.12909 0.00001 0.00000 0.00000 0.00000 -3.12909 D49 -0.98926 0.00000 0.00000 -0.00022 -0.00022 -0.98949 D50 -2.13546 0.00000 0.00000 -0.00004 -0.00004 -2.13550 D51 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D52 2.15221 -0.00001 0.00000 -0.00028 -0.00028 2.15193 D53 -1.07175 0.00001 0.00000 0.00023 0.00023 -1.07153 D54 1.16165 0.00002 0.00000 0.00073 0.00073 1.16238 D55 -3.09549 0.00005 0.00000 0.00090 0.00090 -3.09459 D56 0.93826 0.00001 0.00000 0.00023 0.00023 0.93849 D57 -3.11152 0.00001 0.00000 0.00073 0.00073 -3.11079 D58 -1.08548 0.00005 0.00000 0.00090 0.00090 -1.08458 D59 3.09681 -0.00001 0.00000 0.00002 0.00002 3.09682 D60 -0.95297 0.00000 0.00000 0.00052 0.00052 -0.95246 D61 1.07307 0.00003 0.00000 0.00069 0.00069 1.07375 D62 1.64555 0.00000 0.00000 -0.00161 -0.00161 1.64395 D63 -2.42315 -0.00003 0.00000 -0.00160 -0.00160 -2.42474 D64 -0.42407 -0.00004 0.00000 -0.00176 -0.00176 -0.42583 D65 -1.64551 0.00000 0.00000 0.00159 0.00159 -1.64393 D66 2.42318 0.00003 0.00000 0.00158 0.00158 2.42476 D67 0.42411 0.00004 0.00000 0.00174 0.00174 0.42585 D68 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D69 2.21176 0.00002 0.00000 0.00057 0.00057 2.21233 D70 -2.09686 0.00005 0.00000 0.00096 0.00096 -2.09590 D71 -2.21168 -0.00002 0.00000 -0.00063 -0.00063 -2.21230 D72 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D73 1.97461 0.00003 0.00000 0.00036 0.00036 1.97497 D74 2.09695 -0.00005 0.00000 -0.00102 -0.00102 2.09593 D75 -1.97451 -0.00003 0.00000 -0.00042 -0.00042 -1.97493 D76 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D77 1.81484 -0.00002 0.00000 -0.00146 -0.00146 1.81338 D78 -0.25843 0.00000 0.00000 -0.00095 -0.00095 -0.25939 D79 -2.35744 0.00000 0.00000 -0.00123 -0.00123 -2.35867 D80 -1.81492 0.00002 0.00000 0.00151 0.00151 -1.81341 D81 0.25835 0.00000 0.00000 0.00100 0.00100 0.25935 D82 2.35735 0.00000 0.00000 0.00128 0.00128 2.35863 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008153 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.135510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078365 0.773531 -0.547725 2 6 0 2.078495 -0.772994 -0.547998 3 1 0 2.189810 1.165856 -1.572275 4 1 0 2.942389 1.156099 0.024037 5 1 0 2.190023 -1.164939 -1.572684 6 1 0 2.942575 -1.155616 0.023642 7 6 0 0.647870 0.670473 1.465069 8 1 0 0.573733 1.309204 2.330520 9 6 0 0.764963 1.302421 0.093874 10 1 0 0.748108 2.408474 0.139819 11 6 0 0.647979 -0.670900 1.464824 12 1 0 0.573945 -1.309958 2.330043 13 6 0 0.765173 -1.302329 0.093400 14 1 0 0.748491 -2.408401 0.138942 15 6 0 -2.283106 -0.000262 0.344074 16 6 0 -0.390699 -0.779220 -0.802659 17 6 0 -0.390831 0.779454 -0.802368 18 1 0 -2.059615 -0.000455 1.420233 19 1 0 -0.372508 -1.233455 -1.811045 20 1 0 -0.372735 1.234068 -1.810583 21 1 0 -3.347307 -0.000294 0.072591 22 8 0 -1.683161 1.151984 -0.276866 23 8 0 -1.682977 -1.152163 -0.277326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 H 1.102743 2.195603 0.000000 4 H 1.104449 2.189734 1.764847 0.000000 5 H 2.195604 1.102742 2.330795 2.915954 0.000000 6 H 2.189733 1.104449 2.915963 2.311715 1.764846 7 C 2.471493 2.860546 3.442157 2.752676 3.869744 8 H 3.291680 3.858202 4.226590 3.309658 4.895792 9 C 1.554477 2.538644 2.196564 2.183454 3.300921 10 H 2.217056 3.516356 2.560053 2.529174 4.216760 11 C 2.860549 2.471488 3.869740 3.267738 3.442155 12 H 3.858206 3.291675 4.895790 4.124152 4.226584 13 C 2.538643 1.554478 3.300909 3.284654 2.196568 14 H 3.516358 2.217060 4.216749 4.187129 2.560054 15 C 4.518461 4.518459 5.003919 5.361474 5.003930 16 C 2.927850 2.482299 3.321845 3.941873 2.720633 17 C 2.482299 2.927860 2.720620 3.454730 3.321875 18 H 4.647019 4.647010 5.326631 5.320435 5.326631 19 H 3.410388 2.795483 3.518405 4.479513 2.574504 20 H 2.795496 3.410417 2.574505 3.789717 3.518459 21 H 5.515570 5.515571 5.892805 6.395301 5.892822 22 O 3.790207 4.234278 4.083892 4.635329 4.695618 23 O 4.234278 3.790212 4.695592 5.178118 4.083901 6 7 8 9 10 6 H 0.000000 7 C 3.267718 0.000000 8 H 4.124128 1.078184 0.000000 9 C 3.284642 1.514346 2.244816 0.000000 10 H 4.187114 2.187918 2.457229 1.107135 0.000000 11 C 2.752658 1.341372 2.162349 2.405657 3.353835 12 H 3.309639 2.162349 2.619163 3.444048 4.319046 13 C 2.183454 2.405656 3.444047 2.604750 3.711133 14 H 2.529183 3.353834 4.319045 3.711132 4.816876 15 C 5.361461 3.208915 3.717822 3.324201 3.877111 16 C 3.454731 2.884931 3.886960 2.544122 3.513765 17 C 3.941876 2.496406 3.320543 1.553256 2.199683 18 H 5.320410 2.789736 3.078693 3.381561 3.914806 19 H 3.789711 3.924160 4.951065 3.369454 4.280806 20 H 4.479537 3.476948 4.248551 2.219456 2.537634 21 H 6.395293 4.283732 4.710370 4.313732 4.751748 22 O 5.178104 2.949558 3.452065 2.480603 2.768296 23 O 4.635335 3.433772 4.236972 3.486428 4.331550 11 12 13 14 15 11 C 0.000000 12 H 1.078184 0.000000 13 C 1.514346 2.244816 0.000000 14 H 2.187917 2.457227 1.107135 0.000000 15 C 3.208909 3.717811 3.324187 3.877086 0.000000 16 C 2.496411 3.320549 1.553256 2.199681 2.345843 17 C 2.884928 3.886956 2.544123 3.513764 2.345845 18 H 2.789722 3.078667 3.381536 3.914764 1.099121 19 H 3.476950 4.248556 2.219452 2.537633 3.133000 20 H 3.924163 4.951066 3.369465 4.280815 3.132992 21 H 4.283729 4.710364 4.313724 4.751731 1.098283 22 O 3.433745 4.236940 3.486414 4.331532 1.439851 23 O 2.949587 3.452097 2.480610 2.768294 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 2.886695 2.886702 0.000000 19 H 1.106120 2.251570 3.848087 0.000000 20 H 2.251569 1.106120 3.848088 2.467523 0.000000 21 H 3.180302 3.180300 1.863945 3.730711 3.730694 22 O 2.382534 1.443969 2.085660 3.124394 2.018971 23 O 1.443968 2.382531 2.085664 2.018968 3.124373 21 22 23 21 H 0.000000 22 O 2.054081 0.000000 23 O 2.054078 2.304147 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 -2.040281 -0.773250 -0.536364 2 6 0 -2.040279 0.773275 -0.536336 3 1 0 -2.156577 -1.165366 -1.560455 4 1 0 -2.901638 -1.155856 0.039381 5 1 0 -2.156593 1.165429 -1.560410 6 1 0 -2.901628 1.155859 0.039438 7 6 0 -0.600323 -0.670705 1.469698 8 1 0 -0.522171 -1.309611 2.334666 9 6 0 -0.723920 -1.302376 0.098946 10 1 0 -0.706944 -2.408440 0.144596 11 6 0 -0.600319 0.670668 1.469714 12 1 0 -0.522161 1.309552 2.334699 13 6 0 -0.723909 1.302374 0.098979 14 1 0 -0.706919 2.408436 0.144657 15 6 0 2.325404 0.000000 0.335057 16 6 0 0.427690 0.779342 -0.802609 17 6 0 0.427690 -0.779332 -0.802621 18 1 0 2.106978 0.000002 1.412256 19 1 0 0.404793 1.233775 -1.810810 20 1 0 0.404812 -1.233748 -1.810829 21 1 0 3.388316 -0.000005 0.058571 22 8 0 1.722446 -1.152074 -0.283278 23 8 0 1.722457 1.152073 -0.283289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270243 1.1691477 1.0616807 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 388.0296843233 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000183 -0.000003 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) = -0.114057263829 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000002944 0.000011256 0.000009940 2 6 -0.000003053 -0.000011454 0.000010643 3 1 -0.000002318 -0.000000432 0.000000957 4 1 0.000003366 0.000001715 0.000001196 5 1 -0.000002648 0.000000416 0.000000853 6 1 0.000003328 -0.000001839 0.000001072 7 6 0.000020591 -0.000005899 0.000024807 8 1 0.000000929 -0.000000579 -0.000000030 9 6 0.000030677 0.000005470 -0.000013204 10 1 0.000001547 0.000002373 -0.000002968 11 6 0.000019362 0.000006079 0.000025016 12 1 0.000001067 0.000000627 -0.000000029 13 6 0.000031264 -0.000005515 -0.000013561 14 1 0.000001867 -0.000002408 -0.000003083 15 6 -0.000121265 0.000000493 0.000092291 16 6 0.000055769 -0.000036487 -0.000061075 17 6 0.000055590 0.000036877 -0.000060334 18 1 -0.000033228 -0.000000244 -0.000032328 19 1 -0.000000117 0.000013045 0.000023544 20 1 0.000000085 -0.000012947 0.000023665 21 1 0.000028927 0.000000032 0.000038024 22 8 -0.000044603 0.000049535 -0.000033132 23 8 -0.000044190 -0.000050113 -0.000032263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121265 RMS 0.000029839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104363 RMS 0.000020021 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.80D-07 DEPred=-1.14D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-03 DXNew= 5.0454D-01 1.9523D-02 Trust test= 8.63D-01 RLast= 6.51D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01302 0.01623 Eigenvalues --- 0.01902 0.01919 0.02756 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05624 0.06869 0.07316 Eigenvalues --- 0.07634 0.07795 0.07843 0.07857 0.08442 Eigenvalues --- 0.08526 0.08797 0.09469 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21386 0.23584 0.24175 Eigenvalues --- 0.25529 0.25731 0.26970 0.27401 0.28075 Eigenvalues --- 0.29264 0.30713 0.32905 0.32906 0.33014 Eigenvalues --- 0.33131 0.33194 0.33201 0.33380 0.33380 Eigenvalues --- 0.33758 0.35834 0.36214 0.36214 0.36369 Eigenvalues --- 0.38970 0.45382 0.51001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.08173502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87852 0.12148 Iteration 1 RMS(Cart)= 0.00022174 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R2 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R3 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R4 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R5 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R6 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R7 2.93754 -0.00001 0.00001 -0.00003 -0.00003 2.93751 R8 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R9 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R10 2.53483 0.00001 0.00000 0.00001 0.00000 2.53483 R11 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R12 2.93523 0.00005 0.00001 0.00015 0.00015 2.93538 R13 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R14 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00001 0.00015 0.00015 2.93538 R17 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R18 2.07545 -0.00004 0.00014 -0.00032 -0.00018 2.07527 R19 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R20 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R21 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R23 2.72870 0.00010 0.00001 0.00021 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R25 2.72871 0.00010 0.00001 0.00021 0.00022 2.72893 A1 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A2 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A3 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A4 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 A5 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A6 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A7 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A8 1.92454 0.00000 0.00000 0.00001 0.00002 1.92455 A9 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A10 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A11 1.92604 0.00000 0.00000 -0.00002 -0.00003 1.92602 A12 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A13 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A14 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A15 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A16 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A17 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A18 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A19 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A20 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A21 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A22 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A23 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A24 2.07706 0.00000 0.00000 0.00000 0.00001 2.07706 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00011 1.87230 A26 1.94970 0.00000 0.00000 -0.00003 -0.00003 1.94966 A27 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A28 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A29 1.90120 0.00002 0.00003 0.00010 0.00014 1.90134 A30 1.92727 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A31 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02513 A32 1.91522 0.00002 0.00000 0.00007 0.00007 1.91530 A33 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A34 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A35 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A36 1.85504 -0.00005 -0.00002 -0.00012 -0.00015 1.85489 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A39 1.94886 0.00003 0.00009 0.00014 0.00023 1.94909 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A41 1.83188 -0.00001 0.00002 -0.00006 -0.00004 1.83184 A42 1.81349 -0.00001 -0.00004 0.00001 -0.00004 1.81346 A43 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95561 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A45 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A46 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A47 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A48 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A49 1.90012 0.00004 0.00004 0.00006 0.00010 1.90022 A50 1.90012 0.00004 0.00004 0.00006 0.00011 1.90022 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.04695 0.00000 0.00000 0.00000 0.00000 2.04696 D3 -2.13352 0.00000 0.00001 0.00002 0.00003 -2.13349 D4 -2.04692 0.00000 0.00000 -0.00002 -0.00002 -2.04694 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 2.10273 0.00000 0.00001 0.00001 0.00002 2.10275 D7 2.13355 0.00000 0.00000 -0.00004 -0.00004 2.13351 D8 -2.10270 0.00000 0.00000 -0.00003 -0.00003 -2.10273 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 0.95546 0.00001 0.00000 0.00009 0.00009 0.95555 D11 3.10877 0.00000 0.00000 0.00001 0.00001 3.10878 D12 -1.07409 -0.00001 -0.00002 0.00000 -0.00002 -1.07411 D13 3.09392 0.00001 -0.00001 0.00007 0.00006 3.09398 D14 -1.03596 0.00000 -0.00001 -0.00001 -0.00002 -1.03597 D15 1.06437 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D16 -1.15811 0.00001 -0.00001 0.00007 0.00006 -1.15804 D17 0.99520 0.00000 -0.00001 -0.00001 -0.00002 0.99519 D18 3.09553 -0.00001 -0.00003 -0.00002 -0.00005 3.09548 D19 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D20 -3.10879 0.00000 0.00000 0.00000 0.00000 -3.10879 D21 1.07407 0.00001 0.00002 0.00001 0.00003 1.07410 D22 -3.09394 -0.00001 0.00001 -0.00006 -0.00005 -3.09399 D23 1.03594 0.00000 0.00000 0.00002 0.00003 1.03596 D24 -1.06439 0.00001 0.00003 0.00003 0.00006 -1.06433 D25 1.15808 -0.00001 0.00001 -0.00006 -0.00005 1.15803 D26 -0.99522 0.00000 0.00000 0.00003 0.00003 -0.99520 D27 -3.09555 0.00001 0.00003 0.00003 0.00006 -3.09549 D28 2.13550 -0.00001 0.00000 -0.00009 -0.00010 2.13541 D29 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01232 D30 -2.15193 0.00000 -0.00003 -0.00005 -0.00008 -2.15200 D31 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D32 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D33 0.98950 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D36 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14142 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.07151 0.00000 0.00002 -0.00001 0.00001 1.07152 D39 -1.16239 0.00000 0.00008 0.00007 0.00015 -1.16224 D40 3.09458 0.00000 0.00010 -0.00002 0.00008 3.09466 D41 -0.93851 0.00001 0.00002 0.00005 0.00008 -0.93844 D42 3.11077 0.00001 0.00008 0.00013 0.00022 3.11099 D43 1.08455 0.00001 0.00010 0.00004 0.00015 1.08470 D44 -3.09684 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D45 0.95244 0.00000 0.00006 0.00005 0.00011 0.95255 D46 -1.07377 0.00000 0.00008 -0.00004 0.00004 -1.07373 D47 1.00627 0.00001 0.00000 0.00009 0.00009 1.00635 D48 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D49 -0.98949 0.00000 0.00003 0.00004 0.00006 -0.98942 D50 -2.13550 0.00001 0.00000 0.00009 0.00010 -2.13540 D51 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D52 2.15193 0.00000 0.00003 0.00004 0.00008 2.15201 D53 -1.07153 0.00000 -0.00003 0.00002 0.00000 -1.07153 D54 1.16238 0.00000 -0.00009 -0.00006 -0.00014 1.16223 D55 -3.09459 0.00000 -0.00011 0.00004 -0.00007 -3.09467 D56 0.93849 -0.00001 -0.00003 -0.00004 -0.00007 0.93843 D57 -3.11079 -0.00001 -0.00009 -0.00012 -0.00021 -3.11099 D58 -1.08458 -0.00001 -0.00011 -0.00003 -0.00013 -1.08471 D59 3.09682 0.00000 0.00000 0.00004 0.00004 3.09686 D60 -0.95246 0.00000 -0.00006 -0.00004 -0.00010 -0.95256 D61 1.07375 0.00000 -0.00008 0.00005 -0.00003 1.07372 D62 1.64395 0.00000 0.00020 -0.00019 0.00001 1.64396 D63 -2.42474 0.00000 0.00019 -0.00032 -0.00013 -2.42487 D64 -0.42583 0.00001 0.00021 -0.00024 -0.00003 -0.42586 D65 -1.64393 0.00000 -0.00019 0.00018 -0.00002 -1.64394 D66 2.42476 0.00000 -0.00019 0.00031 0.00012 2.42488 D67 0.42585 -0.00001 -0.00021 0.00023 0.00002 0.42587 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.21233 -0.00001 -0.00007 -0.00007 -0.00014 2.21219 D70 -2.09590 -0.00003 -0.00012 -0.00013 -0.00024 -2.09614 D71 -2.21230 0.00001 0.00008 0.00005 0.00013 -2.21218 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.97497 -0.00002 -0.00004 -0.00006 -0.00011 1.97486 D74 2.09593 0.00003 0.00012 0.00010 0.00023 2.09616 D75 -1.97493 0.00002 0.00005 0.00004 0.00009 -1.97484 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.81338 0.00000 0.00018 -0.00014 0.00004 1.81342 D78 -0.25939 0.00000 0.00012 -0.00014 -0.00003 -0.25941 D79 -2.35867 0.00000 0.00015 -0.00007 0.00008 -2.35859 D80 -1.81341 0.00000 -0.00018 0.00016 -0.00002 -1.81343 D81 0.25935 0.00000 -0.00012 0.00017 0.00005 0.25939 D82 2.35863 0.00000 -0.00016 0.00010 -0.00006 2.35857 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.005499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1044 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5545 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1044 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5545 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0782 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5143 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1071 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5533 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4399 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2681 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.1818 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3539 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.2361 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8302 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.268 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.1817 -DE/DX = 0.0 ! ! A11 A(5,2,13) 110.3542 -DE/DX = 0.0 ! ! A12 A(6,2,13) 109.236 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.0068 -DE/DX = 0.0 ! ! A14 A(8,7,11) 126.3393 -DE/DX = 0.0 ! ! A15 A(9,7,11) 114.6539 -DE/DX = 0.0 ! ! A16 A(1,9,7) 107.2819 -DE/DX = 0.0 ! ! A17 A(1,9,10) 111.7091 -DE/DX = 0.0 ! ! A18 A(1,9,17) 106.0216 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.2189 -DE/DX = 0.0 ! ! A20 A(7,9,17) 108.9306 -DE/DX = 0.0 ! ! A21 A(10,9,17) 110.4249 -DE/DX = 0.0 ! ! A22 A(7,11,12) 126.3393 -DE/DX = 0.0 ! ! A23 A(7,11,13) 114.6539 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.0068 -DE/DX = 0.0 ! ! A25 A(2,13,11) 107.2816 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.7093 -DE/DX = 0.0 ! ! A27 A(2,13,16) 106.0216 -DE/DX = 0.0 ! ! A28 A(11,13,14) 112.2189 -DE/DX = 0.0 ! ! A29 A(11,13,16) 108.931 -DE/DX = 0.0 ! ! A30 A(14,13,16) 110.4247 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0433 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7343 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7347 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2874 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2872 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2858 -DE/DX = -0.0001 ! ! A37 A(13,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(13,16,19) 112.0477 -DE/DX = 0.0 ! ! A39 A(13,16,23) 111.6616 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9593 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9056 -DE/DX = 0.0 ! ! A43 A(9,17,16) 109.6781 -DE/DX = 0.0 ! ! A44 A(9,17,20) 112.048 -DE/DX = 0.0 ! ! A45 A(9,17,22) 111.661 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9594 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9057 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8688 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8688 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 117.2818 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -122.2417 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -117.2799 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.4774 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 122.2433 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.4758 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0006 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 54.744 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 178.1197 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -61.5406 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 177.2685 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -59.3559 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 60.9838 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -66.3547 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 57.021 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 177.3607 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -54.745 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -178.1205 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 61.5399 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -177.2698 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 59.3548 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -60.9848 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 66.3534 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -57.0221 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -177.3617 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 122.3553 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -0.7063 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -123.2963 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -57.6545 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 179.2839 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 56.6939 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 0.0002 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 179.9892 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -179.9892 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -0.0001 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 61.3931 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -66.6003 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 177.3062 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -53.7727 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) 178.2339 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 62.1404 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -177.4359 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 54.5708 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -61.5228 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 57.6549 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -179.2834 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -56.6934 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -122.3552 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) 0.7065 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 123.2965 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -61.3939 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 66.5993 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -177.3072 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 53.7717 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) -178.2351 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -62.1416 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 177.4349 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -54.5719 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 61.5216 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.1913 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9275 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3984 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1901 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9285 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3993 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) 0.0007 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 126.7574 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -120.0862 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -126.7557 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1574 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 120.0882 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1551 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0013 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 103.899 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8617 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1418 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -103.9009 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8596 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.1398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078365 0.773531 -0.547725 2 6 0 2.078495 -0.772994 -0.547998 3 1 0 2.189810 1.165856 -1.572275 4 1 0 2.942389 1.156099 0.024037 5 1 0 2.190023 -1.164939 -1.572684 6 1 0 2.942575 -1.155616 0.023642 7 6 0 0.647870 0.670473 1.465069 8 1 0 0.573733 1.309204 2.330520 9 6 0 0.764963 1.302421 0.093874 10 1 0 0.748108 2.408474 0.139819 11 6 0 0.647979 -0.670900 1.464824 12 1 0 0.573945 -1.309958 2.330043 13 6 0 0.765173 -1.302329 0.093400 14 1 0 0.748491 -2.408401 0.138942 15 6 0 -2.283106 -0.000262 0.344074 16 6 0 -0.390699 -0.779220 -0.802659 17 6 0 -0.390831 0.779454 -0.802368 18 1 0 -2.059615 -0.000455 1.420233 19 1 0 -0.372508 -1.233455 -1.811045 20 1 0 -0.372735 1.234068 -1.810583 21 1 0 -3.347307 -0.000294 0.072591 22 8 0 -1.683161 1.151984 -0.276866 23 8 0 -1.682977 -1.152163 -0.277326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 H 1.102743 2.195603 0.000000 4 H 1.104449 2.189734 1.764847 0.000000 5 H 2.195604 1.102742 2.330795 2.915954 0.000000 6 H 2.189733 1.104449 2.915963 2.311715 1.764846 7 C 2.471493 2.860546 3.442157 2.752676 3.869744 8 H 3.291680 3.858202 4.226590 3.309658 4.895792 9 C 1.554477 2.538644 2.196564 2.183454 3.300921 10 H 2.217056 3.516356 2.560053 2.529174 4.216760 11 C 2.860549 2.471488 3.869740 3.267738 3.442155 12 H 3.858206 3.291675 4.895790 4.124152 4.226584 13 C 2.538643 1.554478 3.300909 3.284654 2.196568 14 H 3.516358 2.217060 4.216749 4.187129 2.560054 15 C 4.518461 4.518459 5.003919 5.361474 5.003930 16 C 2.927850 2.482299 3.321845 3.941873 2.720633 17 C 2.482299 2.927860 2.720620 3.454730 3.321875 18 H 4.647019 4.647010 5.326631 5.320435 5.326631 19 H 3.410388 2.795483 3.518405 4.479513 2.574504 20 H 2.795496 3.410417 2.574505 3.789717 3.518459 21 H 5.515570 5.515571 5.892805 6.395301 5.892822 22 O 3.790207 4.234278 4.083892 4.635329 4.695618 23 O 4.234278 3.790212 4.695592 5.178118 4.083901 6 7 8 9 10 6 H 0.000000 7 C 3.267718 0.000000 8 H 4.124128 1.078184 0.000000 9 C 3.284642 1.514346 2.244816 0.000000 10 H 4.187114 2.187918 2.457229 1.107135 0.000000 11 C 2.752658 1.341372 2.162349 2.405657 3.353835 12 H 3.309639 2.162349 2.619163 3.444048 4.319046 13 C 2.183454 2.405656 3.444047 2.604750 3.711133 14 H 2.529183 3.353834 4.319045 3.711132 4.816876 15 C 5.361461 3.208915 3.717822 3.324201 3.877111 16 C 3.454731 2.884931 3.886960 2.544122 3.513765 17 C 3.941876 2.496406 3.320543 1.553256 2.199683 18 H 5.320410 2.789736 3.078693 3.381561 3.914806 19 H 3.789711 3.924160 4.951065 3.369454 4.280806 20 H 4.479537 3.476948 4.248551 2.219456 2.537634 21 H 6.395293 4.283732 4.710370 4.313732 4.751748 22 O 5.178104 2.949558 3.452065 2.480603 2.768296 23 O 4.635335 3.433772 4.236972 3.486428 4.331550 11 12 13 14 15 11 C 0.000000 12 H 1.078184 0.000000 13 C 1.514346 2.244816 0.000000 14 H 2.187917 2.457227 1.107135 0.000000 15 C 3.208909 3.717811 3.324187 3.877086 0.000000 16 C 2.496411 3.320549 1.553256 2.199681 2.345843 17 C 2.884928 3.886956 2.544123 3.513764 2.345845 18 H 2.789722 3.078667 3.381536 3.914764 1.099121 19 H 3.476950 4.248556 2.219452 2.537633 3.133000 20 H 3.924163 4.951066 3.369465 4.280815 3.132992 21 H 4.283729 4.710364 4.313724 4.751731 1.098283 22 O 3.433745 4.236940 3.486414 4.331532 1.439851 23 O 2.949587 3.452097 2.480610 2.768294 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 2.886695 2.886702 0.000000 19 H 1.106120 2.251570 3.848087 0.000000 20 H 2.251569 1.106120 3.848088 2.467523 0.000000 21 H 3.180302 3.180300 1.863945 3.730711 3.730694 22 O 2.382534 1.443969 2.085660 3.124394 2.018971 23 O 1.443968 2.382531 2.085664 2.018968 3.124373 21 22 23 21 H 0.000000 22 O 2.054081 0.000000 23 O 2.054078 2.304147 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 -2.040281 -0.773250 -0.536364 2 6 0 -2.040279 0.773275 -0.536336 3 1 0 -2.156577 -1.165366 -1.560455 4 1 0 -2.901638 -1.155856 0.039381 5 1 0 -2.156593 1.165429 -1.560410 6 1 0 -2.901628 1.155859 0.039438 7 6 0 -0.600323 -0.670705 1.469698 8 1 0 -0.522171 -1.309611 2.334666 9 6 0 -0.723920 -1.302376 0.098946 10 1 0 -0.706944 -2.408440 0.144596 11 6 0 -0.600319 0.670668 1.469714 12 1 0 -0.522161 1.309552 2.334699 13 6 0 -0.723909 1.302374 0.098979 14 1 0 -0.706919 2.408436 0.144657 15 6 0 2.325404 0.000000 0.335057 16 6 0 0.427690 0.779342 -0.802609 17 6 0 0.427690 -0.779332 -0.802621 18 1 0 2.106978 0.000002 1.412256 19 1 0 0.404793 1.233775 -1.810810 20 1 0 0.404812 -1.233748 -1.810829 21 1 0 3.388316 -0.000005 0.058571 22 8 0 1.722446 -1.152074 -0.283278 23 8 0 1.722457 1.152073 -0.283289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270243 1.1691477 1.0616807 ********************************************************************** 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 -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271149 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867849 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858618 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858971 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 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 4.122509 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773308 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899164 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884022 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862664 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865796 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483807 Mulliken charges: 1 1 C -0.271150 2 C -0.271149 3 H 0.132151 4 H 0.141382 5 H 0.132151 6 H 0.141382 7 C -0.159111 8 H 0.145406 9 C -0.122508 10 H 0.141029 11 C -0.159115 12 H 0.145406 13 C -0.122509 14 H 0.141029 15 C 0.226692 16 C 0.100836 17 C 0.100837 18 H 0.115978 19 H 0.137337 20 H 0.137336 21 H 0.134204 22 O -0.483809 23 O -0.483807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002383 2 C 0.002384 7 C -0.013705 9 C 0.018521 11 C -0.013709 13 C 0.018520 15 C 0.476875 16 C 0.238174 17 C 0.238174 22 O -0.483809 23 O -0.483807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0412 Tot= 2.2766 N-N= 3.880296843233D+02 E-N=-6.996563696786D+02 KE=-3.767653214653D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|ST4215|19-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.0783651454,0.7735313188,-0.5477247908|C,2.078494 8782,-0.7729938256,-0.5479983415|H,2.1898096441,1.1658556662,-1.572275 4436|H,2.9423892929,1.1560987943,0.024036535|H,2.1900228666,-1.1649388 911,-1.5726843296|H,2.9425749347,-1.1556163818,0.0236424647|C,0.647869 5361,0.6704727911,1.4650687215|H,0.5737331899,1.3092041797,2.330519975 9|C,0.7649631207,1.3024209601,0.0938739178|H,0.7481082073,2.408474267, 0.139818585|C,0.6479793325,-0.6708996728,1.4648243166|H,0.5739451964,- 1.3099584556,2.3300427097|C,0.7651727191,-1.3023287956,0.0933997273|H, 0.748491188,-2.4084013138,0.1389416936|C,-2.2831063084,-0.0002620417,0 .3440735731|C,-0.390698946,-0.7792204494,-0.8026591914|C,-0.3908309674 ,0.7794535423,-0.8023675434|H,-2.0596146715,-0.0004545155,1.4202329992 |H,-0.3725075187,-1.2334552817,-1.8110447284|H,-0.3727348007,1.2340678 232,-1.8105834065|H,-3.3473068066,-0.0002941161,0.0725911169|O,-1.6831 608435,1.1519840665,-0.2768662356|O,-1.682977389,-1.1521626684,-0.2773 263254||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=3.607e-0 09|RMSF=2.984e-005|Dipole=0.8954459,0.0000703,-0.0204408|PG=C01 [X(C9H 12O2)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:48:08 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0783651454,0.7735313188,-0.5477247908 C,0,2.0784948782,-0.7729938256,-0.5479983415 H,0,2.1898096441,1.1658556662,-1.5722754436 H,0,2.9423892929,1.1560987943,0.024036535 H,0,2.1900228666,-1.1649388911,-1.5726843296 H,0,2.9425749347,-1.1556163818,0.0236424647 C,0,0.6478695361,0.6704727911,1.4650687215 H,0,0.5737331899,1.3092041797,2.3305199759 C,0,0.7649631207,1.3024209601,0.0938739178 H,0,0.7481082073,2.408474267,0.139818585 C,0,0.6479793325,-0.6708996728,1.4648243166 H,0,0.5739451964,-1.3099584556,2.3300427097 C,0,0.7651727191,-1.3023287956,0.0933997273 H,0,0.748491188,-2.4084013138,0.1389416936 C,0,-2.2831063084,-0.0002620417,0.3440735731 C,0,-0.390698946,-0.7792204494,-0.8026591914 C,0,-0.3908309674,0.7794535423,-0.8023675434 H,0,-2.0596146715,-0.0004545155,1.4202329992 H,0,-0.3725075187,-1.2334552817,-1.8110447284 H,0,-0.3727348007,1.2340678232,-1.8105834065 H,0,-3.3473068066,-0.0002941161,0.0725911169 O,0,-1.6831608435,1.1519840665,-0.2768662356 O,0,-1.682977389,-1.1521626684,-0.2773263254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1027 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1044 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5545 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1027 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1044 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5545 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0782 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5143 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5533 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.5143 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4399 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4398 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8301 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2681 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.9 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.1818 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.3539 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.2361 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.8302 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.268 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.9 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.1817 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 110.3542 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 109.236 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 119.0068 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 126.3393 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 114.6539 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 107.2819 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 111.7091 calculate D2E/DX2 analytically ! ! A18 A(1,9,17) 106.0216 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.2189 calculate D2E/DX2 analytically ! ! A20 A(7,9,17) 108.9306 calculate D2E/DX2 analytically ! ! A21 A(10,9,17) 110.4249 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 126.3393 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 114.6539 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.0068 calculate D2E/DX2 analytically ! ! A25 A(2,13,11) 107.2816 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 111.7093 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 106.0216 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 112.2189 calculate D2E/DX2 analytically ! ! A29 A(11,13,16) 108.931 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 110.4247 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0433 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7343 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7347 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2874 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2872 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2858 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 109.6782 calculate D2E/DX2 analytically ! ! A38 A(13,16,19) 112.0477 calculate D2E/DX2 analytically ! ! A39 A(13,16,23) 111.6616 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2569 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9593 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9056 calculate D2E/DX2 analytically ! ! A43 A(9,17,16) 109.6781 calculate D2E/DX2 analytically ! ! A44 A(9,17,20) 112.048 calculate D2E/DX2 analytically ! ! A45 A(9,17,22) 111.661 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2568 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9594 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9057 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8688 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.8688 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 117.2818 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -122.2417 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -117.2799 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0009 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 120.4774 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 122.2433 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -120.4758 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 54.744 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 178.1197 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,17) -61.5406 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,7) 177.2685 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -59.3559 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,17) 60.9838 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,7) -66.3547 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,10) 57.021 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,17) 177.3607 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -54.745 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -178.1205 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 61.5399 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) -177.2698 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) 59.3548 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -60.9848 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,11) 66.3534 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,14) -57.0221 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -177.3617 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,1) 122.3553 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -0.7063 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,17) -123.2963 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,1) -57.6545 calculate D2E/DX2 analytically ! ! D32 D(11,7,9,10) 179.2839 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,17) 56.6939 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,13) 179.9892 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) -179.9892 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(1,9,17,16) 61.3931 calculate D2E/DX2 analytically ! ! D39 D(1,9,17,20) -66.6003 calculate D2E/DX2 analytically ! ! D40 D(1,9,17,22) 177.3062 calculate D2E/DX2 analytically ! ! D41 D(7,9,17,16) -53.7727 calculate D2E/DX2 analytically ! ! D42 D(7,9,17,20) 178.2339 calculate D2E/DX2 analytically ! ! D43 D(7,9,17,22) 62.1404 calculate D2E/DX2 analytically ! ! D44 D(10,9,17,16) -177.4359 calculate D2E/DX2 analytically ! ! D45 D(10,9,17,20) 54.5708 calculate D2E/DX2 analytically ! ! D46 D(10,9,17,22) -61.5228 calculate D2E/DX2 analytically ! ! D47 D(7,11,13,2) 57.6549 calculate D2E/DX2 analytically ! ! D48 D(7,11,13,14) -179.2834 calculate D2E/DX2 analytically ! ! D49 D(7,11,13,16) -56.6934 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,2) -122.3552 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) 0.7065 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,16) 123.2965 calculate D2E/DX2 analytically ! ! D53 D(2,13,16,17) -61.3939 calculate D2E/DX2 analytically ! ! D54 D(2,13,16,19) 66.5993 calculate D2E/DX2 analytically ! ! D55 D(2,13,16,23) -177.3072 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,17) 53.7717 calculate D2E/DX2 analytically ! ! D57 D(11,13,16,19) -178.2351 calculate D2E/DX2 analytically ! ! D58 D(11,13,16,23) -62.1416 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 177.4349 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,19) -54.5719 calculate D2E/DX2 analytically ! ! D61 D(14,13,16,23) 61.5216 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.1913 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9275 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3984 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.1901 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.9285 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.3993 calculate D2E/DX2 analytically ! ! D68 D(13,16,17,9) 0.0007 calculate D2E/DX2 analytically ! ! D69 D(13,16,17,20) 126.7574 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,22) -120.0862 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,9) -126.7557 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1574 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,9) 120.0882 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1551 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0013 calculate D2E/DX2 analytically ! ! D77 D(13,16,23,15) 103.899 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8617 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.1418 calculate D2E/DX2 analytically ! ! D80 D(9,17,22,15) -103.9009 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.8596 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.1398 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 2.078365 0.773531 -0.547725 2 6 0 2.078495 -0.772994 -0.547998 3 1 0 2.189810 1.165856 -1.572275 4 1 0 2.942389 1.156099 0.024037 5 1 0 2.190023 -1.164939 -1.572684 6 1 0 2.942575 -1.155616 0.023642 7 6 0 0.647870 0.670473 1.465069 8 1 0 0.573733 1.309204 2.330520 9 6 0 0.764963 1.302421 0.093874 10 1 0 0.748108 2.408474 0.139819 11 6 0 0.647979 -0.670900 1.464824 12 1 0 0.573945 -1.309958 2.330043 13 6 0 0.765173 -1.302329 0.093400 14 1 0 0.748491 -2.408401 0.138942 15 6 0 -2.283106 -0.000262 0.344074 16 6 0 -0.390699 -0.779220 -0.802659 17 6 0 -0.390831 0.779454 -0.802368 18 1 0 -2.059615 -0.000455 1.420233 19 1 0 -0.372508 -1.233455 -1.811045 20 1 0 -0.372735 1.234068 -1.810583 21 1 0 -3.347307 -0.000294 0.072591 22 8 0 -1.683161 1.151984 -0.276866 23 8 0 -1.682977 -1.152163 -0.277326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 H 1.102743 2.195603 0.000000 4 H 1.104449 2.189734 1.764847 0.000000 5 H 2.195604 1.102742 2.330795 2.915954 0.000000 6 H 2.189733 1.104449 2.915963 2.311715 1.764846 7 C 2.471493 2.860546 3.442157 2.752676 3.869744 8 H 3.291680 3.858202 4.226590 3.309658 4.895792 9 C 1.554477 2.538644 2.196564 2.183454 3.300921 10 H 2.217056 3.516356 2.560053 2.529174 4.216760 11 C 2.860549 2.471488 3.869740 3.267738 3.442155 12 H 3.858206 3.291675 4.895790 4.124152 4.226584 13 C 2.538643 1.554478 3.300909 3.284654 2.196568 14 H 3.516358 2.217060 4.216749 4.187129 2.560054 15 C 4.518461 4.518459 5.003919 5.361474 5.003930 16 C 2.927850 2.482299 3.321845 3.941873 2.720633 17 C 2.482299 2.927860 2.720620 3.454730 3.321875 18 H 4.647019 4.647010 5.326631 5.320435 5.326631 19 H 3.410388 2.795483 3.518405 4.479513 2.574504 20 H 2.795496 3.410417 2.574505 3.789717 3.518459 21 H 5.515570 5.515571 5.892805 6.395301 5.892822 22 O 3.790207 4.234278 4.083892 4.635329 4.695618 23 O 4.234278 3.790212 4.695592 5.178118 4.083901 6 7 8 9 10 6 H 0.000000 7 C 3.267718 0.000000 8 H 4.124128 1.078184 0.000000 9 C 3.284642 1.514346 2.244816 0.000000 10 H 4.187114 2.187918 2.457229 1.107135 0.000000 11 C 2.752658 1.341372 2.162349 2.405657 3.353835 12 H 3.309639 2.162349 2.619163 3.444048 4.319046 13 C 2.183454 2.405656 3.444047 2.604750 3.711133 14 H 2.529183 3.353834 4.319045 3.711132 4.816876 15 C 5.361461 3.208915 3.717822 3.324201 3.877111 16 C 3.454731 2.884931 3.886960 2.544122 3.513765 17 C 3.941876 2.496406 3.320543 1.553256 2.199683 18 H 5.320410 2.789736 3.078693 3.381561 3.914806 19 H 3.789711 3.924160 4.951065 3.369454 4.280806 20 H 4.479537 3.476948 4.248551 2.219456 2.537634 21 H 6.395293 4.283732 4.710370 4.313732 4.751748 22 O 5.178104 2.949558 3.452065 2.480603 2.768296 23 O 4.635335 3.433772 4.236972 3.486428 4.331550 11 12 13 14 15 11 C 0.000000 12 H 1.078184 0.000000 13 C 1.514346 2.244816 0.000000 14 H 2.187917 2.457227 1.107135 0.000000 15 C 3.208909 3.717811 3.324187 3.877086 0.000000 16 C 2.496411 3.320549 1.553256 2.199681 2.345843 17 C 2.884928 3.886956 2.544123 3.513764 2.345845 18 H 2.789722 3.078667 3.381536 3.914764 1.099121 19 H 3.476950 4.248556 2.219452 2.537633 3.133000 20 H 3.924163 4.951066 3.369465 4.280815 3.132992 21 H 4.283729 4.710364 4.313724 4.751731 1.098283 22 O 3.433745 4.236940 3.486414 4.331532 1.439851 23 O 2.949587 3.452097 2.480610 2.768294 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 2.886695 2.886702 0.000000 19 H 1.106120 2.251570 3.848087 0.000000 20 H 2.251569 1.106120 3.848088 2.467523 0.000000 21 H 3.180302 3.180300 1.863945 3.730711 3.730694 22 O 2.382534 1.443969 2.085660 3.124394 2.018971 23 O 1.443968 2.382531 2.085664 2.018968 3.124373 21 22 23 21 H 0.000000 22 O 2.054081 0.000000 23 O 2.054078 2.304147 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 -2.040281 -0.773250 -0.536364 2 6 0 -2.040279 0.773275 -0.536336 3 1 0 -2.156577 -1.165366 -1.560455 4 1 0 -2.901638 -1.155856 0.039381 5 1 0 -2.156593 1.165429 -1.560410 6 1 0 -2.901628 1.155859 0.039438 7 6 0 -0.600323 -0.670705 1.469698 8 1 0 -0.522171 -1.309611 2.334666 9 6 0 -0.723920 -1.302376 0.098946 10 1 0 -0.706944 -2.408440 0.144596 11 6 0 -0.600319 0.670668 1.469714 12 1 0 -0.522161 1.309552 2.334699 13 6 0 -0.723909 1.302374 0.098979 14 1 0 -0.706919 2.408436 0.144657 15 6 0 2.325404 0.000000 0.335057 16 6 0 0.427690 0.779342 -0.802609 17 6 0 0.427690 -0.779332 -0.802621 18 1 0 2.106978 0.000002 1.412256 19 1 0 0.404793 1.233775 -1.810810 20 1 0 0.404812 -1.233748 -1.810829 21 1 0 3.388316 -0.000005 0.058571 22 8 0 1.722446 -1.152074 -0.283278 23 8 0 1.722457 1.152073 -0.283289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270243 1.1691477 1.0616807 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 388.0296843233 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_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) = -0.114057263828 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 -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271149 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867849 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858618 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858971 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 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 4.122509 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773308 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899164 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884022 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862664 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865796 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483807 Mulliken charges: 1 1 C -0.271150 2 C -0.271149 3 H 0.132151 4 H 0.141382 5 H 0.132151 6 H 0.141382 7 C -0.159111 8 H 0.145406 9 C -0.122508 10 H 0.141029 11 C -0.159115 12 H 0.145406 13 C -0.122509 14 H 0.141029 15 C 0.226692 16 C 0.100836 17 C 0.100837 18 H 0.115978 19 H 0.137337 20 H 0.137336 21 H 0.134204 22 O -0.483809 23 O -0.483807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002383 2 C 0.002384 7 C -0.013705 9 C 0.018521 11 C -0.013709 13 C 0.018520 15 C 0.476875 16 C 0.238174 17 C 0.238174 22 O -0.483809 23 O -0.483807 APT charges: 1 1 C -0.278387 2 C -0.278386 3 H 0.128526 4 H 0.137285 5 H 0.128526 6 H 0.137285 7 C -0.180139 8 H 0.162878 9 C -0.121302 10 H 0.125637 11 C -0.180144 12 H 0.162879 13 C -0.121303 14 H 0.125637 15 C 0.472304 16 C 0.267561 17 C 0.267559 18 H 0.044684 19 H 0.093288 20 H 0.093286 21 H 0.108844 22 O -0.648271 23 O -0.648272 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012576 2 C -0.012576 7 C -0.017260 9 C 0.004335 11 C -0.017265 13 C 0.004334 15 C 0.625831 16 C 0.360849 17 C 0.360845 22 O -0.648271 23 O -0.648272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0412 Tot= 2.2766 N-N= 3.880296843233D+02 E-N=-6.996563696746D+02 KE=-3.767653214711D+01 Exact polarizability: 67.198 0.000 75.387 4.157 0.000 58.121 Approx polarizability: 46.580 0.000 61.817 5.056 0.000 43.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7880 -4.3197 -4.0260 -0.0031 0.0303 0.1378 Low frequencies --- 101.2417 184.9695 224.0644 Diagonal vibrational polarizability: 11.8185299 6.1691027 12.4178836 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 -- 101.2416 184.9695 224.0644 Red. masses -- 4.5765 2.5953 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3341 7.2427 0.0615 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 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 3 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 4 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 5 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 6 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 7 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 8 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 9 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 10 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 11 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 12 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 13 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 14 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 15 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 16 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 17 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 18 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 19 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 20 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 21 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 22 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 23 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 4 5 6 A A A Frequencies -- 238.7566 317.5313 352.4805 Red. masses -- 4.0586 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6760 0.7880 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 -0.07 0.00 0.02 0.04 0.15 -0.04 -0.09 0.00 0.14 3 1 -0.17 0.00 0.03 -0.12 0.12 0.07 -0.33 -0.01 0.18 4 1 -0.02 0.00 0.11 -0.05 0.26 0.10 0.04 0.01 0.36 5 1 -0.17 0.00 0.03 0.12 0.12 -0.07 -0.33 0.01 0.18 6 1 -0.02 0.00 0.11 0.05 0.26 -0.10 0.04 -0.01 0.36 7 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 -0.13 0.00 -0.07 8 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 -0.33 0.00 -0.05 9 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 0.03 0.00 -0.09 10 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 0.06 0.00 -0.13 11 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 -0.13 0.00 -0.07 12 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 -0.33 0.00 -0.05 13 6 -0.03 0.00 -0.10 0.07 -0.04 -0.03 0.03 0.00 -0.09 14 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 0.06 0.00 -0.13 15 6 0.07 0.00 -0.04 0.00 0.11 0.00 0.08 0.00 0.02 16 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 0.08 -0.01 -0.03 17 6 0.00 0.00 -0.05 0.05 -0.19 0.06 0.08 0.01 -0.03 18 1 0.43 0.00 0.04 0.00 -0.02 0.00 0.07 0.00 0.02 19 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 0.12 0.00 -0.03 20 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 0.12 0.00 -0.03 21 1 -0.02 0.00 -0.38 0.00 0.31 0.00 0.09 0.00 0.03 22 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 0.08 0.00 0.01 23 8 -0.11 0.03 0.21 -0.20 0.05 0.12 0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.9613 457.2794 527.7062 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3355 3.0826 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 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 0.03 0.00 3 1 0.05 0.11 0.01 0.12 0.00 0.07 0.21 0.08 -0.05 4 1 0.10 0.08 0.04 0.19 0.01 0.10 -0.12 0.03 -0.20 5 1 -0.05 0.11 -0.01 0.12 0.00 0.07 -0.21 0.08 0.05 6 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 0.12 0.03 0.20 7 6 0.23 0.02 -0.04 -0.07 0.00 0.03 0.13 -0.12 0.10 8 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 -0.02 0.14 9 6 0.08 0.03 -0.04 0.17 -0.02 0.01 -0.08 -0.06 0.13 10 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 -0.13 -0.06 0.05 11 6 -0.23 0.02 0.04 -0.07 0.00 0.03 -0.13 -0.12 -0.10 12 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 -0.02 -0.14 13 6 -0.08 0.03 0.04 0.17 0.02 0.01 0.08 -0.06 -0.13 14 1 0.03 0.03 0.03 0.27 0.02 0.03 0.13 -0.06 -0.05 15 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 0.02 0.00 16 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 0.11 0.02 -0.07 17 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 -0.11 0.02 0.07 18 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 19 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 0.23 -0.04 -0.10 20 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 -0.23 -0.04 0.10 21 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 -0.13 0.00 22 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 -0.10 0.09 -0.04 23 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 0.10 0.09 0.04 10 11 12 A A A Frequencies -- 589.2135 621.6409 689.9708 Red. masses -- 4.2537 6.6807 6.7975 Frc consts -- 0.8701 1.5211 1.9066 IR Inten -- 0.1714 2.2247 0.1012 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 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 0.03 0.01 0.01 3 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 0.09 0.03 -0.01 4 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 -0.01 -0.02 -0.06 5 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 0.09 -0.03 -0.01 6 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 -0.01 0.02 -0.06 7 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 8 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 -0.08 0.01 0.02 9 6 0.15 0.01 0.09 0.01 0.36 0.00 0.01 -0.03 0.01 10 1 0.17 0.01 -0.08 0.04 0.34 -0.01 0.08 -0.02 0.02 11 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 12 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 -0.08 -0.01 0.02 13 6 -0.15 0.01 -0.09 0.01 -0.36 0.00 0.01 0.03 0.01 14 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 0.08 0.02 0.02 15 6 0.00 -0.07 0.00 0.02 0.00 0.01 0.22 0.00 0.20 16 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 -0.13 -0.07 -0.10 17 6 0.05 0.09 0.04 0.09 0.05 -0.19 -0.13 0.07 -0.10 18 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.59 0.00 0.26 19 1 0.00 0.11 -0.03 0.09 0.19 -0.07 0.06 0.16 0.00 20 1 0.00 0.11 0.03 0.09 -0.19 -0.07 0.06 -0.16 0.00 21 1 0.00 -0.01 0.00 0.02 0.00 0.01 0.17 0.00 -0.11 22 8 0.01 -0.06 0.03 0.01 -0.01 0.02 -0.05 0.37 -0.01 23 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 -0.05 -0.37 -0.01 13 14 15 A A A Frequencies -- 753.8534 787.0404 834.8566 Red. masses -- 5.4743 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6046 21.4328 55.5835 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 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 3 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 4 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 5 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 6 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 7 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 8 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 9 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 10 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 11 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 12 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 13 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 14 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 17 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 18 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 20 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 21 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 22 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 23 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 893.6466 912.4535 924.7064 Red. masses -- 2.9563 2.4791 3.1966 Frc consts -- 1.3910 1.2161 1.6104 IR Inten -- 30.9558 17.2927 12.8158 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 0.09 -0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.06 0.03 3 1 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 4 1 -0.25 0.04 -0.22 -0.08 0.21 0.03 0.12 -0.18 0.08 5 1 -0.13 0.01 0.02 -0.08 0.15 0.05 0.08 -0.16 -0.02 6 1 0.25 0.04 0.22 -0.08 -0.21 0.03 -0.12 -0.18 -0.08 7 6 0.02 -0.03 0.13 0.02 0.00 0.03 0.01 -0.09 0.08 8 1 -0.07 0.12 0.24 -0.13 0.09 0.12 -0.01 -0.21 -0.03 9 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 10 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 11 6 -0.02 -0.03 -0.13 0.02 0.00 0.03 -0.01 -0.09 -0.08 12 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 13 6 0.03 0.03 -0.03 -0.07 0.10 0.07 -0.01 0.26 0.02 14 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 15 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 16 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 17 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 18 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 20 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 21 1 0.00 0.32 0.00 0.05 0.00 0.06 0.00 -0.28 0.00 22 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 23 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 19 20 21 A A A Frequencies -- 954.6667 965.7152 966.1957 Red. masses -- 1.5863 2.2656 1.8349 Frc consts -- 0.8518 1.2449 1.0093 IR Inten -- 5.6118 1.0101 0.4162 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 -0.03 0.00 0.07 -0.11 0.14 -0.06 -0.04 0.00 -0.12 3 1 -0.26 0.03 -0.02 -0.07 -0.18 -0.02 0.41 -0.11 0.08 4 1 0.16 0.01 0.17 -0.08 -0.11 -0.04 -0.11 -0.04 -0.16 5 1 0.26 0.03 0.02 -0.08 0.18 -0.02 -0.41 -0.11 -0.08 6 1 -0.16 0.01 -0.17 -0.08 0.11 -0.04 0.11 -0.04 0.16 7 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.10 -0.01 -0.08 8 1 0.57 0.10 0.07 0.06 0.09 0.09 0.33 -0.19 -0.24 9 6 0.00 -0.02 -0.01 0.06 -0.08 0.04 -0.03 0.04 0.02 10 1 0.02 -0.01 0.01 0.54 -0.06 0.13 -0.01 0.03 0.00 11 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.10 -0.01 0.08 12 1 -0.57 0.10 -0.07 0.06 -0.09 0.09 -0.33 -0.19 0.24 13 6 0.00 -0.02 0.01 0.06 0.08 0.04 0.03 0.04 -0.02 14 1 -0.02 -0.01 -0.01 0.54 0.06 0.13 0.01 0.03 0.00 15 6 0.00 0.03 0.00 0.05 0.00 -0.02 0.00 0.07 0.00 16 6 0.00 0.00 0.02 -0.03 -0.06 -0.03 0.01 -0.01 0.01 17 6 0.00 0.00 -0.02 -0.03 0.06 -0.03 -0.01 -0.01 -0.01 18 1 0.00 -0.03 0.00 -0.14 0.00 -0.04 0.00 -0.07 0.00 19 1 0.02 0.06 0.05 -0.05 -0.11 -0.05 0.09 -0.01 0.00 20 1 -0.02 0.06 -0.05 -0.05 0.11 -0.05 -0.09 -0.01 0.00 21 1 0.00 0.06 0.00 0.09 0.00 0.22 0.00 0.19 0.00 22 8 -0.01 -0.01 0.00 0.01 -0.03 0.02 -0.01 -0.03 -0.01 23 8 0.01 -0.01 0.00 0.01 0.03 0.02 0.01 -0.03 0.01 22 23 24 A A A Frequencies -- 988.7002 1000.3088 1034.8301 Red. masses -- 1.8858 1.7079 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1554 14.3268 3.5327 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 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 3 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 4 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 5 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 6 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 7 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 8 1 -0.19 -0.07 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 9 6 0.00 0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 10 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 11 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 12 1 0.19 -0.07 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 13 6 0.00 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 14 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 15 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 16 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 17 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 18 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 19 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 20 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 21 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 22 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 23 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1049.8258 1062.0708 1067.9597 Red. masses -- 2.2840 1.6432 1.2995 Frc consts -- 1.4831 1.0921 0.8732 IR Inten -- 2.2171 2.9306 4.4661 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 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 3 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 4 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 5 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 6 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 7 6 0.00 0.00 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 8 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 9 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 10 1 0.03 0.02 -0.04 -0.45 0.00 0.04 0.28 0.01 0.06 11 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.01 12 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 13 6 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 14 1 0.03 -0.02 -0.04 0.45 0.00 -0.04 -0.28 0.01 -0.06 15 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 16 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 17 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 18 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 19 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 20 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 21 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 22 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 23 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 28 29 30 A A A Frequencies -- 1081.8230 1086.5752 1108.9105 Red. masses -- 2.9922 1.5282 1.5151 Frc consts -- 2.0632 1.0630 1.0977 IR Inten -- 14.2285 14.3037 40.2063 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 0.00 0.02 0.01 0.02 0.02 -0.02 0.04 0.04 0.02 3 1 -0.04 0.08 -0.03 -0.20 0.29 -0.11 0.00 0.01 0.00 4 1 0.03 0.01 0.02 0.24 -0.32 0.11 -0.08 0.14 -0.04 5 1 0.04 0.08 0.03 -0.20 -0.29 -0.11 0.00 -0.01 0.00 6 1 -0.03 0.01 -0.02 0.24 0.32 0.11 -0.08 -0.14 -0.04 7 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 0.03 8 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 -0.08 -0.22 -0.12 9 6 0.03 0.01 0.02 0.02 0.02 -0.02 -0.07 -0.01 -0.03 10 1 0.29 0.01 0.23 -0.01 0.02 0.19 0.30 -0.02 -0.30 11 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 12 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 -0.08 0.22 -0.12 13 6 -0.03 0.01 -0.02 0.02 -0.02 -0.02 -0.07 0.01 -0.03 14 1 -0.29 0.01 -0.23 -0.01 -0.02 0.19 0.30 0.02 -0.30 15 6 0.00 -0.19 0.00 0.08 0.00 0.09 -0.07 0.00 -0.02 16 6 0.19 0.01 0.10 -0.09 0.04 -0.01 -0.05 -0.05 0.01 17 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 -0.05 0.05 0.01 18 1 0.00 -0.18 0.00 0.15 0.00 0.08 0.06 0.00 0.00 19 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 0.04 0.38 0.20 20 1 -0.06 -0.25 0.05 -0.24 -0.16 0.06 0.04 -0.38 0.20 21 1 0.00 0.57 0.00 0.06 0.00 0.05 -0.07 0.00 -0.12 22 8 0.09 0.06 0.08 0.02 -0.06 -0.01 0.05 -0.01 0.01 23 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1115.2660 1115.6031 1144.4440 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6759 0.9117 0.3452 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 0.04 0.08 0.03 -0.01 0.01 0.09 0.03 0.00 -0.03 3 1 0.09 -0.10 0.04 -0.01 -0.32 0.06 -0.12 0.32 -0.08 4 1 -0.07 0.07 -0.03 -0.12 0.41 0.01 0.10 -0.27 0.04 5 1 0.09 0.10 0.04 0.00 -0.32 -0.07 0.12 0.32 0.08 6 1 -0.07 -0.07 -0.03 0.12 0.41 -0.01 -0.10 -0.27 -0.04 7 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 8 1 -0.05 -0.35 -0.26 -0.02 -0.16 -0.12 -0.01 -0.17 -0.12 9 6 -0.05 0.03 -0.04 0.01 0.01 0.05 0.01 0.01 0.03 10 1 0.00 0.03 0.39 0.04 0.02 0.37 -0.11 0.02 0.42 11 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 12 1 -0.05 0.35 -0.26 0.02 -0.16 0.12 0.01 -0.17 0.12 13 6 -0.05 -0.03 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.03 14 1 0.00 -0.03 0.39 -0.04 0.02 -0.37 0.11 0.02 -0.42 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 0.04 0.00 -0.04 0.01 0.01 -0.04 0.00 -0.01 17 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 0.04 0.00 0.01 18 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 0.16 -0.25 -0.13 -0.03 0.09 0.04 -0.04 0.19 0.07 20 1 0.16 0.25 -0.13 0.03 0.09 -0.04 0.04 0.19 -0.07 21 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1145.4829 1156.0700 1184.0086 Red. masses -- 4.0573 1.7042 1.4844 Frc consts -- 3.1366 1.3419 1.2261 IR Inten -- 155.3435 6.3851 2.3134 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 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 3 1 0.03 -0.11 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 4 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 5 1 0.03 0.11 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 6 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 7 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 8 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 9 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 10 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 11 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 12 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 13 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 14 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 15 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 16 6 0.18 0.08 0.05 -0.08 0.06 0.00 0.02 0.02 0.01 17 6 0.18 -0.08 0.05 -0.08 -0.06 0.00 0.02 -0.02 0.01 18 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 19 1 -0.15 0.36 0.16 -0.09 0.02 -0.01 -0.08 0.03 0.02 20 1 -0.15 -0.36 0.16 -0.09 -0.02 -0.01 -0.08 -0.03 0.02 21 1 0.13 0.00 0.13 0.02 0.00 0.05 0.01 0.00 0.00 22 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 23 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9595 1214.1875 1216.4667 Red. masses -- 1.8936 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7876 9.8730 0.6462 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 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 3 1 0.08 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 4 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 5 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 6 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 7 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 8 1 0.04 0.00 -0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 9 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 10 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 11 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 12 1 -0.04 0.00 0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 13 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 14 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 15 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 16 6 0.02 -0.03 -0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 17 6 -0.02 -0.03 0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 18 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 19 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.51 0.21 20 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.11 0.51 -0.21 21 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 22 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 23 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 1232.2910 1234.3362 1266.0146 Red. masses -- 1.6116 1.8911 1.4280 Frc consts -- 1.4419 1.6976 1.3485 IR Inten -- 3.6876 3.3419 0.0053 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 -0.03 0.00 0.00 0.02 0.05 0.02 0.02 -0.01 0.03 3 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 -0.01 0.08 -0.05 4 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 0.08 0.01 0.13 5 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 0.01 0.08 0.05 6 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 -0.08 0.01 -0.13 7 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 0.02 8 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 -0.03 -0.34 -0.27 9 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 -0.01 0.12 10 1 0.16 -0.01 -0.23 0.21 0.03 -0.21 0.01 -0.03 -0.39 11 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 -0.02 12 1 0.02 -0.03 0.04 0.02 -0.22 0.17 0.03 -0.34 0.27 13 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 -0.01 -0.12 14 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 -0.03 0.39 15 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 16 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 -0.01 0.02 17 6 0.08 -0.01 -0.05 -0.02 -0.16 0.01 0.00 -0.01 -0.02 18 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 19 1 0.50 0.05 0.03 -0.42 -0.17 -0.10 -0.26 0.04 0.04 20 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 0.26 0.04 -0.04 21 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 0.18 0.00 22 8 0.04 0.03 0.05 0.02 0.03 0.03 -0.02 -0.01 -0.02 23 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 0.02 -0.01 0.02 43 44 45 A A A Frequencies -- 1269.8648 1284.4811 1290.7356 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1586 3.7913 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 0.00 -0.09 -0.02 0.04 -0.03 0.02 -0.01 0.01 -0.01 3 1 0.09 -0.17 0.06 0.42 0.16 -0.14 0.05 0.09 -0.05 4 1 0.25 -0.30 0.13 0.18 0.17 0.42 0.02 0.07 0.09 5 1 0.09 0.17 0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 6 1 0.25 0.30 0.13 -0.18 0.17 -0.42 0.02 -0.07 0.09 7 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 8 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 9 6 -0.10 -0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 10 1 0.43 -0.01 -0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 12 1 -0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 13 6 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 14 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 15 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 -0.05 16 6 0.02 0.07 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 17 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 18 1 0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 19 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 20 1 0.10 0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 21 1 0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 0.65 22 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 23 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1293.4326 1293.8521 1296.3764 Red. masses -- 1.6118 1.1328 1.6123 Frc consts -- 1.5888 1.1173 1.5965 IR Inten -- 6.5003 22.7845 0.2076 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 0.04 0.04 0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 3 1 0.07 -0.14 0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 4 1 0.12 -0.19 0.07 0.12 0.26 0.39 0.13 -0.34 -0.04 5 1 -0.07 -0.14 -0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 6 1 -0.12 -0.19 -0.07 0.12 -0.26 0.39 -0.13 -0.34 0.04 7 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 8 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 0.01 0.14 0.08 9 6 -0.02 0.02 0.04 0.00 0.01 0.03 0.01 0.00 0.07 10 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 11 6 0.00 -0.05 0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 12 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 -0.01 0.14 -0.08 13 6 0.02 0.02 -0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 14 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 15 6 0.00 -0.10 0.00 0.02 0.00 0.01 0.00 0.09 0.00 16 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 17 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 18 1 0.00 0.47 0.00 -0.18 0.00 -0.03 0.00 -0.35 0.00 19 1 0.07 0.15 0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 20 1 -0.07 0.15 -0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 21 1 0.00 0.52 0.00 -0.03 0.00 -0.16 0.00 -0.39 0.00 22 8 -0.04 0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0940 1332.5380 1746.0181 Red. masses -- 1.7614 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0270 IR Inten -- 19.8147 16.7205 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 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 3 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 4 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 5 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 6 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 7 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 8 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 9 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 10 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 11 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 12 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 13 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 14 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 17 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 18 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 19 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 20 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3573 2666.6077 2688.6562 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5395 0.1319 66.6671 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 -0.02 0.00 0.05 0.03 0.00 -0.06 3 1 0.00 0.00 0.00 0.08 0.19 0.46 0.07 0.19 0.46 4 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 5 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 6 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 21 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.5711 2702.2319 2705.1027 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4666 70.2743 40.8712 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 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 4 1 0.02 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 5 1 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 6 1 -0.02 0.01 0.01 0.04 -0.02 -0.02 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 16 6 0.00 0.03 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 17 6 0.00 0.03 0.04 0.00 0.02 0.04 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.05 0.00 -0.23 -0.09 0.00 0.43 19 1 0.03 -0.28 0.64 -0.02 0.25 -0.57 -0.01 0.12 -0.28 20 1 -0.03 -0.28 -0.64 -0.02 -0.25 -0.57 -0.01 -0.12 -0.28 21 1 0.00 0.00 0.00 -0.37 0.00 0.09 0.76 0.00 -0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.5410 2718.9937 2748.0754 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7811 1.2222 27.2795 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 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 3 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.05 0.17 0.46 4 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.39 0.17 -0.27 5 1 0.00 -0.01 0.03 0.00 0.02 -0.04 -0.05 0.17 -0.46 6 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.39 0.17 0.27 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 9 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 10 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 0.04 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 13 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 14 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 -0.01 20 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7222 2765.9747 2778.5925 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9935 93.7811 73.7342 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 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 5 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 8 1 0.00 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 12 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.340191543.638281699.89069 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 0.00000 Z -0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02702 1.16915 1.06168 Zero-point vibrational energy 485025.3 (Joules/Mol) 115.92384 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.66 266.13 322.38 343.52 456.86 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.76 1312.82 1330.44 1373.55 1389.45 1390.14 1422.52 1439.22 1488.89 1510.46 1528.08 1536.55 1556.50 1563.34 1595.47 1604.62 1605.10 1646.60 1648.09 1663.32 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.96 1861.56 1865.19 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.32 3887.90 3892.03 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.374 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140401D-69 -69.852629 -160.841621 Total V=0 0.131835D+16 15.120032 34.815160 Vib (Bot) 0.348084D-83 -83.458316 -192.169873 Vib (Bot) 1 0.202662D+01 0.306772 0.706369 Vib (Bot) 2 0.108397D+01 0.035019 0.080634 Vib (Bot) 3 0.881283D+00 -0.054885 -0.126377 Vib (Bot) 4 0.821723D+00 -0.085275 -0.196353 Vib (Bot) 5 0.592883D+00 -0.227031 -0.522757 Vib (Bot) 6 0.522587D+00 -0.281841 -0.648963 Vib (Bot) 7 0.482269D+00 -0.316711 -0.729253 Vib (Bot) 8 0.372792D+00 -0.428533 -0.986734 Vib (Bot) 9 0.303712D+00 -0.517539 -1.191677 Vib (Bot) 10 0.256229D+00 -0.591371 -1.361682 Vib (V=0) 0.326847D+02 1.514345 3.486908 Vib (V=0) 1 0.258739D+01 0.412862 0.950649 Vib (V=0) 2 0.169373D+01 0.228845 0.526935 Vib (V=0) 3 0.151324D+01 0.179908 0.414254 Vib (V=0) 4 0.146189D+01 0.164914 0.379729 Vib (V=0) 5 0.127557D+01 0.105705 0.243394 Vib (V=0) 6 0.122325D+01 0.087517 0.201515 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050642 0.116607 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 0.547152D+06 5.738108 13.212481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002943 0.000011255 0.000009940 2 6 -0.000003053 -0.000011454 0.000010643 3 1 -0.000002318 -0.000000432 0.000000957 4 1 0.000003366 0.000001715 0.000001196 5 1 -0.000002648 0.000000416 0.000000853 6 1 0.000003327 -0.000001839 0.000001072 7 6 0.000020591 -0.000005899 0.000024807 8 1 0.000000929 -0.000000579 -0.000000030 9 6 0.000030677 0.000005470 -0.000013204 10 1 0.000001547 0.000002373 -0.000002968 11 6 0.000019361 0.000006079 0.000025016 12 1 0.000001066 0.000000627 -0.000000028 13 6 0.000031265 -0.000005515 -0.000013561 14 1 0.000001867 -0.000002408 -0.000003083 15 6 -0.000121266 0.000000493 0.000092291 16 6 0.000055768 -0.000036486 -0.000061076 17 6 0.000055589 0.000036876 -0.000060335 18 1 -0.000033229 -0.000000244 -0.000032328 19 1 -0.000000117 0.000013045 0.000023544 20 1 0.000000085 -0.000012947 0.000023665 21 1 0.000028927 0.000000032 0.000038023 22 8 -0.000044603 0.000049536 -0.000033132 23 8 -0.000044189 -0.000050114 -0.000032262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121266 RMS 0.000029839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104363 RMS 0.000020021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07178 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09754 0.10041 Eigenvalues --- 0.14219 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31569 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46296 0.64207 Angle between quadratic step and forces= 64.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018836 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R2 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R3 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R4 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R5 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R6 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R7 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R8 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R9 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R10 2.53483 0.00001 0.00000 -0.00001 -0.00001 2.53482 R11 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R12 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R13 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R14 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R17 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R18 2.07545 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R19 2.72092 0.00008 0.00000 0.00019 0.00019 2.72112 R20 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R21 2.94547 0.00003 0.00000 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R23 2.72870 0.00010 0.00000 0.00022 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R25 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 A1 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A2 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A3 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A4 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A5 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A6 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A7 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A8 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A9 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A10 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A11 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A12 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A13 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A14 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A15 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A16 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A17 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A18 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A19 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A20 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A21 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A22 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A23 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A24 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A26 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A27 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A28 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A29 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A30 1.92727 -0.00001 0.00000 -0.00003 -0.00003 1.92724 A31 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A32 1.91522 0.00002 0.00000 0.00014 0.00014 1.91536 A33 1.91523 0.00002 0.00000 0.00013 0.00013 1.91536 A34 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A35 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A36 1.85504 -0.00005 0.00000 -0.00025 -0.00025 1.85478 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A39 1.94886 0.00003 0.00000 0.00030 0.00030 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A42 1.81349 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A43 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A44 1.95561 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A45 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A46 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A47 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A48 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A49 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A50 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.04695 0.00000 0.00000 -0.00002 -0.00002 2.04694 D3 -2.13352 0.00000 0.00000 0.00001 0.00001 -2.13351 D4 -2.04692 0.00000 0.00000 -0.00002 -0.00002 -2.04694 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 2.10273 0.00000 0.00000 0.00002 0.00002 2.10274 D7 2.13355 0.00000 0.00000 -0.00004 -0.00004 2.13351 D8 -2.10270 0.00000 0.00000 -0.00004 -0.00004 -2.10274 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 0.95546 0.00001 0.00000 0.00010 0.00010 0.95556 D11 3.10877 0.00000 0.00000 0.00003 0.00003 3.10880 D12 -1.07409 -0.00001 0.00000 -0.00003 -0.00003 -1.07412 D13 3.09392 0.00001 0.00000 0.00007 0.00007 3.09398 D14 -1.03596 0.00000 0.00000 -0.00001 -0.00001 -1.03596 D15 1.06437 -0.00001 0.00000 -0.00007 -0.00007 1.06430 D16 -1.15811 0.00001 0.00000 0.00008 0.00008 -1.15803 D17 0.99520 0.00000 0.00000 0.00001 0.00001 0.99521 D18 3.09553 -0.00001 0.00000 -0.00005 -0.00005 3.09548 D19 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D20 -3.10879 0.00000 0.00000 -0.00001 -0.00001 -3.10880 D21 1.07407 0.00001 0.00000 0.00005 0.00005 1.07412 D22 -3.09394 -0.00001 0.00000 -0.00004 -0.00004 -3.09398 D23 1.03594 0.00000 0.00000 0.00003 0.00003 1.03596 D24 -1.06439 0.00001 0.00000 0.00008 0.00008 -1.06430 D25 1.15808 -0.00001 0.00000 -0.00006 -0.00006 1.15803 D26 -0.99522 0.00000 0.00000 0.00001 0.00001 -0.99521 D27 -3.09555 0.00001 0.00000 0.00007 0.00007 -3.09548 D28 2.13550 -0.00001 0.00000 -0.00016 -0.00016 2.13535 D29 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D30 -2.15193 0.00000 0.00000 -0.00016 -0.00016 -2.15208 D31 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D32 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D33 0.98950 0.00000 0.00000 -0.00010 -0.00010 0.98939 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D36 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.07151 0.00000 0.00000 0.00003 0.00003 1.07155 D39 -1.16239 0.00000 0.00000 0.00013 0.00013 -1.16226 D40 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D41 -0.93851 0.00001 0.00000 0.00010 0.00010 -0.93841 D42 3.11077 0.00001 0.00000 0.00020 0.00020 3.11097 D43 1.08455 0.00001 0.00000 0.00020 0.00020 1.08476 D44 -3.09684 0.00000 0.00000 0.00000 0.00000 -3.09684 D45 0.95244 0.00000 0.00000 0.00009 0.00009 0.95253 D46 -1.07377 0.00000 0.00000 0.00010 0.00010 -1.07368 D47 1.00627 0.00001 0.00000 0.00010 0.00010 1.00636 D48 -3.12909 0.00000 0.00000 0.00001 0.00001 -3.12907 D49 -0.98949 0.00000 0.00000 0.00009 0.00009 -0.98939 D50 -2.13550 0.00001 0.00000 0.00015 0.00015 -2.13535 D51 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D52 2.15193 0.00000 0.00000 0.00015 0.00015 2.15208 D53 -1.07153 0.00000 0.00000 -0.00002 -0.00002 -1.07155 D54 1.16238 0.00000 0.00000 -0.00012 -0.00012 1.16226 D55 -3.09459 0.00000 0.00000 -0.00012 -0.00012 -3.09471 D56 0.93849 -0.00001 0.00000 -0.00009 -0.00009 0.93841 D57 -3.11079 -0.00001 0.00000 -0.00018 -0.00018 -3.11097 D58 -1.08458 -0.00001 0.00000 -0.00018 -0.00018 -1.08476 D59 3.09682 0.00000 0.00000 0.00002 0.00002 3.09684 D60 -0.95246 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D61 1.07375 0.00000 0.00000 -0.00008 -0.00008 1.07368 D62 1.64395 0.00000 0.00000 -0.00050 -0.00050 1.64345 D63 -2.42474 0.00000 0.00000 -0.00069 -0.00069 -2.42543 D64 -0.42583 0.00001 0.00000 -0.00059 -0.00059 -0.42642 D65 -1.64393 0.00000 0.00000 0.00048 0.00048 -1.64345 D66 2.42476 0.00000 0.00000 0.00067 0.00067 2.42543 D67 0.42585 -0.00001 0.00000 0.00057 0.00057 0.42642 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.21233 -0.00001 0.00000 -0.00012 -0.00012 2.21221 D70 -2.09590 -0.00003 0.00000 -0.00033 -0.00033 -2.09623 D71 -2.21230 0.00001 0.00000 0.00009 0.00009 -2.21221 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 1.97497 -0.00002 0.00000 -0.00023 -0.00023 1.97474 D74 2.09593 0.00003 0.00000 0.00030 0.00030 2.09623 D75 -1.97493 0.00002 0.00000 0.00018 0.00018 -1.97474 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 1.81338 0.00000 0.00000 -0.00026 -0.00026 1.81312 D78 -0.25939 0.00000 0.00000 -0.00036 -0.00036 -0.25975 D79 -2.35867 0.00000 0.00000 -0.00024 -0.00024 -2.35891 D80 -1.81341 0.00000 0.00000 0.00030 0.00030 -1.81311 D81 0.25935 0.00000 0.00000 0.00040 0.00040 0.25975 D82 2.35863 0.00000 0.00000 0.00028 0.00028 2.35891 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.104123D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1044 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5545 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1044 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5545 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0782 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5143 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1071 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5533 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4399 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2681 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.1818 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3539 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.2361 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8302 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.268 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.1817 -DE/DX = 0.0 ! ! A11 A(5,2,13) 110.3542 -DE/DX = 0.0 ! ! A12 A(6,2,13) 109.236 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.0068 -DE/DX = 0.0 ! ! A14 A(8,7,11) 126.3393 -DE/DX = 0.0 ! ! A15 A(9,7,11) 114.6539 -DE/DX = 0.0 ! ! A16 A(1,9,7) 107.2819 -DE/DX = 0.0 ! ! A17 A(1,9,10) 111.7091 -DE/DX = 0.0 ! ! A18 A(1,9,17) 106.0216 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.2189 -DE/DX = 0.0 ! ! A20 A(7,9,17) 108.9306 -DE/DX = 0.0 ! ! A21 A(10,9,17) 110.4249 -DE/DX = 0.0 ! ! A22 A(7,11,12) 126.3393 -DE/DX = 0.0 ! ! A23 A(7,11,13) 114.6539 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.0068 -DE/DX = 0.0 ! ! A25 A(2,13,11) 107.2816 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.7093 -DE/DX = 0.0 ! ! A27 A(2,13,16) 106.0216 -DE/DX = 0.0 ! ! A28 A(11,13,14) 112.2189 -DE/DX = 0.0 ! ! A29 A(11,13,16) 108.931 -DE/DX = 0.0 ! ! A30 A(14,13,16) 110.4247 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0433 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7343 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7347 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2874 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2872 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2858 -DE/DX = -0.0001 ! ! A37 A(13,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(13,16,19) 112.0477 -DE/DX = 0.0 ! ! A39 A(13,16,23) 111.6616 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9593 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9056 -DE/DX = 0.0 ! ! A43 A(9,17,16) 109.6781 -DE/DX = 0.0 ! ! A44 A(9,17,20) 112.048 -DE/DX = 0.0 ! ! A45 A(9,17,22) 111.661 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9594 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9057 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8688 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8688 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 117.2818 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -122.2417 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -117.2799 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.4774 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 122.2433 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.4758 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0006 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 54.744 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 178.1197 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -61.5406 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 177.2685 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -59.3559 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 60.9838 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -66.3547 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 57.021 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 177.3607 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -54.745 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -178.1205 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 61.5399 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -177.2698 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 59.3548 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -60.9848 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 66.3534 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -57.0221 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -177.3617 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 122.3553 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -0.7063 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -123.2963 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -57.6545 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 179.2839 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 56.6939 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 0.0002 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 179.9892 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -179.9892 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -0.0001 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 61.3931 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -66.6003 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 177.3062 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -53.7727 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) 178.2339 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 62.1404 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -177.4359 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 54.5708 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -61.5228 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 57.6549 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -179.2834 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -56.6934 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -122.3552 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) 0.7065 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 123.2965 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -61.3939 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 66.5993 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -177.3072 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 53.7717 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) -178.2351 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -62.1416 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 177.4349 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -54.5719 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 61.5216 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.1913 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9275 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3984 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1901 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9285 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3993 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) 0.0007 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 126.7574 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -120.0862 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -126.7557 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1574 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 120.0882 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1551 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0013 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 103.899 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8617 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1418 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -103.9009 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8596 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.1398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C9H12O2|ST4215|19-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.0783651454,0.7735313188,-0.5477247908|C,2.0 784948782,-0.7729938256,-0.5479983415|H,2.1898096441,1.1658556662,-1.5 722754436|H,2.9423892929,1.1560987943,0.024036535|H,2.1900228666,-1.16 49388911,-1.5726843296|H,2.9425749347,-1.1556163818,0.0236424647|C,0.6 478695361,0.6704727911,1.4650687215|H,0.5737331899,1.3092041797,2.3305 199759|C,0.7649631207,1.3024209601,0.0938739178|H,0.7481082073,2.40847 4267,0.139818585|C,0.6479793325,-0.6708996728,1.4648243166|H,0.5739451 964,-1.3099584556,2.3300427097|C,0.7651727191,-1.3023287956,0.09339972 73|H,0.748491188,-2.4084013138,0.1389416936|C,-2.2831063084,-0.0002620 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:48:50 2017.