Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfexomats.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=qst3 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.03568 0.65384 -1.26655 C -0.03568 -0.68181 -1.26655 C -0.03568 -1.14604 0.15043 O -0.03568 -0.01398 0.9633 C -0.03568 1.11807 0.15043 H -0.03568 1.34645 -2.09812 H -0.03568 -1.37442 -2.09812 O -0.03568 -2.25965 0.5916 O -0.03568 2.23168 0.5916 C -2.04574 1.39366 -1.80155 C -2.1057 0.77493 -0.4242 C -2.10092 -0.78457 -0.38806 C -2.03699 -1.46607 -1.73528 C -1.98716 -0.79596 -2.89417 C -1.99165 0.6709 -2.92817 H -2.04824 2.48147 -1.84522 H -3.00127 1.15662 0.08651 H -1.26322 1.16377 0.16537 H -2.99421 -1.14767 0.13991 H -1.25617 -1.14052 0.21878 H -2.03282 -2.55473 -1.72851 H -1.9421 -1.33367 -3.83845 H -1.94975 1.16456 -3.89635 Add virtual bond connecting atoms H18 and C5 Dist= 2.32D+00. Add virtual bond connecting atoms H20 and C3 Dist= 2.31D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82747 -0.12387 -0.7699 C -0.82747 -0.12387 0.7699 C -0.18375 -1.44797 1.15056 O 0.1629 -2.15246 0. C -0.18375 -1.44797 -1.15056 H -1.83678 -0.1109 -1.19276 H -1.83678 -0.1109 1.19276 O 0.03797 -1.88933 2.2416 O 0.03797 -1.88933 -2.2416 C -0.0386 1.11753 -1.29694 C 1.42523 1.0395 -0.77766 C 1.42523 1.0395 0.77766 C -0.0386 1.11753 1.29694 C -0.68493 2.33561 0.66943 C -0.68493 2.33561 -0.66943 H -0.06428 1.13313 -2.38924 H 1.98198 1.89726 -1.16648 H 1.91484 0.14304 -1.17542 H 1.98198 1.89726 1.16648 H 1.91484 0.14304 1.17542 H -0.06428 1.13313 2.38924 H -1.09397 3.13719 1.27831 H -1.09397 3.13719 -1.27831 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41386 0.69894 -1.11328 C 0.41386 -0.69896 -1.11323 C 1.48631 -1.13858 -0.19384 O 2.03597 0.00003 0.40777 C 1.48631 1.13861 -0.19392 H 0.12681 1.33964 -1.93411 H 0.12682 -1.33973 -1.93401 O 1.87693 -2.24266 0.07738 O 1.87696 2.24269 0.07724 C -1.4107 1.36724 0.09982 C -1.03482 0.77941 1.44405 C -1.03473 -0.77897 1.44427 C -1.41023 -1.36728 0.10014 C -2.33285 -0.70199 -0.70123 C -2.33312 0.70146 -0.70136 H -1.2848 2.44234 -0.00447 H -1.78321 1.14083 2.16151 H -0.08001 1.18358 1.79156 H -1.78329 -1.14029 2.16161 H -0.07996 -1.1829 1.79222 H -1.28397 -2.44237 -0.00388 H -2.87004 -1.24021 -1.47894 H -2.87055 1.23934 -1.47914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 1.3357 1.5398 estimate D2E/DX2 ! ! R2 R(1,5) 1.4794 1.4911 1.5207 estimate D2E/DX2 ! ! R3 R(1,6) 1.0801 1.0822 1.0944 estimate D2E/DX2 ! ! R4 R(1,10) 2.2907 2.2077 1.5624 estimate D2E/DX2 ! ! R5 R(2,3) 1.4794 1.4911 1.5207 estimate D2E/DX2 ! ! R6 R(2,7) 1.0801 1.0822 1.0944 estimate D2E/DX2 ! ! R7 R(2,13) 2.2905 2.2 1.5624 estimate D2E/DX2 ! ! R8 R(3,4) 1.4002 1.3937 1.3929 estimate D2E/DX2 ! ! R9 R(3,8) 1.2021 1.1978 1.1976 estimate D2E/DX2 ! ! R10 R(3,20) 2.5297 1.2224 2.6336 estimate D2E/DX2 ! ! R11 R(4,5) 1.4002 1.3937 1.3929 estimate D2E/DX2 ! ! R12 R(5,9) 1.2021 1.1978 1.1976 estimate D2E/DX2 ! ! R13 R(5,18) 2.5293 1.2285 2.6336 estimate D2E/DX2 ! ! R14 R(10,11) 1.5145 1.5111 1.5552 estimate D2E/DX2 ! ! R15 R(10,15) 1.3914 1.3396 1.515 estimate D2E/DX2 ! ! R16 R(10,16) 1.0875 1.0887 1.0927 estimate D2E/DX2 ! ! R17 R(11,12) 1.5584 1.5599 1.5553 estimate D2E/DX2 ! ! R18 R(11,17) 1.0979 1.0993 1.094 estimate D2E/DX2 ! ! R19 R(11,18) 1.0935 1.0993 1.0962 estimate D2E/DX2 ! ! R20 R(12,13) 1.5145 1.5111 1.5552 estimate D2E/DX2 ! ! R21 R(12,19) 1.0979 1.0993 1.094 estimate D2E/DX2 ! ! R22 R(12,20) 1.0935 1.0993 1.0962 estimate D2E/DX2 ! ! R23 R(13,14) 1.3914 1.3396 1.515 estimate D2E/DX2 ! ! R24 R(13,21) 1.0875 1.0887 1.0927 estimate D2E/DX2 ! ! R25 R(14,15) 1.4034 1.4673 1.3389 estimate D2E/DX2 ! ! R26 R(14,22) 1.0877 1.0876 1.0866 estimate D2E/DX2 ! ! R27 R(15,23) 1.0877 1.0876 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2873 108.1397 104.4967 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.3845 129.7906 112.7303 estimate D2E/DX2 ! ! A3 A(2,1,10) 106.9618 109.5793 109.714 estimate D2E/DX2 ! ! A4 A(5,1,6) 119.25 122.0696 107.6979 estimate D2E/DX2 ! ! A5 A(5,1,10) 99.3 97.236 113.1816 estimate D2E/DX2 ! ! A6 A(6,1,10) 91.0149 66.3799 109.0194 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.2882 108.1397 104.4967 estimate D2E/DX2 ! ! A8 A(1,2,7) 126.3853 129.7906 112.7303 estimate D2E/DX2 ! ! A9 A(1,2,13) 106.9656 110.8844 109.714 estimate D2E/DX2 ! ! A10 A(3,2,7) 119.2487 122.0696 107.6979 estimate D2E/DX2 ! ! A11 A(3,2,13) 99.2876 95.2488 113.1816 estimate D2E/DX2 ! ! A12 A(7,2,13) 91.0211 66.9301 109.0194 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.056 107.5404 109.813 estimate D2E/DX2 ! ! A14 A(2,3,8) 130.4414 129.7512 128.8509 estimate D2E/DX2 ! ! A15 A(2,3,20) 92.5376 92.9652 79.2607 estimate D2E/DX2 ! ! A16 A(4,3,8) 121.4913 122.7084 121.3337 estimate D2E/DX2 ! ! A17 A(4,3,20) 85.4102 87.9212 96.6051 estimate D2E/DX2 ! ! A18 A(8,3,20) 90.4567 89.0602 93.8134 estimate D2E/DX2 ! ! A19 A(3,4,5) 108.8155 108.6397 111.3798 estimate D2E/DX2 ! ! A20 A(1,5,4) 108.0563 107.5404 109.813 estimate D2E/DX2 ! ! A21 A(1,5,9) 130.4428 129.7512 128.8509 estimate D2E/DX2 ! ! A22 A(1,5,18) 92.5323 91.3261 79.2607 estimate D2E/DX2 ! ! A23 A(4,5,9) 121.4896 122.7084 121.3337 estimate D2E/DX2 ! ! A24 A(4,5,18) 85.425 91.3249 96.6051 estimate D2E/DX2 ! ! A25 A(9,5,18) 90.4496 87.7611 93.8134 estimate D2E/DX2 ! ! A26 A(1,10,11) 99.1556 71.218 108.8292 estimate D2E/DX2 ! ! A27 A(1,10,15) 94.7901 89.2112 106.4807 estimate D2E/DX2 ! ! A28 A(1,10,16) 98.3619 110.2823 109.6745 estimate D2E/DX2 ! ! A29 A(11,10,15) 119.3322 123.1775 107.674 estimate D2E/DX2 ! ! A30 A(11,10,16) 116.1101 116.4614 110.8927 estimate D2E/DX2 ! ! A31 A(15,10,16) 119.6431 120.3611 113.1126 estimate D2E/DX2 ! ! A32 A(10,11,12) 112.8468 115.489 109.5063 estimate D2E/DX2 ! ! A33 A(10,11,17) 106.4425 108.2754 108.7232 estimate D2E/DX2 ! ! A34 A(10,11,18) 110.8123 108.2754 109.8949 estimate D2E/DX2 ! ! A35 A(12,11,17) 109.2159 109.8061 110.8184 estimate D2E/DX2 ! ! A36 A(12,11,18) 111.685 109.8061 111.2765 estimate D2E/DX2 ! ! A37 A(17,11,18) 105.4172 104.6164 106.5543 estimate D2E/DX2 ! ! A38 A(11,12,13) 112.8488 115.489 109.5063 estimate D2E/DX2 ! ! A39 A(11,12,19) 109.2164 109.8061 110.8184 estimate D2E/DX2 ! ! A40 A(11,12,20) 111.6834 109.8061 111.2765 estimate D2E/DX2 ! ! A41 A(13,12,19) 106.438 108.2754 108.7232 estimate D2E/DX2 ! ! A42 A(13,12,20) 110.8164 108.2754 109.8949 estimate D2E/DX2 ! ! A43 A(19,12,20) 105.4163 104.6164 106.5543 estimate D2E/DX2 ! ! A44 A(2,13,12) 99.1697 71.8065 108.8292 estimate D2E/DX2 ! ! A45 A(2,13,14) 94.7873 88.4043 106.4807 estimate D2E/DX2 ! ! A46 A(2,13,21) 98.3565 110.5892 109.6745 estimate D2E/DX2 ! ! A47 A(12,13,14) 119.3278 123.1775 107.674 estimate D2E/DX2 ! ! A48 A(12,13,21) 116.1117 116.4614 110.8927 estimate D2E/DX2 ! ! A49 A(14,13,21) 119.6434 120.3611 113.1126 estimate D2E/DX2 ! ! A50 A(13,14,15) 118.5755 121.3336 114.469 estimate D2E/DX2 ! ! A51 A(13,14,22) 120.1773 120.3535 121.4424 estimate D2E/DX2 ! ! A52 A(15,14,22) 119.6481 118.3129 124.0822 estimate D2E/DX2 ! ! A53 A(10,15,14) 118.5759 121.3336 114.469 estimate D2E/DX2 ! ! A54 A(10,15,23) 120.1775 120.3535 121.4424 estimate D2E/DX2 ! ! A55 A(14,15,23) 119.6475 118.3129 124.0822 estimate D2E/DX2 ! ! A56 A(5,18,11) 106.5399 138.2513 97.7418 estimate D2E/DX2 ! ! A57 A(3,20,12) 106.5172 137.5447 97.7418 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0004 0.0 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -149.8802 180.0 -116.6637 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 105.7639 103.1816 121.6382 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 149.8809 180.0 116.6637 estimate D2E/DX2 ! ! D5 D(6,1,2,7) 0.0003 0.0 0.0 estimate D2E/DX2 ! ! D6 D(6,1,2,13) -104.3556 -76.8184 -121.6981 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -105.7752 -104.9043 -121.6382 estimate D2E/DX2 ! ! D8 D(10,1,2,7) 104.3442 75.0957 121.6981 estimate D2E/DX2 ! ! D9 D(10,1,2,13) -0.0116 -1.7227 0.0 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -4.2667 0.0 -0.1636 estimate D2E/DX2 ! ! D11 D(2,1,5,9) 176.9699 180.0 -179.6046 estimate D2E/DX2 ! ! D12 D(2,1,5,18) -90.2779 -91.8093 -93.3802 estimate D2E/DX2 ! ! D13 D(6,1,5,4) -156.6847 180.0 -120.2584 estimate D2E/DX2 ! ! D14 D(6,1,5,9) 24.5518 0.0 60.3006 estimate D2E/DX2 ! ! D15 D(6,1,5,18) 117.304 88.1907 146.525 estimate D2E/DX2 ! ! D16 D(10,1,5,4) 106.8685 113.3948 119.1597 estimate D2E/DX2 ! ! D17 D(10,1,5,9) -71.895 -66.6052 -60.2813 estimate D2E/DX2 ! ! D18 D(2,1,10,11) 62.5997 70.2409 60.2021 estimate D2E/DX2 ! ! D19 D(2,1,10,15) -58.16 -55.4033 -55.6082 estimate D2E/DX2 ! ! D20 D(2,1,10,16) -179.0893 -177.6674 -178.327 estimate D2E/DX2 ! ! D21 D(5,1,10,11) -48.7932 -41.9847 -56.0746 estimate D2E/DX2 ! ! D22 D(5,1,10,15) -169.5529 -167.6289 -171.8849 estimate D2E/DX2 ! ! D23 D(5,1,10,16) 69.5178 70.107 65.3962 estimate D2E/DX2 ! ! D24 D(6,1,10,11) -168.6682 -163.8975 -175.9031 estimate D2E/DX2 ! ! D25 D(6,1,10,15) 70.5721 70.4584 68.2867 estimate D2E/DX2 ! ! D26 D(6,1,10,16) -50.3572 -51.8057 -54.4322 estimate D2E/DX2 ! ! D27 D(1,2,3,4) 4.266 0.0 0.1636 estimate D2E/DX2 ! ! D28 D(1,2,3,8) -176.9705 180.0 179.6046 estimate D2E/DX2 ! ! D29 D(1,2,3,20) 90.2635 88.7554 93.3802 estimate D2E/DX2 ! ! D30 D(7,2,3,4) 156.6848 180.0 120.2584 estimate D2E/DX2 ! ! D31 D(7,2,3,8) -24.5517 0.0 -60.3006 estimate D2E/DX2 ! ! D32 D(7,2,3,20) -117.3177 -91.2446 -146.525 estimate D2E/DX2 ! ! D33 D(13,2,3,4) -106.8687 -114.0043 -119.1597 estimate D2E/DX2 ! ! D34 D(13,2,3,8) 71.8948 65.9957 60.2813 estimate D2E/DX2 ! ! D35 D(1,2,13,12) -62.5751 -67.4989 -60.2021 estimate D2E/DX2 ! ! D36 D(1,2,13,14) 58.1822 58.333 55.6082 estimate D2E/DX2 ! ! D37 D(1,2,13,21) 179.1102 -179.6831 178.327 estimate D2E/DX2 ! ! D38 D(3,2,13,12) 48.815 44.1971 56.0746 estimate D2E/DX2 ! ! D39 D(3,2,13,14) 169.5723 170.0291 171.8849 estimate D2E/DX2 ! ! D40 D(3,2,13,21) -69.4997 -67.987 -65.3962 estimate D2E/DX2 ! ! D41 D(7,2,13,12) 168.6885 166.9083 175.9031 estimate D2E/DX2 ! ! D42 D(7,2,13,14) -70.5543 -67.2597 -68.2867 estimate D2E/DX2 ! ! D43 D(7,2,13,21) 50.3737 54.7242 54.4322 estimate D2E/DX2 ! ! D44 D(2,3,4,5) -7.0101 0.0 -0.281 estimate D2E/DX2 ! ! D45 D(8,3,4,5) 174.0936 180.0 -179.7713 estimate D2E/DX2 ! ! D46 D(20,3,4,5) -98.1874 -92.4539 -81.2093 estimate D2E/DX2 ! ! D47 D(2,3,20,12) -5.7274 -10.1638 -6.6943 estimate D2E/DX2 ! ! D48 D(4,3,20,12) 102.1927 97.2999 102.2918 estimate D2E/DX2 ! ! D49 D(8,3,20,12) -136.2449 -139.922 -135.5421 estimate D2E/DX2 ! ! D50 D(3,4,5,1) 7.0104 0.0 0.281 estimate D2E/DX2 ! ! D51 D(3,4,5,9) -174.0932 180.0 179.7713 estimate D2E/DX2 ! ! D52 D(3,4,5,18) 98.1869 91.8102 81.2093 estimate D2E/DX2 ! ! D53 D(1,5,18,11) 5.7485 16.8732 6.6943 estimate D2E/DX2 ! ! D54 D(4,5,18,11) -102.1726 -90.709 -102.2918 estimate D2E/DX2 ! ! D55 D(9,5,18,11) 136.2667 146.6062 135.5421 estimate D2E/DX2 ! ! D56 D(1,10,11,12) -67.136 -76.1299 -60.0732 estimate D2E/DX2 ! ! D57 D(1,10,11,17) 173.0809 160.314 178.7166 estimate D2E/DX2 ! ! D58 D(1,10,11,18) 58.957 47.4262 62.447 estimate D2E/DX2 ! ! D59 D(15,10,11,12) 33.6759 0.0 54.9659 estimate D2E/DX2 ! ! D60 D(15,10,11,17) -86.1072 -123.5561 -66.2443 estimate D2E/DX2 ! ! D61 D(15,10,11,18) 159.769 123.5561 177.486 estimate D2E/DX2 ! ! D62 D(16,10,11,12) -171.2017 180.0 179.2023 estimate D2E/DX2 ! ! D63 D(16,10,11,17) 69.0151 56.4439 57.9922 estimate D2E/DX2 ! ! D64 D(16,10,11,18) -45.1087 -56.4439 -58.2775 estimate D2E/DX2 ! ! D65 D(1,10,15,14) 67.7195 66.8141 58.5925 estimate D2E/DX2 ! ! D66 D(1,10,15,23) -97.8172 -113.1859 -122.2971 estimate D2E/DX2 ! ! D67 D(11,10,15,14) -35.5919 0.0 -57.9921 estimate D2E/DX2 ! ! D68 D(11,10,15,23) 158.8714 180.0 121.1183 estimate D2E/DX2 ! ! D69 D(16,10,15,14) 170.1702 180.0 179.1238 estimate D2E/DX2 ! ! D70 D(16,10,15,23) 4.6335 0.0 -1.7659 estimate D2E/DX2 ! ! D71 D(10,11,12,13) 0.0131 0.0 0.0 estimate D2E/DX2 ! ! D72 D(10,11,12,19) -118.1552 -122.7473 -119.9353 estimate D2E/DX2 ! ! D73 D(10,11,12,20) 125.6424 122.7473 121.6931 estimate D2E/DX2 ! ! D74 D(17,11,12,13) 118.1854 122.7473 119.9353 estimate D2E/DX2 ! ! D75 D(17,11,12,19) 0.0171 0.0 0.0 estimate D2E/DX2 ! ! D76 D(17,11,12,20) -116.1853 -114.5055 -118.3717 estimate D2E/DX2 ! ! D77 D(18,11,12,13) -125.6105 -122.7473 -121.6931 estimate D2E/DX2 ! ! D78 D(18,11,12,19) 116.2213 114.5055 118.3717 estimate D2E/DX2 ! ! D79 D(18,11,12,20) 0.0188 0.0 0.0 estimate D2E/DX2 ! ! D80 D(10,11,18,5) -44.6681 -64.7753 -35.088 estimate D2E/DX2 ! ! D81 D(12,11,18,5) 82.0698 62.1394 86.3787 estimate D2E/DX2 ! ! D82 D(17,11,18,5) -159.4357 179.9214 -152.7143 estimate D2E/DX2 ! ! D83 D(11,12,13,2) 67.1217 75.5282 60.0732 estimate D2E/DX2 ! ! D84 D(11,12,13,14) -33.6942 0.0 -54.9659 estimate D2E/DX2 ! ! D85 D(11,12,13,21) 171.1894 180.0 -179.2023 estimate D2E/DX2 ! ! D86 D(19,12,13,2) -173.0963 -160.9157 -178.7166 estimate D2E/DX2 ! ! D87 D(19,12,13,14) 86.0878 123.5561 66.2443 estimate D2E/DX2 ! ! D88 D(19,12,13,21) -69.0286 -56.4439 -57.9922 estimate D2E/DX2 ! ! D89 D(20,12,13,2) -58.974 -48.0279 -62.447 estimate D2E/DX2 ! ! D90 D(20,12,13,14) -159.79 -123.5561 -177.486 estimate D2E/DX2 ! ! D91 D(20,12,13,21) 45.0936 56.4439 58.2775 estimate D2E/DX2 ! ! D92 D(11,12,20,3) -82.0876 -67.4325 -86.3787 estimate D2E/DX2 ! ! D93 D(13,12,20,3) 44.6549 59.4822 35.088 estimate D2E/DX2 ! ! D94 D(19,12,20,3) 159.4186 174.7855 152.7143 estimate D2E/DX2 ! ! D95 D(2,13,14,15) -67.7333 -66.9585 -58.5925 estimate D2E/DX2 ! ! D96 D(2,13,14,22) 97.8037 113.0415 122.2971 estimate D2E/DX2 ! ! D97 D(12,13,14,15) 35.592 0.0 57.9921 estimate D2E/DX2 ! ! D98 D(12,13,14,22) -158.8711 180.0 -121.1183 estimate D2E/DX2 ! ! D99 D(21,13,14,15) -170.176 -180.0 -179.1238 estimate D2E/DX2 ! ! D100 D(21,13,14,22) -4.639 0.0 1.7659 estimate D2E/DX2 ! ! D101 D(13,14,15,10) 0.0037 0.0 0.0 estimate D2E/DX2 ! ! D102 D(13,14,15,23) 165.6189 180.0 -179.0836 estimate D2E/DX2 ! ! D103 D(22,14,15,10) -165.6116 180.0 179.0836 estimate D2E/DX2 ! ! D104 D(22,14,15,23) 0.0036 0.0 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284796 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240210 -1.478943 23 1 0 -2.870553 1.239335 -1.479138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317759 1.479424 0.000000 4 O 2.330942 2.330931 1.400168 0.000000 5 C 1.479422 2.317744 2.277183 1.400178 0.000000 6 H 1.080120 2.216335 3.319393 3.305121 2.217417 7 H 2.216344 1.080122 2.217406 3.305105 3.319382 8 O 3.494463 2.437443 1.202141 2.272469 3.414551 9 O 2.437456 3.494456 3.414541 2.272460 1.202143 10 C 2.290683 3.011596 3.841621 3.720701 2.920828 11 C 2.940249 3.289978 3.566157 3.333327 3.027883 12 C 3.289936 2.940345 3.027930 3.333220 3.566008 13 C 3.011462 2.290457 2.920385 3.720269 3.841335 14 C 3.110752 2.777443 3.877380 4.561718 4.269796 15 C 2.777685 3.110740 4.269817 4.561911 3.877707 16 H 2.674757 3.739330 4.531875 4.142740 3.068332 17 H 3.968195 4.351535 4.629592 4.354670 4.029616 18 H 2.986109 3.496522 3.433303 2.791599 2.529328 19 H 4.351440 3.968219 4.029686 4.354647 4.629481 20 H 3.496724 2.986584 2.529740 2.791626 3.433268 21 H 3.739141 2.674462 3.067637 4.142065 4.531437 22 H 3.831181 3.348234 4.543081 5.400621 5.127164 23 H 3.348614 3.831222 5.127254 5.400945 4.543590 6 7 8 9 10 6 H 0.000000 7 H 2.679372 0.000000 8 O 4.465636 2.814934 0.000000 9 O 2.814974 4.465636 4.485357 0.000000 10 C 2.549812 3.718623 4.882668 3.402303 0.000000 11 C 3.615963 4.153494 4.413508 3.533817 1.514526 12 C 4.153449 3.616140 3.533916 4.413299 2.560303 13 C 3.718605 2.549713 3.401796 4.882422 2.734522 14 C 3.426097 2.824266 4.549967 5.196124 2.402861 15 C 2.824564 3.425961 5.196035 4.550426 1.391399 16 H 2.632884 4.474361 5.652655 3.169110 1.087461 17 H 4.523466 5.155066 5.402617 4.353752 2.107270 18 H 3.734666 4.504416 4.301996 2.808980 2.160200 19 H 5.154934 4.523537 4.353899 5.402459 3.267642 20 H 4.504606 3.735259 2.809485 4.301791 3.337413 21 H 4.474332 2.632786 3.168244 5.652244 3.813126 22 H 3.980434 3.032845 5.095167 6.089854 3.379488 23 H 3.033350 3.980297 6.089799 5.095876 2.154211 11 12 13 14 15 11 C 0.000000 12 C 1.558386 0.000000 13 C 2.560337 1.514532 0.000000 14 C 2.912327 2.508830 1.391417 0.000000 15 C 2.508865 2.912251 2.402873 1.403446 0.000000 16 H 2.219467 3.540942 3.813123 3.386844 2.148325 17 H 1.097931 2.181810 3.267872 3.448671 2.948121 18 H 1.093517 2.209910 3.337254 3.852876 3.394635 19 H 2.181817 1.097930 2.107216 2.947873 3.448316 20 H 2.209901 1.093530 2.160266 3.394715 3.852978 21 H 3.540964 2.219489 1.087460 2.148344 3.386861 22 H 3.998845 3.482279 2.154223 1.087698 2.159399 23 H 3.482306 3.998767 3.379512 2.159396 1.087701 16 17 18 19 20 16 H 0.000000 17 H 2.575618 0.000000 18 H 2.502343 1.743440 0.000000 19 H 4.216113 2.281116 2.904897 0.000000 20 H 4.221625 2.904680 2.366479 1.743440 0.000000 21 H 4.884710 4.216328 4.221443 2.575664 2.502369 22 H 4.271798 4.483682 4.935096 3.800605 4.299802 23 H 2.477196 3.800829 4.299732 4.483275 4.935221 21 22 23 21 H 0.000000 22 H 2.477217 0.000000 23 H 4.271834 2.479545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284795 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240209 -1.478943 23 1 0 -2.870553 1.239336 -1.479138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958806 0.8576644 0.6606295 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1707396312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310956 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 ********************************************************************** 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) (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) (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) (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) (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) (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) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16471 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68559 1.70753 1.71615 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48851 4.55245 Alpha virt. eigenvalues -- 4.58704 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385454 0.356863 -0.029124 -0.098229 0.327346 0.365869 2 C 0.356863 5.385463 0.327321 -0.098225 -0.029124 -0.031302 3 C -0.029124 0.327321 4.324117 0.209107 -0.024536 0.004090 4 O -0.098229 -0.098225 0.209107 8.376162 0.209098 0.002656 5 C 0.327346 -0.029124 -0.024536 0.209098 4.324128 -0.029700 6 H 0.365869 -0.031302 0.004090 0.002656 -0.029700 0.528277 7 H -0.031303 0.365871 -0.029700 0.002656 0.004091 -0.002775 8 O 0.003832 -0.074054 0.590934 -0.063852 -0.000008 -0.000034 9 O -0.074050 0.003831 -0.000007 -0.063854 0.590922 0.000190 10 C 0.099033 -0.016543 -0.000145 -0.001344 -0.001986 -0.010200 11 C -0.004644 -0.009482 0.000600 0.001218 -0.004080 0.000907 12 C -0.009486 -0.004654 -0.004081 0.001223 0.000600 0.000096 13 C -0.016546 0.099061 -0.001991 -0.001347 -0.000146 0.000915 14 C -0.028568 -0.010276 0.000629 -0.000002 0.000411 -0.000017 15 C -0.010261 -0.028560 0.000411 -0.000002 0.000628 -0.004734 16 H -0.011798 0.001322 -0.000007 0.000042 -0.000329 -0.000684 17 H 0.001865 0.000118 -0.000058 0.000040 0.000185 -0.000035 18 H -0.008227 0.000913 -0.000192 -0.000006 0.007969 0.000149 19 H 0.000118 0.001864 0.000185 0.000040 -0.000058 0.000005 20 H 0.000913 -0.008215 0.007961 -0.000003 -0.000193 -0.000021 21 H 0.001323 -0.011808 -0.000330 0.000042 -0.000007 -0.000033 22 H -0.000162 0.000790 -0.000021 0.000000 0.000006 -0.000002 23 H 0.000790 -0.000162 0.000006 0.000000 -0.000021 0.000775 7 8 9 10 11 12 1 C -0.031303 0.003832 -0.074050 0.099033 -0.004644 -0.009486 2 C 0.365871 -0.074054 0.003831 -0.016543 -0.009482 -0.004654 3 C -0.029700 0.590934 -0.000007 -0.000145 0.000600 -0.004081 4 O 0.002656 -0.063852 -0.063854 -0.001344 0.001218 0.001223 5 C 0.004091 -0.000008 0.590922 -0.001986 -0.004080 0.000600 6 H -0.002775 -0.000034 0.000190 -0.010200 0.000907 0.000096 7 H 0.528284 0.000190 -0.000034 0.000915 0.000096 0.000909 8 O 0.000190 7.998515 -0.000030 0.000013 0.000024 -0.003710 9 O -0.000034 -0.000030 7.998522 -0.000622 -0.003713 0.000024 10 C 0.000915 0.000013 -0.000622 4.979755 0.381309 -0.033538 11 C 0.000096 0.000024 -0.003713 0.381309 5.081284 0.321505 12 C 0.000909 -0.003710 0.000024 -0.033538 0.321505 5.081287 13 C -0.010210 -0.000624 0.000013 -0.022525 -0.033531 0.381304 14 C -0.004739 0.000156 0.000003 -0.039097 -0.029370 -0.031819 15 C -0.000017 0.000003 0.000156 0.538861 -0.031817 -0.029365 16 H -0.000033 0.000000 0.002157 0.364985 -0.045516 0.004806 17 H 0.000005 -0.000001 -0.000021 -0.038405 0.376815 -0.032829 18 H -0.000021 -0.000013 0.004255 -0.031114 0.360077 -0.026267 19 H -0.000035 -0.000021 -0.000001 0.001984 -0.032827 0.376814 20 H 0.000148 0.004247 -0.000014 0.001459 -0.026269 0.360086 21 H -0.000684 0.002163 0.000000 0.000205 0.004806 -0.045511 22 H 0.000777 -0.000001 0.000000 0.005577 -0.000144 0.005150 23 H -0.000002 0.000000 -0.000001 -0.048888 0.005151 -0.000144 13 14 15 16 17 18 1 C -0.016546 -0.028568 -0.010261 -0.011798 0.001865 -0.008227 2 C 0.099061 -0.010276 -0.028560 0.001322 0.000118 0.000913 3 C -0.001991 0.000629 0.000411 -0.000007 -0.000058 -0.000192 4 O -0.001347 -0.000002 -0.000002 0.000042 0.000040 -0.000006 5 C -0.000146 0.000411 0.000628 -0.000329 0.000185 0.007969 6 H 0.000915 -0.000017 -0.004734 -0.000684 -0.000035 0.000149 7 H -0.010210 -0.004739 -0.000017 -0.000033 0.000005 -0.000021 8 O -0.000624 0.000156 0.000003 0.000000 -0.000001 -0.000013 9 O 0.000013 0.000003 0.000156 0.002157 -0.000021 0.004255 10 C -0.022525 -0.039097 0.538861 0.364985 -0.038405 -0.031114 11 C -0.033531 -0.029370 -0.031817 -0.045516 0.376815 0.360077 12 C 0.381304 -0.031819 -0.029365 0.004806 -0.032829 -0.026267 13 C 4.979820 0.538821 -0.039106 0.000205 0.001987 0.001457 14 C 0.538821 4.899107 0.514823 0.006560 0.001709 0.000809 15 C -0.039106 0.514823 4.899026 -0.039221 -0.006103 0.003525 16 H 0.000205 0.006560 -0.039221 0.562656 -0.000810 -0.000897 17 H 0.001987 0.001709 -0.006103 -0.000810 0.572291 -0.035938 18 H 0.001457 0.000809 0.003525 -0.000897 -0.035938 0.544449 19 H -0.038409 -0.006107 0.001710 -0.000103 -0.012211 0.003827 20 H -0.031109 0.003526 0.000809 -0.000129 0.003826 -0.008526 21 H 0.364982 -0.039218 0.006560 -0.000003 -0.000103 -0.000129 22 H -0.048887 0.370491 -0.047981 -0.000125 -0.000004 0.000013 23 H 0.005577 -0.047985 0.370492 -0.006821 -0.000045 -0.000168 19 20 21 22 23 1 C 0.000118 0.000913 0.001323 -0.000162 0.000790 2 C 0.001864 -0.008215 -0.011808 0.000790 -0.000162 3 C 0.000185 0.007961 -0.000330 -0.000021 0.000006 4 O 0.000040 -0.000003 0.000042 0.000000 0.000000 5 C -0.000058 -0.000193 -0.000007 0.000006 -0.000021 6 H 0.000005 -0.000021 -0.000033 -0.000002 0.000775 7 H -0.000035 0.000148 -0.000684 0.000777 -0.000002 8 O -0.000021 0.004247 0.002163 -0.000001 0.000000 9 O -0.000001 -0.000014 0.000000 0.000000 -0.000001 10 C 0.001984 0.001459 0.000205 0.005577 -0.048888 11 C -0.032827 -0.026269 0.004806 -0.000144 0.005151 12 C 0.376814 0.360086 -0.045511 0.005150 -0.000144 13 C -0.038409 -0.031109 0.364982 -0.048887 0.005577 14 C -0.006107 0.003526 -0.039218 0.370491 -0.047985 15 C 0.001710 0.000809 0.006560 -0.047981 0.370492 16 H -0.000103 -0.000129 -0.000003 -0.000125 -0.006821 17 H -0.012211 0.003826 -0.000103 -0.000004 -0.000045 18 H 0.003827 -0.008526 -0.000129 0.000013 -0.000168 19 H 0.572289 -0.035936 -0.000809 -0.000045 -0.000004 20 H -0.035936 0.544446 -0.000899 -0.000168 0.000013 21 H -0.000809 -0.000899 0.562634 -0.006820 -0.000125 22 H -0.000045 -0.000168 -0.006820 0.585936 -0.006812 23 H -0.000004 0.000013 -0.000125 -0.006812 0.585946 Mulliken charges: 1 1 C -0.221010 2 C -0.221013 3 C 0.624832 4 O -0.475420 5 C 0.624804 6 H 0.175609 7 H 0.175613 8 O -0.457729 9 O -0.457727 10 C -0.129689 11 C -0.312401 12 C -0.312399 13 C -0.129710 14 C -0.099848 15 C -0.099837 16 H 0.163741 17 H 0.167725 18 H 0.184057 19 H 0.167731 20 H 0.184047 21 H 0.163764 22 H 0.142432 23 H 0.142427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045401 2 C -0.045400 3 C 0.624832 4 O -0.475420 5 C 0.624804 8 O -0.457729 9 O -0.457727 10 C 0.034052 11 C 0.039381 12 C 0.039379 13 C 0.034054 14 C 0.042584 15 C 0.042590 Electronic spatial extent (au): = 1897.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0003 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5811 ZZ= 8.7931 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0013 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0007 XXZ= -10.7846 XZZ= 0.2124 YZZ= -0.0005 YYZ= -4.0868 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8644 YYYY= -844.9384 ZZZZ= -410.8825 XXXY= -0.0049 XXXZ= 8.2181 YYYX= -0.0038 YYYZ= 0.0030 ZZZX= 4.2191 ZZZY= -0.0005 XXYY= -374.7121 XXZZ= -253.6006 YYZZ= -189.1890 XXYZ= 0.0028 YYXZ= 0.9347 ZZXY= 0.0004 N-N= 8.141707396312D+02 E-N=-3.055694587429D+03 KE= 6.071046632448D+02 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 0.000004380 0.000000730 -0.000003455 2 6 -0.000001766 -0.000001023 0.000004897 3 6 0.000002933 0.000001395 0.000002778 4 8 0.000002152 -0.000003127 0.000002954 5 6 -0.000003941 0.000001252 0.000001467 6 1 0.000002166 0.000000537 0.000001008 7 1 0.000002546 0.000000960 0.000000890 8 8 0.000001391 -0.000000327 0.000003629 9 8 -0.000001074 0.000000097 0.000001638 10 6 0.000002425 0.000003837 0.000005116 11 6 -0.000004911 -0.000003243 -0.000003475 12 6 0.000001884 -0.000002943 0.000002873 13 6 -0.000003968 0.000003747 -0.000007805 14 6 0.000002848 -0.000001553 0.000004099 15 6 0.000000092 -0.000002945 -0.000007405 16 1 0.000000342 0.000000136 -0.000001821 17 1 -0.000002837 0.000000773 -0.000002564 18 1 -0.000000849 -0.000000022 0.000005302 19 1 -0.000002438 0.000001242 -0.000000685 20 1 -0.000004250 0.000001700 -0.000003898 21 1 -0.000000471 -0.000000542 -0.000000229 22 1 0.000000016 -0.000000406 -0.000002467 23 1 0.000003329 -0.000000275 -0.000002847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007805 RMS 0.000002866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004459 RMS 0.000000868 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01250 0.01612 0.02021 0.02163 0.02279 Eigenvalues --- 0.02307 0.02782 0.02786 0.02817 0.02935 Eigenvalues --- 0.03194 0.03255 0.03643 0.03847 0.03998 Eigenvalues --- 0.04006 0.04296 0.04558 0.04587 0.05309 Eigenvalues --- 0.05320 0.05435 0.06282 0.06451 0.06817 Eigenvalues --- 0.06934 0.07383 0.07532 0.08235 0.08366 Eigenvalues --- 0.10606 0.11476 0.11737 0.13362 0.15265 Eigenvalues --- 0.15598 0.16818 0.17398 0.17895 0.18295 Eigenvalues --- 0.22308 0.25288 0.27945 0.28374 0.29475 Eigenvalues --- 0.32304 0.33380 0.33912 0.33912 0.34641 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35978 Eigenvalues --- 0.35980 0.40481 0.41492 0.43284 0.43580 Eigenvalues --- 0.46182 1.03754 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R10 D75 D72 D74 1 0.24658 -0.23596 -0.19906 -0.19060 -0.19044 D71 D49 D55 D48 D47 1 -0.18198 0.16189 0.15936 0.15701 0.15689 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06120 0.06120 0.00000 0.04296 2 R2 0.00604 0.00604 0.00000 0.01612 3 R3 0.00502 0.00502 0.00000 0.02021 4 R4 -0.26373 -0.26373 0.00000 0.02163 5 R5 0.00704 0.00704 0.00000 0.02279 6 R6 0.00502 0.00502 0.00000 0.02307 7 R7 -0.26020 -0.26020 0.00000 0.02782 8 R8 0.00328 0.00328 0.00000 0.02786 9 R9 -0.00080 -0.00080 0.00000 0.02817 10 R10 0.31797 0.31797 0.00000 0.02935 11 R11 0.00290 0.00290 0.00000 0.03194 12 R12 -0.00080 -0.00080 0.00000 0.03255 13 R13 0.31661 0.31661 0.00000 0.03643 14 R14 0.02261 0.02261 0.00000 0.03847 15 R15 0.05826 0.05826 0.00000 0.03998 16 R16 0.00175 0.00175 0.00000 0.04006 17 R17 -0.00019 -0.00019 0.00000 0.01250 18 R18 -0.00180 -0.00180 0.00000 0.04558 19 R19 0.00417 0.00417 0.00000 0.04587 20 R20 0.02177 0.02177 0.00000 0.05309 21 R21 -0.00180 -0.00180 0.00000 0.05320 22 R22 0.00399 0.00399 0.00000 0.05435 23 R23 0.05816 0.05816 0.00000 0.06282 24 R24 0.00175 0.00175 0.00000 0.06451 25 R25 -0.03875 -0.03875 0.00000 0.06817 26 R26 -0.00041 -0.00041 0.00000 0.06934 27 R27 -0.00041 -0.00041 0.00000 0.07383 28 A1 -0.00736 -0.00736 0.00000 0.07532 29 A2 -0.04752 -0.04752 0.00000 0.08235 30 A3 0.00353 0.00353 0.00000 0.08366 31 A4 -0.03246 -0.03246 0.00000 0.10606 32 A5 0.04891 0.04891 0.00000 0.11476 33 A6 0.10862 0.10862 0.00000 0.11737 34 A7 -0.00830 -0.00830 0.00000 0.13362 35 A8 -0.04700 -0.04700 0.00000 0.15265 36 A9 0.00126 0.00126 0.00000 0.15598 37 A10 -0.03223 -0.03223 0.00000 0.16818 38 A11 0.05353 0.05353 0.00000 0.17398 39 A12 0.10725 0.10725 0.00000 0.17895 40 A13 0.00250 0.00250 0.00000 0.18295 41 A14 -0.00256 -0.00256 0.00000 0.22308 42 A15 -0.05552 -0.05552 0.00000 0.25288 43 A16 0.00001 0.00001 0.00000 0.27945 44 A17 0.03653 0.03653 0.00000 0.28374 45 A18 0.01847 0.01847 0.00000 0.29475 46 A19 0.01185 0.01185 0.00000 0.32304 47 A20 0.00248 0.00248 0.00000 0.33380 48 A21 -0.00290 -0.00290 0.00000 0.33912 49 A22 -0.05290 -0.05290 0.00000 0.33912 50 A23 0.00037 0.00037 0.00000 0.34641 51 A24 0.03024 0.03024 0.00000 0.35080 52 A25 0.02130 0.02130 0.00000 0.35080 53 A26 0.09130 0.09130 0.00000 0.35108 54 A27 0.04856 0.04856 0.00000 0.35108 55 A28 0.01210 0.01210 0.00000 0.35978 56 A29 -0.04886 -0.04886 0.00000 0.35980 57 A30 -0.00552 -0.00552 0.00000 0.40481 58 A31 -0.01206 -0.01206 0.00000 0.41492 59 A32 -0.01697 -0.01697 0.00000 0.43284 60 A33 0.00037 0.00037 0.00000 0.43580 61 A34 0.01069 0.01069 0.00000 0.46182 62 A35 0.00687 0.00687 0.00000 1.03754 63 A36 -0.00453 -0.00453 0.00000 1.03754 64 A37 0.00541 0.00541 0.000001000.00000 65 A38 -0.01673 -0.01673 0.000001000.00000 66 A39 0.00635 0.00635 0.000001000.00000 67 A40 -0.00235 -0.00235 0.000001000.00000 68 A41 0.00108 0.00108 0.000001000.00000 69 A42 0.00836 0.00836 0.000001000.00000 70 A43 0.00505 0.00505 0.000001000.00000 71 A44 0.08991 0.08991 0.000001000.00000 72 A45 0.04987 0.04987 0.000001000.00000 73 A46 0.01250 0.01250 0.000001000.00000 74 A47 -0.04870 -0.04870 0.000001000.00000 75 A48 -0.00616 -0.00616 0.000001000.00000 76 A49 -0.01174 -0.01174 0.000001000.00000 77 A50 -0.01926 -0.01926 0.000001000.00000 78 A51 0.00544 0.00544 0.000001000.00000 79 A52 0.01929 0.01929 0.000001000.00000 80 A53 -0.01918 -0.01918 0.000001000.00000 81 A54 0.00531 0.00531 0.000001000.00000 82 A55 0.01927 0.01927 0.000001000.00000 83 A56 -0.08794 -0.08794 0.000001000.00000 84 A57 -0.08607 -0.08607 0.000001000.00000 85 D1 -0.00025 -0.00025 0.000001000.00000 86 D2 0.17815 0.17815 0.000001000.00000 87 D3 0.05700 0.05700 0.000001000.00000 88 D4 -0.17825 -0.17825 0.000001000.00000 89 D5 0.00015 0.00015 0.000001000.00000 90 D6 -0.12099 -0.12099 0.000001000.00000 91 D7 -0.05363 -0.05363 0.000001000.00000 92 D8 0.12477 0.12477 0.000001000.00000 93 D9 0.00362 0.00362 0.000001000.00000 94 D10 0.00556 0.00556 0.000001000.00000 95 D11 0.00827 0.00827 0.000001000.00000 96 D12 -0.00919 -0.00919 0.000001000.00000 97 D13 0.17463 0.17463 0.000001000.00000 98 D14 0.17734 0.17734 0.000001000.00000 99 D15 0.15989 0.15989 0.000001000.00000 100 D16 0.02664 0.02664 0.000001000.00000 101 D17 0.02935 0.02935 0.000001000.00000 102 D18 -0.02441 -0.02441 0.000001000.00000 103 D19 -0.00321 -0.00321 0.000001000.00000 104 D20 -0.00383 -0.00383 0.000001000.00000 105 D21 -0.03662 -0.03662 0.000001000.00000 106 D22 -0.01542 -0.01542 0.000001000.00000 107 D23 -0.01604 -0.01604 0.000001000.00000 108 D24 -0.03073 -0.03073 0.000001000.00000 109 D25 -0.00954 -0.00954 0.000001000.00000 110 D26 -0.01016 -0.01016 0.000001000.00000 111 D27 -0.00515 -0.00515 0.000001000.00000 112 D28 -0.00802 -0.00802 0.000001000.00000 113 D29 0.01536 0.01536 0.000001000.00000 114 D30 -0.17445 -0.17445 0.000001000.00000 115 D31 -0.17732 -0.17732 0.000001000.00000 116 D32 -0.15394 -0.15394 0.000001000.00000 117 D33 -0.02531 -0.02531 0.000001000.00000 118 D34 -0.02819 -0.02819 0.000001000.00000 119 D35 0.01760 0.01760 0.000001000.00000 120 D36 -0.00336 -0.00336 0.000001000.00000 121 D37 -0.00206 -0.00206 0.000001000.00000 122 D38 0.02992 0.02992 0.000001000.00000 123 D39 0.00895 0.00895 0.000001000.00000 124 D40 0.01025 0.01025 0.000001000.00000 125 D41 0.02451 0.02451 0.000001000.00000 126 D42 0.00354 0.00354 0.000001000.00000 127 D43 0.00484 0.00484 0.000001000.00000 128 D44 0.00742 0.00742 0.000001000.00000 129 D45 0.01003 0.01003 0.000001000.00000 130 D46 0.05429 0.05429 0.000001000.00000 131 D47 0.00418 0.00418 0.000001000.00000 132 D48 0.01133 0.01133 0.000001000.00000 133 D49 0.00823 0.00823 0.000001000.00000 134 D50 -0.00759 -0.00759 0.000001000.00000 135 D51 -0.01006 -0.01006 0.000001000.00000 136 D52 -0.05373 -0.05373 0.000001000.00000 137 D53 -0.01664 -0.01664 0.000001000.00000 138 D54 -0.02344 -0.02344 0.000001000.00000 139 D55 -0.02071 -0.02071 0.000001000.00000 140 D56 0.04449 0.04449 0.000001000.00000 141 D57 0.04564 0.04564 0.000001000.00000 142 D58 0.03379 0.03379 0.000001000.00000 143 D59 0.14351 0.14351 0.000001000.00000 144 D60 0.14466 0.14466 0.000001000.00000 145 D61 0.13281 0.13281 0.000001000.00000 146 D62 -0.01766 -0.01766 0.000001000.00000 147 D63 -0.01650 -0.01650 0.000001000.00000 148 D64 -0.02836 -0.02836 0.000001000.00000 149 D65 -0.02715 -0.02715 0.000001000.00000 150 D66 -0.05385 -0.05385 0.000001000.00000 151 D67 -0.15207 -0.15207 0.000001000.00000 152 D68 -0.17877 -0.17877 0.000001000.00000 153 D69 0.01366 0.01366 0.000001000.00000 154 D70 -0.01304 -0.01304 0.000001000.00000 155 D71 0.00037 0.00037 0.000001000.00000 156 D72 0.00519 0.00519 0.000001000.00000 157 D73 -0.00352 -0.00352 0.000001000.00000 158 D74 -0.00513 -0.00513 0.000001000.00000 159 D75 -0.00032 -0.00032 0.000001000.00000 160 D76 -0.00902 -0.00902 0.000001000.00000 161 D77 0.00308 0.00308 0.000001000.00000 162 D78 0.00789 0.00789 0.000001000.00000 163 D79 -0.00081 -0.00081 0.000001000.00000 164 D80 0.06667 0.06667 0.000001000.00000 165 D81 0.04906 0.04906 0.000001000.00000 166 D82 0.05816 0.05816 0.000001000.00000 167 D83 -0.04429 -0.04429 0.000001000.00000 168 D84 -0.14404 -0.14404 0.000001000.00000 169 D85 0.01738 0.01738 0.000001000.00000 170 D86 -0.04549 -0.04549 0.000001000.00000 171 D87 -0.14524 -0.14524 0.000001000.00000 172 D88 0.01618 0.01618 0.000001000.00000 173 D89 -0.03482 -0.03482 0.000001000.00000 174 D90 -0.13457 -0.13457 0.000001000.00000 175 D91 0.02685 0.02685 0.000001000.00000 176 D92 -0.04107 -0.04107 0.000001000.00000 177 D93 -0.05850 -0.05850 0.000001000.00000 178 D94 -0.05047 -0.05047 0.000001000.00000 179 D95 0.02776 0.02776 0.000001000.00000 180 D96 0.05479 0.05479 0.000001000.00000 181 D97 0.15187 0.15187 0.000001000.00000 182 D98 0.17889 0.17889 0.000001000.00000 183 D99 -0.01436 -0.01436 0.000001000.00000 184 D100 0.01266 0.01266 0.000001000.00000 185 D101 0.00034 0.00034 0.000001000.00000 186 D102 0.02487 0.02487 0.000001000.00000 187 D103 -0.02452 -0.02452 0.000001000.00000 188 D104 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.296315650D-02 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.02292081 RMS(Int)= 0.00064785 Iteration 2 RMS(Cart)= 0.00070800 RMS(Int)= 0.00037493 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00000 0.00000 -0.02749 -0.02765 2.61400 R2 2.79570 0.00000 0.00000 -0.00271 -0.00279 2.79291 R3 2.04113 0.00000 0.00000 -0.00225 -0.00225 2.03888 R4 4.32876 0.00000 0.00000 0.11847 0.11808 4.44684 R5 2.79571 0.00000 0.00000 -0.00316 -0.00322 2.79249 R6 2.04113 0.00000 0.00000 -0.00225 -0.00225 2.03888 R7 4.32834 0.00000 0.00000 0.11688 0.11655 4.44489 R8 2.64593 0.00000 0.00000 -0.00147 -0.00159 2.64435 R9 2.27172 0.00000 0.00000 0.00036 0.00036 2.27208 R10 4.78052 0.00000 0.00000 -0.14283 -0.14267 4.63784 R11 2.64595 0.00000 0.00000 -0.00130 -0.00143 2.64452 R12 2.27172 0.00000 0.00000 0.00036 0.00036 2.27208 R13 4.77974 0.00000 0.00000 -0.14222 -0.14205 4.63769 R14 2.86204 0.00000 0.00000 -0.01016 -0.00994 2.85210 R15 2.62936 0.00000 0.00000 -0.02617 -0.02606 2.60330 R16 2.05500 0.00000 0.00000 -0.00079 -0.00079 2.05422 R17 2.94492 0.00000 0.00000 0.00009 0.00016 2.94508 R18 2.07479 0.00000 0.00000 0.00081 0.00081 2.07559 R19 2.06645 0.00000 0.00000 -0.00187 -0.00173 2.06472 R20 2.86205 0.00000 0.00000 -0.00978 -0.00961 2.85244 R21 2.07479 0.00000 0.00000 0.00081 0.00081 2.07559 R22 2.06647 0.00000 0.00000 -0.00179 -0.00165 2.06482 R23 2.62940 0.00000 0.00000 -0.02613 -0.02601 2.60339 R24 2.05500 0.00000 0.00000 -0.00079 -0.00079 2.05422 R25 2.65213 0.00000 0.00000 0.01740 0.01764 2.66976 R26 2.05545 0.00000 0.00000 0.00019 0.00019 2.05564 R27 2.05546 0.00000 0.00000 0.00019 0.00019 2.05564 A1 1.87252 0.00000 0.00000 0.00331 0.00326 1.87578 A2 2.20583 0.00000 0.00000 0.02134 0.02016 2.22599 A3 1.86683 0.00000 0.00000 -0.00159 -0.00177 1.86507 A4 2.08131 0.00000 0.00000 0.01458 0.01268 2.09399 A5 1.73311 0.00000 0.00000 -0.02197 -0.02222 1.71090 A6 1.58851 0.00000 0.00000 -0.04879 -0.04799 1.54052 A7 1.87253 0.00000 0.00000 0.00373 0.00364 1.87617 A8 2.20584 0.00000 0.00000 0.02111 0.01997 2.22581 A9 1.86690 0.00000 0.00000 -0.00057 -0.00075 1.86616 A10 2.08128 0.00000 0.00000 0.01448 0.01256 2.09384 A11 1.73290 0.00000 0.00000 -0.02404 -0.02424 1.70866 A12 1.58862 0.00000 0.00000 -0.04818 -0.04742 1.54120 A13 1.88593 0.00000 0.00000 -0.00112 -0.00092 1.88501 A14 2.27663 0.00000 0.00000 0.00115 0.00100 2.27763 A15 1.61509 0.00000 0.00000 0.02494 0.02473 1.63982 A16 2.12042 0.00000 0.00000 0.00000 -0.00005 2.12037 A17 1.49069 0.00000 0.00000 -0.01641 -0.01631 1.47438 A18 1.57877 0.00000 0.00000 -0.00830 -0.00829 1.57048 A19 1.89919 0.00000 0.00000 -0.00532 -0.00557 1.89361 A20 1.88594 0.00000 0.00000 -0.00111 -0.00093 1.88501 A21 2.27666 0.00000 0.00000 0.00130 0.00115 2.27780 A22 1.61499 0.00000 0.00000 0.02376 0.02355 1.63854 A23 2.12039 0.00000 0.00000 -0.00017 -0.00020 2.12020 A24 1.49095 0.00000 0.00000 -0.01358 -0.01346 1.47748 A25 1.57864 0.00000 0.00000 -0.00957 -0.00956 1.56908 A26 1.73059 0.00000 0.00000 -0.04101 -0.04072 1.68987 A27 1.65440 0.00000 0.00000 -0.02181 -0.02105 1.63335 A28 1.71674 0.00000 0.00000 -0.00544 -0.00573 1.71101 A29 2.08274 0.00000 0.00000 0.02195 0.02026 2.10300 A30 2.02650 0.00000 0.00000 0.00248 0.00189 2.02840 A31 2.08817 0.00000 0.00000 0.00542 0.00493 2.09310 A32 1.96955 0.00000 0.00000 0.00762 0.00721 1.97676 A33 1.85777 0.00000 0.00000 -0.00017 -0.00022 1.85755 A34 1.93404 0.00000 0.00000 -0.00480 -0.00418 1.92986 A35 1.90618 0.00000 0.00000 -0.00309 -0.00294 1.90324 A36 1.94927 0.00000 0.00000 0.00203 0.00172 1.95099 A37 1.83988 0.00000 0.00000 -0.00243 -0.00241 1.83747 A38 1.96958 0.00000 0.00000 0.00751 0.00710 1.97668 A39 1.90619 0.00000 0.00000 -0.00285 -0.00271 1.90348 A40 1.94924 0.00000 0.00000 0.00106 0.00081 1.95006 A41 1.85769 0.00000 0.00000 -0.00049 -0.00052 1.85718 A42 1.93411 0.00000 0.00000 -0.00376 -0.00319 1.93092 A43 1.83986 0.00000 0.00000 -0.00227 -0.00226 1.83760 A44 1.73084 0.00000 0.00000 -0.04039 -0.04010 1.69073 A45 1.65435 0.00000 0.00000 -0.02240 -0.02163 1.63272 A46 1.71665 0.00000 0.00000 -0.00561 -0.00588 1.71077 A47 2.08266 0.00000 0.00000 0.02187 0.02019 2.10285 A48 2.02653 0.00000 0.00000 0.00277 0.00217 2.02870 A49 2.08817 0.00000 0.00000 0.00527 0.00478 2.09295 A50 2.06953 0.00000 0.00000 0.00865 0.00822 2.07775 A51 2.09749 0.00000 0.00000 -0.00244 -0.00226 2.09523 A52 2.08825 0.00000 0.00000 -0.00866 -0.00846 2.07979 A53 2.06954 0.00000 0.00000 0.00862 0.00817 2.07771 A54 2.09749 0.00000 0.00000 -0.00238 -0.00220 2.09530 A55 2.08824 0.00000 0.00000 -0.00866 -0.00844 2.07980 A56 1.85947 0.00000 0.00000 0.03950 0.03957 1.89904 A57 1.85908 0.00000 0.00000 0.03866 0.03875 1.89783 D1 0.00001 0.00000 0.00000 0.00011 0.00010 0.00011 D2 -2.61590 0.00000 0.00000 -0.08002 -0.08051 -2.69642 D3 1.84593 0.00000 0.00000 -0.02561 -0.02592 1.82000 D4 2.61591 0.00000 0.00000 0.08007 0.08056 2.69648 D5 0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00005 D6 -1.82135 0.00000 0.00000 0.05435 0.05454 -1.76681 D7 -1.84613 0.00000 0.00000 0.02409 0.02443 -1.82170 D8 1.82115 0.00000 0.00000 -0.05604 -0.05619 1.76496 D9 -0.00020 0.00000 0.00000 -0.00163 -0.00160 -0.00180 D10 -0.07447 0.00000 0.00000 -0.00250 -0.00249 -0.07696 D11 3.08871 0.00000 0.00000 -0.00371 -0.00359 3.08512 D12 -1.57565 0.00000 0.00000 0.00413 0.00411 -1.57153 D13 -2.73466 0.00000 0.00000 -0.07844 -0.07867 -2.81334 D14 0.42851 0.00000 0.00000 -0.07966 -0.07977 0.34874 D15 2.04734 0.00000 0.00000 -0.07182 -0.07206 1.97528 D16 1.86521 0.00000 0.00000 -0.01197 -0.01222 1.85299 D17 -1.25480 0.00000 0.00000 -0.01318 -0.01332 -1.26812 D18 1.09257 0.00000 0.00000 0.01097 0.01084 1.10341 D19 -1.01508 0.00000 0.00000 0.00144 0.00137 -1.01371 D20 -3.12570 0.00000 0.00000 0.00172 0.00176 -3.12394 D21 -0.85160 0.00000 0.00000 0.01645 0.01636 -0.83524 D22 -2.95926 0.00000 0.00000 0.00693 0.00690 -2.95236 D23 1.21331 0.00000 0.00000 0.00720 0.00728 1.22060 D24 -2.94382 0.00000 0.00000 0.01381 0.01354 -2.93027 D25 1.23172 0.00000 0.00000 0.00428 0.00408 1.23580 D26 -0.87890 0.00000 0.00000 0.00456 0.00446 -0.87443 D27 0.07446 0.00000 0.00000 0.00231 0.00232 0.07678 D28 -3.08872 0.00000 0.00000 0.00360 0.00348 -3.08524 D29 1.57540 0.00000 0.00000 -0.00690 -0.00690 1.56850 D30 2.73467 0.00000 0.00000 0.07836 0.07861 2.81328 D31 -0.42851 0.00000 0.00000 0.07965 0.07977 -0.34874 D32 -2.04758 0.00000 0.00000 0.06915 0.06939 -1.97819 D33 -1.86521 0.00000 0.00000 0.01137 0.01163 -1.85358 D34 1.25480 0.00000 0.00000 0.01266 0.01279 1.26759 D35 -1.09214 0.00000 0.00000 -0.00791 -0.00780 -1.09995 D36 1.01547 0.00000 0.00000 0.00151 0.00157 1.01704 D37 3.12606 0.00000 0.00000 0.00093 0.00088 3.12694 D38 0.85198 0.00000 0.00000 -0.01344 -0.01342 0.83856 D39 2.95960 0.00000 0.00000 -0.00402 -0.00405 2.95554 D40 -1.21300 0.00000 0.00000 -0.00461 -0.00473 -1.21773 D41 2.94417 0.00000 0.00000 -0.01101 -0.01073 2.93344 D42 -1.23140 0.00000 0.00000 -0.00159 -0.00136 -1.23276 D43 0.87919 0.00000 0.00000 -0.00217 -0.00204 0.87715 D44 -0.12235 0.00000 0.00000 -0.00334 -0.00331 -0.12566 D45 3.03851 0.00000 0.00000 -0.00451 -0.00436 3.03415 D46 -1.71369 0.00000 0.00000 -0.02439 -0.02420 -1.73790 D47 -0.09996 0.00000 0.00000 -0.00188 -0.00212 -0.10209 D48 1.78360 0.00000 0.00000 -0.00509 -0.00541 1.77819 D49 -2.37792 0.00000 0.00000 -0.00370 -0.00380 -2.38173 D50 0.12235 0.00000 0.00000 0.00341 0.00337 0.12573 D51 -3.03850 0.00000 0.00000 0.00452 0.00437 -3.03413 D52 1.71368 0.00000 0.00000 0.02413 0.02393 1.73761 D53 0.10033 0.00000 0.00000 0.00747 0.00779 0.10812 D54 -1.78325 0.00000 0.00000 0.01053 0.01086 -1.77239 D55 2.37830 0.00000 0.00000 0.00930 0.00944 2.38774 D56 -1.17174 0.00000 0.00000 -0.01998 -0.02006 -1.19180 D57 3.02083 0.00000 0.00000 -0.02050 -0.02050 3.00033 D58 1.02899 0.00000 0.00000 -0.01518 -0.01550 1.01350 D59 0.58776 0.00000 0.00000 -0.06446 -0.06474 0.52301 D60 -1.50285 0.00000 0.00000 -0.06498 -0.06518 -1.56804 D61 2.78849 0.00000 0.00000 -0.05966 -0.06018 2.72832 D62 -2.98803 0.00000 0.00000 0.00793 0.00791 -2.98013 D63 1.20454 0.00000 0.00000 0.00741 0.00747 1.21201 D64 -0.78729 0.00000 0.00000 0.01274 0.01247 -0.77482 D65 1.18193 0.00000 0.00000 0.01220 0.01217 1.19410 D66 -1.70723 0.00000 0.00000 0.02419 0.02414 -1.68309 D67 -0.62120 0.00000 0.00000 0.06831 0.06857 -0.55263 D68 2.77283 0.00000 0.00000 0.08030 0.08054 2.85337 D69 2.97003 0.00000 0.00000 -0.00613 -0.00620 2.96383 D70 0.08087 0.00000 0.00000 0.00586 0.00578 0.08664 D71 0.00023 0.00000 0.00000 -0.00017 -0.00015 0.00007 D72 -2.06220 0.00000 0.00000 -0.00233 -0.00211 -2.06430 D73 2.19287 0.00000 0.00000 0.00158 0.00185 2.19472 D74 2.06272 0.00000 0.00000 0.00231 0.00209 2.06482 D75 0.00030 0.00000 0.00000 0.00014 0.00014 0.00044 D76 -2.02782 0.00000 0.00000 0.00405 0.00410 -2.02372 D77 -2.19232 0.00000 0.00000 -0.00138 -0.00166 -2.19398 D78 2.02844 0.00000 0.00000 -0.00355 -0.00361 2.02483 D79 0.00033 0.00000 0.00000 0.00037 0.00034 0.00067 D80 -0.77961 0.00000 0.00000 -0.02995 -0.03000 -0.80961 D81 1.43239 0.00000 0.00000 -0.02204 -0.02239 1.41000 D82 -2.78268 0.00000 0.00000 -0.02613 -0.02645 -2.80913 D83 1.17149 0.00000 0.00000 0.01989 0.01996 1.19145 D84 -0.58808 0.00000 0.00000 0.06470 0.06496 -0.52311 D85 2.98782 0.00000 0.00000 -0.00781 -0.00779 2.98003 D86 -3.02110 0.00000 0.00000 0.02043 0.02041 -3.00069 D87 1.50252 0.00000 0.00000 0.06524 0.06542 1.56794 D88 -1.20478 0.00000 0.00000 -0.00727 -0.00733 -1.21211 D89 -1.02929 0.00000 0.00000 0.01564 0.01590 -1.01339 D90 -2.78886 0.00000 0.00000 0.06045 0.06091 -2.72795 D91 0.78703 0.00000 0.00000 -0.01206 -0.01185 0.77519 D92 -1.43270 0.00000 0.00000 0.01845 0.01875 -1.41394 D93 0.77937 0.00000 0.00000 0.02628 0.02629 0.80566 D94 2.78238 0.00000 0.00000 0.02267 0.02293 2.80531 D95 -1.18217 0.00000 0.00000 -0.01247 -0.01243 -1.19460 D96 1.70700 0.00000 0.00000 -0.02461 -0.02454 1.68246 D97 0.62120 0.00000 0.00000 -0.06822 -0.06848 0.55272 D98 -2.77282 0.00000 0.00000 -0.08036 -0.08059 -2.85341 D99 -2.97013 0.00000 0.00000 0.00645 0.00649 -2.96364 D100 -0.08097 0.00000 0.00000 -0.00569 -0.00562 -0.08659 D101 0.00006 0.00000 0.00000 -0.00015 -0.00014 -0.00008 D102 2.89059 0.00000 0.00000 -0.01117 -0.01111 2.87949 D103 -2.89047 0.00000 0.00000 0.01102 0.01097 -2.87950 D104 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.098555 0.001800 NO RMS Displacement 0.022898 0.001200 NO Predicted change in Energy= 4.271365D-03 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 1.3357 1.5398 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 1.4911 1.5207 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 2.2907 2.2077 1.5624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4794 1.4911 1.5207 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R7 R(2,13) 2.2905 2.2 1.5624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4002 1.3937 1.3929 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2021 1.1978 1.1976 -DE/DX = 0.0 ! ! R10 R(3,20) 2.5297 1.2224 2.6336 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4002 1.3937 1.3929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.2021 1.1978 1.1976 -DE/DX = 0.0 ! ! R13 R(5,18) 2.5293 1.2285 2.6336 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5145 1.5111 1.5552 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3914 1.3396 1.515 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5584 1.5599 1.5553 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0979 1.0993 1.094 -DE/DX = 0.0 ! ! R19 R(11,18) 1.0935 1.0993 1.0962 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5145 1.5111 1.5552 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0979 1.0993 1.094 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0935 1.0993 1.0962 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3914 1.3396 1.515 -DE/DX = 0.0 ! ! R24 R(13,21) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4034 1.4673 1.3389 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0877 1.0876 1.0866 -DE/DX = 0.0 ! ! R27 R(15,23) 1.0877 1.0876 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2873 108.1397 104.4967 -DE/DX = 0.0 ! ! A2 A(2,1,6) 126.3845 129.7906 112.7303 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.9618 109.5793 109.714 -DE/DX = 0.0 ! ! A4 A(5,1,6) 119.25 122.0696 107.6979 -DE/DX = 0.0 ! ! A5 A(5,1,10) 99.3 97.236 113.1816 -DE/DX = 0.0 ! ! A6 A(6,1,10) 91.0149 66.3799 109.0194 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2882 108.1397 104.4967 -DE/DX = 0.0 ! ! A8 A(1,2,7) 126.3853 129.7906 112.7303 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.9656 110.8844 109.714 -DE/DX = 0.0 ! ! A10 A(3,2,7) 119.2487 122.0696 107.6979 -DE/DX = 0.0 ! ! A11 A(3,2,13) 99.2876 95.2488 113.1816 -DE/DX = 0.0 ! ! A12 A(7,2,13) 91.0211 66.9301 109.0194 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.056 107.5404 109.813 -DE/DX = 0.0 ! ! A14 A(2,3,8) 130.4414 129.7512 128.8509 -DE/DX = 0.0 ! ! A15 A(2,3,20) 92.5376 92.9652 79.2607 -DE/DX = 0.0 ! ! A16 A(4,3,8) 121.4913 122.7084 121.3337 -DE/DX = 0.0 ! ! A17 A(4,3,20) 85.4102 87.9212 96.6051 -DE/DX = 0.0 ! ! A18 A(8,3,20) 90.4567 89.0602 93.8134 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.8155 108.6397 111.3798 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.0563 107.5404 109.813 -DE/DX = 0.0 ! ! A21 A(1,5,9) 130.4428 129.7512 128.8509 -DE/DX = 0.0 ! ! A22 A(1,5,18) 92.5323 91.3261 79.2607 -DE/DX = 0.0 ! ! A23 A(4,5,9) 121.4896 122.7084 121.3337 -DE/DX = 0.0 ! ! A24 A(4,5,18) 85.425 91.3249 96.6051 -DE/DX = 0.0 ! ! A25 A(9,5,18) 90.4496 87.7611 93.8134 -DE/DX = 0.0 ! ! A26 A(1,10,11) 99.1556 71.218 108.8292 -DE/DX = 0.0 ! ! A27 A(1,10,15) 94.7901 89.2112 106.4807 -DE/DX = 0.0 ! ! A28 A(1,10,16) 98.3619 110.2823 109.6745 -DE/DX = 0.0 ! ! A29 A(11,10,15) 119.3322 123.1775 107.674 -DE/DX = 0.0 ! ! A30 A(11,10,16) 116.1101 116.4614 110.8927 -DE/DX = 0.0 ! ! A31 A(15,10,16) 119.6431 120.3611 113.1126 -DE/DX = 0.0 ! ! A32 A(10,11,12) 112.8468 115.489 109.5063 -DE/DX = 0.0 ! ! A33 A(10,11,17) 106.4425 108.2754 108.7232 -DE/DX = 0.0 ! ! A34 A(10,11,18) 110.8123 108.2754 109.8949 -DE/DX = 0.0 ! ! A35 A(12,11,17) 109.2159 109.8061 110.8184 -DE/DX = 0.0 ! ! A36 A(12,11,18) 111.685 109.8061 111.2765 -DE/DX = 0.0 ! ! A37 A(17,11,18) 105.4172 104.6164 106.5543 -DE/DX = 0.0 ! ! A38 A(11,12,13) 112.8488 115.489 109.5063 -DE/DX = 0.0 ! ! A39 A(11,12,19) 109.2164 109.8061 110.8184 -DE/DX = 0.0 ! ! A40 A(11,12,20) 111.6834 109.8061 111.2765 -DE/DX = 0.0 ! ! A41 A(13,12,19) 106.438 108.2754 108.7232 -DE/DX = 0.0 ! ! A42 A(13,12,20) 110.8164 108.2754 109.8949 -DE/DX = 0.0 ! ! A43 A(19,12,20) 105.4163 104.6164 106.5543 -DE/DX = 0.0 ! ! A44 A(2,13,12) 99.1697 71.8065 108.8292 -DE/DX = 0.0 ! ! A45 A(2,13,14) 94.7873 88.4043 106.4807 -DE/DX = 0.0 ! ! A46 A(2,13,21) 98.3565 110.5892 109.6745 -DE/DX = 0.0 ! ! A47 A(12,13,14) 119.3278 123.1775 107.674 -DE/DX = 0.0 ! ! A48 A(12,13,21) 116.1117 116.4614 110.8927 -DE/DX = 0.0 ! ! A49 A(14,13,21) 119.6434 120.3611 113.1126 -DE/DX = 0.0 ! ! A50 A(13,14,15) 118.5755 121.3336 114.469 -DE/DX = 0.0 ! ! A51 A(13,14,22) 120.1773 120.3535 121.4424 -DE/DX = 0.0 ! ! A52 A(15,14,22) 119.6481 118.3129 124.0822 -DE/DX = 0.0 ! ! A53 A(10,15,14) 118.5759 121.3336 114.469 -DE/DX = 0.0 ! ! A54 A(10,15,23) 120.1775 120.3535 121.4424 -DE/DX = 0.0 ! ! A55 A(14,15,23) 119.6475 118.3129 124.0822 -DE/DX = 0.0 ! ! A56 A(5,18,11) 106.5399 138.2513 97.7418 -DE/DX = 0.0 ! ! A57 A(3,20,12) 106.5172 137.5447 97.7418 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0004 0.0 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -149.8802 180.0 -116.6637 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 105.7639 103.1816 121.6382 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 149.8809 180.0 116.6637 -DE/DX = 0.0 ! ! D5 D(6,1,2,7) 0.0003 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -104.3556 -76.8184 -121.6981 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -105.7752 -104.9043 -121.6382 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) 104.3442 75.0957 121.6981 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.0116 -1.7227 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -4.2667 0.0 -0.1636 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 176.9699 180.0 -179.6046 -DE/DX = 0.0 ! ! D12 D(2,1,5,18) -90.2779 -91.8093 -93.3802 -DE/DX = 0.0 ! ! D13 D(6,1,5,4) -156.6847 180.0 -120.2584 -DE/DX = 0.0 ! ! D14 D(6,1,5,9) 24.5518 0.0 60.3006 -DE/DX = 0.0 ! ! D15 D(6,1,5,18) 117.304 88.1907 146.525 -DE/DX = 0.0 ! ! D16 D(10,1,5,4) 106.8685 113.3948 119.1597 -DE/DX = 0.0 ! ! D17 D(10,1,5,9) -71.895 -66.6052 -60.2813 -DE/DX = 0.0 ! ! D18 D(2,1,10,11) 62.5997 70.2409 60.2021 -DE/DX = 0.0 ! ! D19 D(2,1,10,15) -58.16 -55.4033 -55.6082 -DE/DX = 0.0 ! ! D20 D(2,1,10,16) -179.0893 -177.6674 -178.327 -DE/DX = 0.0 ! ! D21 D(5,1,10,11) -48.7932 -41.9847 -56.0746 -DE/DX = 0.0 ! ! D22 D(5,1,10,15) -169.5529 -167.6289 -171.8849 -DE/DX = 0.0 ! ! D23 D(5,1,10,16) 69.5178 70.107 65.3962 -DE/DX = 0.0 ! ! D24 D(6,1,10,11) -168.6682 -163.8975 -175.9031 -DE/DX = 0.0 ! ! D25 D(6,1,10,15) 70.5721 70.4584 68.2867 -DE/DX = 0.0 ! ! D26 D(6,1,10,16) -50.3572 -51.8057 -54.4322 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 4.266 0.0 0.1636 -DE/DX = 0.0 ! ! D28 D(1,2,3,8) -176.9705 180.0 179.6046 -DE/DX = 0.0 ! ! D29 D(1,2,3,20) 90.2635 88.7554 93.3802 -DE/DX = 0.0 ! ! D30 D(7,2,3,4) 156.6848 180.0 120.2584 -DE/DX = 0.0 ! ! D31 D(7,2,3,8) -24.5517 0.0 -60.3006 -DE/DX = 0.0 ! ! D32 D(7,2,3,20) -117.3177 -91.2446 -146.525 -DE/DX = 0.0 ! ! D33 D(13,2,3,4) -106.8687 -114.0043 -119.1597 -DE/DX = 0.0 ! ! D34 D(13,2,3,8) 71.8948 65.9957 60.2813 -DE/DX = 0.0 ! ! D35 D(1,2,13,12) -62.5751 -67.4989 -60.2021 -DE/DX = 0.0 ! ! D36 D(1,2,13,14) 58.1822 58.333 55.6082 -DE/DX = 0.0 ! ! D37 D(1,2,13,21) 179.1102 -179.6831 178.327 -DE/DX = 0.0 ! ! D38 D(3,2,13,12) 48.815 44.1971 56.0746 -DE/DX = 0.0 ! ! D39 D(3,2,13,14) 169.5723 170.0291 171.8849 -DE/DX = 0.0 ! ! D40 D(3,2,13,21) -69.4997 -67.987 -65.3962 -DE/DX = 0.0 ! ! D41 D(7,2,13,12) 168.6885 166.9083 175.9031 -DE/DX = 0.0 ! ! D42 D(7,2,13,14) -70.5543 -67.2597 -68.2867 -DE/DX = 0.0 ! ! D43 D(7,2,13,21) 50.3737 54.7242 54.4322 -DE/DX = 0.0 ! ! D44 D(2,3,4,5) -7.0101 0.0 -0.281 -DE/DX = 0.0 ! ! D45 D(8,3,4,5) 174.0936 180.0 -179.7713 -DE/DX = 0.0 ! ! D46 D(20,3,4,5) -98.1874 -92.4539 -81.2093 -DE/DX = 0.0 ! ! D47 D(2,3,20,12) -5.7274 -10.1638 -6.6943 -DE/DX = 0.0 ! ! D48 D(4,3,20,12) 102.1927 97.2999 102.2918 -DE/DX = 0.0 ! ! D49 D(8,3,20,12) -136.2449 -139.922 -135.5421 -DE/DX = 0.0 ! ! D50 D(3,4,5,1) 7.0104 0.0 0.281 -DE/DX = 0.0 ! ! D51 D(3,4,5,9) -174.0932 180.0 179.7713 -DE/DX = 0.0 ! ! D52 D(3,4,5,18) 98.1869 91.8102 81.2093 -DE/DX = 0.0 ! ! D53 D(1,5,18,11) 5.7485 16.8732 6.6943 -DE/DX = 0.0 ! ! D54 D(4,5,18,11) -102.1726 -90.709 -102.2918 -DE/DX = 0.0 ! ! D55 D(9,5,18,11) 136.2667 146.6062 135.5421 -DE/DX = 0.0 ! ! D56 D(1,10,11,12) -67.136 -76.1299 -60.0732 -DE/DX = 0.0 ! ! D57 D(1,10,11,17) 173.0809 160.314 178.7166 -DE/DX = 0.0 ! ! D58 D(1,10,11,18) 58.957 47.4262 62.447 -DE/DX = 0.0 ! ! D59 D(15,10,11,12) 33.6759 0.0 54.9659 -DE/DX = 0.0 ! ! D60 D(15,10,11,17) -86.1072 -123.5561 -66.2443 -DE/DX = 0.0 ! ! D61 D(15,10,11,18) 159.769 123.5561 177.486 -DE/DX = 0.0 ! ! D62 D(16,10,11,12) -171.2017 180.0 179.2023 -DE/DX = 0.0 ! ! D63 D(16,10,11,17) 69.0151 56.4439 57.9922 -DE/DX = 0.0 ! ! D64 D(16,10,11,18) -45.1087 -56.4439 -58.2775 -DE/DX = 0.0 ! ! D65 D(1,10,15,14) 67.7195 66.8141 58.5925 -DE/DX = 0.0 ! ! D66 D(1,10,15,23) -97.8172 -113.1859 -122.2971 -DE/DX = 0.0 ! ! D67 D(11,10,15,14) -35.5919 0.0 -57.9921 -DE/DX = 0.0 ! ! D68 D(11,10,15,23) 158.8714 180.0 121.1183 -DE/DX = 0.0 ! ! D69 D(16,10,15,14) 170.1702 180.0 179.1238 -DE/DX = 0.0 ! ! D70 D(16,10,15,23) 4.6335 0.0 -1.7659 -DE/DX = 0.0 ! ! D71 D(10,11,12,13) 0.0131 0.0 0.0 -DE/DX = 0.0 ! ! D72 D(10,11,12,19) -118.1552 -122.7473 -119.9353 -DE/DX = 0.0 ! ! D73 D(10,11,12,20) 125.6424 122.7473 121.6931 -DE/DX = 0.0 ! ! D74 D(17,11,12,13) 118.1854 122.7473 119.9353 -DE/DX = 0.0 ! ! D75 D(17,11,12,19) 0.0171 0.0 0.0 -DE/DX = 0.0 ! ! D76 D(17,11,12,20) -116.1853 -114.5055 -118.3717 -DE/DX = 0.0 ! ! D77 D(18,11,12,13) -125.6105 -122.7473 -121.6931 -DE/DX = 0.0 ! ! D78 D(18,11,12,19) 116.2213 114.5055 118.3717 -DE/DX = 0.0 ! ! D79 D(18,11,12,20) 0.0188 0.0 0.0 -DE/DX = 0.0 ! ! D80 D(10,11,18,5) -44.6681 -64.7753 -35.088 -DE/DX = 0.0 ! ! D81 D(12,11,18,5) 82.0698 62.1394 86.3787 -DE/DX = 0.0 ! ! D82 D(17,11,18,5) -159.4357 179.9214 -152.7143 -DE/DX = 0.0 ! ! D83 D(11,12,13,2) 67.1217 75.5282 60.0732 -DE/DX = 0.0 ! ! D84 D(11,12,13,14) -33.6942 0.0 -54.9659 -DE/DX = 0.0 ! ! D85 D(11,12,13,21) 171.1894 180.0 -179.2023 -DE/DX = 0.0 ! ! D86 D(19,12,13,2) -173.0963 -160.9157 -178.7166 -DE/DX = 0.0 ! ! D87 D(19,12,13,14) 86.0878 123.5561 66.2443 -DE/DX = 0.0 ! ! D88 D(19,12,13,21) -69.0286 -56.4439 -57.9922 -DE/DX = 0.0 ! ! D89 D(20,12,13,2) -58.974 -48.0279 -62.447 -DE/DX = 0.0 ! ! D90 D(20,12,13,14) -159.79 -123.5561 -177.486 -DE/DX = 0.0 ! ! D91 D(20,12,13,21) 45.0936 56.4439 58.2775 -DE/DX = 0.0 ! ! D92 D(11,12,20,3) -82.0876 -67.4325 -86.3787 -DE/DX = 0.0 ! ! D93 D(13,12,20,3) 44.6549 59.4822 35.088 -DE/DX = 0.0 ! ! D94 D(19,12,20,3) 159.4186 174.7855 152.7143 -DE/DX = 0.0 ! ! D95 D(2,13,14,15) -67.7333 -66.9585 -58.5925 -DE/DX = 0.0 ! ! D96 D(2,13,14,22) 97.8037 113.0415 122.2971 -DE/DX = 0.0 ! ! D97 D(12,13,14,15) 35.592 0.0 57.9921 -DE/DX = 0.0 ! ! D98 D(12,13,14,22) -158.8711 180.0 -121.1183 -DE/DX = 0.0 ! ! D99 D(21,13,14,15) -170.176 -180.0 -179.1238 -DE/DX = 0.0 ! ! D100 D(21,13,14,22) -4.639 0.0 1.7659 -DE/DX = 0.0 ! ! D101 D(13,14,15,10) 0.0037 0.0 0.0 -DE/DX = 0.0 ! ! D102 D(13,14,15,23) 165.6189 180.0 -179.0836 -DE/DX = 0.0 ! ! D103 D(22,14,15,10) -165.6116 180.0 179.0836 -DE/DX = 0.0 ! ! D104 D(22,14,15,23) 0.0036 0.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284796 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240210 -1.478943 23 1 0 -2.870553 1.239335 -1.479138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317759 1.479424 0.000000 4 O 2.330942 2.330931 1.400168 0.000000 5 C 1.479422 2.317744 2.277183 1.400178 0.000000 6 H 1.080120 2.216335 3.319393 3.305121 2.217417 7 H 2.216344 1.080122 2.217406 3.305105 3.319382 8 O 3.494463 2.437443 1.202141 2.272469 3.414551 9 O 2.437456 3.494456 3.414541 2.272460 1.202143 10 C 2.290683 3.011596 3.841621 3.720701 2.920828 11 C 2.940249 3.289978 3.566157 3.333327 3.027883 12 C 3.289936 2.940345 3.027930 3.333220 3.566008 13 C 3.011462 2.290457 2.920385 3.720269 3.841335 14 C 3.110752 2.777443 3.877380 4.561718 4.269796 15 C 2.777685 3.110740 4.269817 4.561911 3.877707 16 H 2.674757 3.739330 4.531875 4.142740 3.068332 17 H 3.968195 4.351535 4.629592 4.354670 4.029616 18 H 2.986109 3.496522 3.433303 2.791599 2.529328 19 H 4.351440 3.968219 4.029686 4.354647 4.629481 20 H 3.496724 2.986584 2.529740 2.791626 3.433268 21 H 3.739141 2.674462 3.067637 4.142065 4.531437 22 H 3.831181 3.348234 4.543081 5.400621 5.127164 23 H 3.348614 3.831222 5.127254 5.400945 4.543590 6 7 8 9 10 6 H 0.000000 7 H 2.679372 0.000000 8 O 4.465636 2.814934 0.000000 9 O 2.814974 4.465636 4.485357 0.000000 10 C 2.549812 3.718623 4.882668 3.402303 0.000000 11 C 3.615963 4.153494 4.413508 3.533817 1.514526 12 C 4.153449 3.616140 3.533916 4.413299 2.560303 13 C 3.718605 2.549713 3.401796 4.882422 2.734522 14 C 3.426097 2.824266 4.549967 5.196124 2.402861 15 C 2.824564 3.425961 5.196035 4.550426 1.391399 16 H 2.632884 4.474361 5.652655 3.169110 1.087461 17 H 4.523466 5.155066 5.402617 4.353752 2.107270 18 H 3.734666 4.504416 4.301996 2.808980 2.160200 19 H 5.154934 4.523537 4.353899 5.402459 3.267642 20 H 4.504606 3.735259 2.809485 4.301791 3.337413 21 H 4.474332 2.632786 3.168244 5.652244 3.813126 22 H 3.980434 3.032845 5.095167 6.089854 3.379488 23 H 3.033350 3.980297 6.089799 5.095876 2.154211 11 12 13 14 15 11 C 0.000000 12 C 1.558386 0.000000 13 C 2.560337 1.514532 0.000000 14 C 2.912327 2.508830 1.391417 0.000000 15 C 2.508865 2.912251 2.402873 1.403446 0.000000 16 H 2.219467 3.540942 3.813123 3.386844 2.148325 17 H 1.097931 2.181810 3.267872 3.448671 2.948121 18 H 1.093517 2.209910 3.337254 3.852876 3.394635 19 H 2.181817 1.097930 2.107216 2.947873 3.448316 20 H 2.209901 1.093530 2.160266 3.394715 3.852978 21 H 3.540964 2.219489 1.087460 2.148344 3.386861 22 H 3.998845 3.482279 2.154223 1.087698 2.159399 23 H 3.482306 3.998767 3.379512 2.159396 1.087701 16 17 18 19 20 16 H 0.000000 17 H 2.575618 0.000000 18 H 2.502343 1.743440 0.000000 19 H 4.216113 2.281116 2.904897 0.000000 20 H 4.221625 2.904680 2.366479 1.743440 0.000000 21 H 4.884710 4.216328 4.221443 2.575664 2.502369 22 H 4.271798 4.483682 4.935096 3.800605 4.299802 23 H 2.477196 3.800829 4.299732 4.483275 4.935221 21 22 23 21 H 0.000000 22 H 2.477217 0.000000 23 H 4.271834 2.479545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284795 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240209 -1.478943 23 1 0 -2.870553 1.239336 -1.479138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958806 0.8576644 0.6606295 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C10H10O3|PTF11|14-F eb-2014|0||# opt=qst3 freq b3lyp/6-31g(d) geom=connectivity||Title Car d Required||0,1|C,0.413855,0.69894,-1.113276|C,0.413861,-0.698962,-1.1 13229|C,1.486311,-1.138578,-0.193835|O,2.035965,0.000029,0.407767|C,1. 486311,1.138605,-0.193916|H,0.126805,1.33964,-1.934108|H,0.126823,-1.3 39732,-1.934013|O,1.876931,-2.242663,0.077377|O,1.876963,2.242694,0.07 724|C,-1.410702,1.367242,0.099817|C,-1.034824,0.779413,1.44405|C,-1.03 473,-0.778973,1.444272|C,-1.410226,-1.36728,0.100135|C,-2.332853,-0.70 1986,-0.70123|C,-2.333116,0.70146,-0.701356|H,-1.284796,2.442344,-0.00 447|H,-1.783213,1.14083,2.161506|H,-0.080011,1.183578,1.79156|H,-1.783 287,-1.140286,2.161605|H,-0.079961,-1.182901,1.792219|H,-1.283969,-2.4 42366,-0.003877|H,-2.870035,-1.24021,-1.478943|H,-2.870553,1.239335,-1 .479138||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679311|RMSD=2.737e -009|RMSF=2.866e-006|Dipole=-2.087108,-0.0001129,-0.6418734|Quadrupole =-3.131545,-3.4059384,6.5374834,-0.00045,-1.337579,0.000573|PG=C01 [X( C10H10O3)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 09:01:09 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfexomats.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.413855,0.69894,-1.113276 C,0,0.413861,-0.698962,-1.113229 C,0,1.486311,-1.138578,-0.193835 O,0,2.035965,0.000029,0.407767 C,0,1.486311,1.138605,-0.193916 H,0,0.126805,1.33964,-1.934108 H,0,0.126823,-1.339732,-1.934013 O,0,1.876931,-2.242663,0.077377 O,0,1.876963,2.242694,0.07724 C,0,-1.410702,1.367242,0.099817 C,0,-1.034824,0.779413,1.44405 C,0,-1.03473,-0.778973,1.444272 C,0,-1.410226,-1.36728,0.100135 C,0,-2.332853,-0.701986,-0.70123 C,0,-2.333116,0.70146,-0.701356 H,0,-1.284796,2.442344,-0.00447 H,0,-1.783213,1.14083,2.161506 H,0,-0.080011,1.183578,1.79156 H,0,-1.783287,-1.140286,2.161605 H,0,-0.079961,-1.182901,1.792219 H,0,-1.283969,-2.442366,-0.003877 H,0,-2.870035,-1.24021,-1.478943 H,0,-2.870553,1.239335,-1.479138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.2907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.2905 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2021 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.5297 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.2021 calculate D2E/DX2 analytically ! ! R13 R(5,18) 2.5293 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5145 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3914 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5584 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.0935 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5145 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(12,20) 1.0935 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3914 calculate D2E/DX2 analytically ! ! R24 R(13,21) 1.0875 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4034 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0877 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.2873 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 126.3845 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.9618 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 119.25 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 99.3 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 91.0149 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.2882 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 126.3853 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 106.9656 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 119.2487 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 99.2876 calculate D2E/DX2 analytically ! ! A12 A(7,2,13) 91.0211 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.056 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 130.4414 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 92.5376 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 121.4913 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 85.4102 calculate D2E/DX2 analytically ! ! A18 A(8,3,20) 90.4567 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.8155 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 108.0563 calculate D2E/DX2 analytically ! ! A21 A(1,5,9) 130.4428 calculate D2E/DX2 analytically ! ! A22 A(1,5,18) 92.5323 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 121.4896 calculate D2E/DX2 analytically ! ! A24 A(4,5,18) 85.425 calculate D2E/DX2 analytically ! ! A25 A(9,5,18) 90.4496 calculate D2E/DX2 analytically ! ! A26 A(1,10,11) 99.1556 calculate D2E/DX2 analytically ! ! A27 A(1,10,15) 94.7901 calculate D2E/DX2 analytically ! ! A28 A(1,10,16) 98.3619 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 119.3322 calculate D2E/DX2 analytically ! ! A30 A(11,10,16) 116.1101 calculate D2E/DX2 analytically ! ! A31 A(15,10,16) 119.6431 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 112.8468 calculate D2E/DX2 analytically ! ! A33 A(10,11,17) 106.4425 calculate D2E/DX2 analytically ! ! A34 A(10,11,18) 110.8123 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 109.2159 calculate D2E/DX2 analytically ! ! A36 A(12,11,18) 111.685 calculate D2E/DX2 analytically ! ! A37 A(17,11,18) 105.4172 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 112.8488 calculate D2E/DX2 analytically ! ! A39 A(11,12,19) 109.2164 calculate D2E/DX2 analytically ! ! A40 A(11,12,20) 111.6834 calculate D2E/DX2 analytically ! ! A41 A(13,12,19) 106.438 calculate D2E/DX2 analytically ! ! A42 A(13,12,20) 110.8164 calculate D2E/DX2 analytically ! ! A43 A(19,12,20) 105.4163 calculate D2E/DX2 analytically ! ! A44 A(2,13,12) 99.1697 calculate D2E/DX2 analytically ! ! A45 A(2,13,14) 94.7873 calculate D2E/DX2 analytically ! ! A46 A(2,13,21) 98.3565 calculate D2E/DX2 analytically ! ! A47 A(12,13,14) 119.3278 calculate D2E/DX2 analytically ! ! A48 A(12,13,21) 116.1117 calculate D2E/DX2 analytically ! ! A49 A(14,13,21) 119.6434 calculate D2E/DX2 analytically ! ! A50 A(13,14,15) 118.5755 calculate D2E/DX2 analytically ! ! A51 A(13,14,22) 120.1773 calculate D2E/DX2 analytically ! ! A52 A(15,14,22) 119.6481 calculate D2E/DX2 analytically ! ! A53 A(10,15,14) 118.5759 calculate D2E/DX2 analytically ! ! A54 A(10,15,23) 120.1775 calculate D2E/DX2 analytically ! ! A55 A(14,15,23) 119.6475 calculate D2E/DX2 analytically ! ! A56 A(5,18,11) 106.5399 calculate D2E/DX2 analytically ! ! A57 A(3,20,12) 106.5172 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -149.8802 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 105.7639 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 149.8809 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,7) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -104.3556 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -105.7752 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) 104.3442 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,13) -0.0116 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -4.2667 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) 176.9699 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,18) -90.2779 calculate D2E/DX2 analytically ! ! D13 D(6,1,5,4) -156.6847 calculate D2E/DX2 analytically ! ! D14 D(6,1,5,9) 24.5518 calculate D2E/DX2 analytically ! ! D15 D(6,1,5,18) 117.304 calculate D2E/DX2 analytically ! ! D16 D(10,1,5,4) 106.8685 calculate D2E/DX2 analytically ! ! D17 D(10,1,5,9) -71.895 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,11) 62.5997 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,15) -58.16 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,16) -179.0893 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,11) -48.7932 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,15) -169.5529 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,16) 69.5178 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,11) -168.6682 calculate D2E/DX2 analytically ! ! D25 D(6,1,10,15) 70.5721 calculate D2E/DX2 analytically ! ! D26 D(6,1,10,16) -50.3572 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) 4.266 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,8) -176.9705 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,20) 90.2635 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,4) 156.6848 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,8) -24.5517 calculate D2E/DX2 analytically ! ! D32 D(7,2,3,20) -117.3177 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,4) -106.8687 calculate D2E/DX2 analytically ! ! D34 D(13,2,3,8) 71.8948 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,12) -62.5751 calculate D2E/DX2 analytically ! ! D36 D(1,2,13,14) 58.1822 calculate D2E/DX2 analytically ! ! D37 D(1,2,13,21) 179.1102 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,12) 48.815 calculate D2E/DX2 analytically ! ! D39 D(3,2,13,14) 169.5723 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,21) -69.4997 calculate D2E/DX2 analytically ! ! D41 D(7,2,13,12) 168.6885 calculate D2E/DX2 analytically ! ! D42 D(7,2,13,14) -70.5543 calculate D2E/DX2 analytically ! ! D43 D(7,2,13,21) 50.3737 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,5) -7.0101 calculate D2E/DX2 analytically ! ! D45 D(8,3,4,5) 174.0936 calculate D2E/DX2 analytically ! ! D46 D(20,3,4,5) -98.1874 calculate D2E/DX2 analytically ! ! D47 D(2,3,20,12) -5.7274 calculate D2E/DX2 analytically ! ! D48 D(4,3,20,12) 102.1927 calculate D2E/DX2 analytically ! ! D49 D(8,3,20,12) -136.2449 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,1) 7.0104 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,9) -174.0932 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,18) 98.1869 calculate D2E/DX2 analytically ! ! D53 D(1,5,18,11) 5.7485 calculate D2E/DX2 analytically ! ! D54 D(4,5,18,11) -102.1726 calculate D2E/DX2 analytically ! ! D55 D(9,5,18,11) 136.2667 calculate D2E/DX2 analytically ! ! D56 D(1,10,11,12) -67.136 calculate D2E/DX2 analytically ! ! D57 D(1,10,11,17) 173.0809 calculate D2E/DX2 analytically ! ! D58 D(1,10,11,18) 58.957 calculate D2E/DX2 analytically ! ! D59 D(15,10,11,12) 33.6759 calculate D2E/DX2 analytically ! ! D60 D(15,10,11,17) -86.1072 calculate D2E/DX2 analytically ! ! D61 D(15,10,11,18) 159.769 calculate D2E/DX2 analytically ! ! D62 D(16,10,11,12) -171.2017 calculate D2E/DX2 analytically ! ! D63 D(16,10,11,17) 69.0151 calculate D2E/DX2 analytically ! ! D64 D(16,10,11,18) -45.1087 calculate D2E/DX2 analytically ! ! D65 D(1,10,15,14) 67.7195 calculate D2E/DX2 analytically ! ! D66 D(1,10,15,23) -97.8172 calculate D2E/DX2 analytically ! ! D67 D(11,10,15,14) -35.5919 calculate D2E/DX2 analytically ! ! D68 D(11,10,15,23) 158.8714 calculate D2E/DX2 analytically ! ! D69 D(16,10,15,14) 170.1702 calculate D2E/DX2 analytically ! ! D70 D(16,10,15,23) 4.6335 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,13) 0.0131 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,19) -118.1552 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,20) 125.6424 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,13) 118.1854 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,19) 0.0171 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,20) -116.1853 calculate D2E/DX2 analytically ! ! D77 D(18,11,12,13) -125.6105 calculate D2E/DX2 analytically ! ! D78 D(18,11,12,19) 116.2213 calculate D2E/DX2 analytically ! ! D79 D(18,11,12,20) 0.0188 calculate D2E/DX2 analytically ! ! D80 D(10,11,18,5) -44.6681 calculate D2E/DX2 analytically ! ! D81 D(12,11,18,5) 82.0698 calculate D2E/DX2 analytically ! ! D82 D(17,11,18,5) -159.4357 calculate D2E/DX2 analytically ! ! D83 D(11,12,13,2) 67.1217 calculate D2E/DX2 analytically ! ! D84 D(11,12,13,14) -33.6942 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,21) 171.1894 calculate D2E/DX2 analytically ! ! D86 D(19,12,13,2) -173.0963 calculate D2E/DX2 analytically ! ! D87 D(19,12,13,14) 86.0878 calculate D2E/DX2 analytically ! ! D88 D(19,12,13,21) -69.0286 calculate D2E/DX2 analytically ! ! D89 D(20,12,13,2) -58.974 calculate D2E/DX2 analytically ! ! D90 D(20,12,13,14) -159.79 calculate D2E/DX2 analytically ! ! D91 D(20,12,13,21) 45.0936 calculate D2E/DX2 analytically ! ! D92 D(11,12,20,3) -82.0876 calculate D2E/DX2 analytically ! ! D93 D(13,12,20,3) 44.6549 calculate D2E/DX2 analytically ! ! D94 D(19,12,20,3) 159.4186 calculate D2E/DX2 analytically ! ! D95 D(2,13,14,15) -67.7333 calculate D2E/DX2 analytically ! ! D96 D(2,13,14,22) 97.8037 calculate D2E/DX2 analytically ! ! D97 D(12,13,14,15) 35.592 calculate D2E/DX2 analytically ! ! D98 D(12,13,14,22) -158.8711 calculate D2E/DX2 analytically ! ! D99 D(21,13,14,15) -170.176 calculate D2E/DX2 analytically ! ! D100 D(21,13,14,22) -4.639 calculate D2E/DX2 analytically ! ! D101 D(13,14,15,10) 0.0037 calculate D2E/DX2 analytically ! ! D102 D(13,14,15,23) 165.6189 calculate D2E/DX2 analytically ! ! D103 D(22,14,15,10) -165.6116 calculate D2E/DX2 analytically ! ! D104 D(22,14,15,23) 0.0036 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284796 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240210 -1.478943 23 1 0 -2.870553 1.239335 -1.479138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317759 1.479424 0.000000 4 O 2.330942 2.330931 1.400168 0.000000 5 C 1.479422 2.317744 2.277183 1.400178 0.000000 6 H 1.080120 2.216335 3.319393 3.305121 2.217417 7 H 2.216344 1.080122 2.217406 3.305105 3.319382 8 O 3.494463 2.437443 1.202141 2.272469 3.414551 9 O 2.437456 3.494456 3.414541 2.272460 1.202143 10 C 2.290683 3.011596 3.841621 3.720701 2.920828 11 C 2.940249 3.289978 3.566157 3.333327 3.027883 12 C 3.289936 2.940345 3.027930 3.333220 3.566008 13 C 3.011462 2.290457 2.920385 3.720269 3.841335 14 C 3.110752 2.777443 3.877380 4.561718 4.269796 15 C 2.777685 3.110740 4.269817 4.561911 3.877707 16 H 2.674757 3.739330 4.531875 4.142740 3.068332 17 H 3.968195 4.351535 4.629592 4.354670 4.029616 18 H 2.986109 3.496522 3.433303 2.791599 2.529328 19 H 4.351440 3.968219 4.029686 4.354647 4.629481 20 H 3.496724 2.986584 2.529740 2.791626 3.433268 21 H 3.739141 2.674462 3.067637 4.142065 4.531437 22 H 3.831181 3.348234 4.543081 5.400621 5.127164 23 H 3.348614 3.831222 5.127254 5.400945 4.543590 6 7 8 9 10 6 H 0.000000 7 H 2.679372 0.000000 8 O 4.465636 2.814934 0.000000 9 O 2.814974 4.465636 4.485357 0.000000 10 C 2.549812 3.718623 4.882668 3.402303 0.000000 11 C 3.615963 4.153494 4.413508 3.533817 1.514526 12 C 4.153449 3.616140 3.533916 4.413299 2.560303 13 C 3.718605 2.549713 3.401796 4.882422 2.734522 14 C 3.426097 2.824266 4.549967 5.196124 2.402861 15 C 2.824564 3.425961 5.196035 4.550426 1.391399 16 H 2.632884 4.474361 5.652655 3.169110 1.087461 17 H 4.523466 5.155066 5.402617 4.353752 2.107270 18 H 3.734666 4.504416 4.301996 2.808980 2.160200 19 H 5.154934 4.523537 4.353899 5.402459 3.267642 20 H 4.504606 3.735259 2.809485 4.301791 3.337413 21 H 4.474332 2.632786 3.168244 5.652244 3.813126 22 H 3.980434 3.032845 5.095167 6.089854 3.379488 23 H 3.033350 3.980297 6.089799 5.095876 2.154211 11 12 13 14 15 11 C 0.000000 12 C 1.558386 0.000000 13 C 2.560337 1.514532 0.000000 14 C 2.912327 2.508830 1.391417 0.000000 15 C 2.508865 2.912251 2.402873 1.403446 0.000000 16 H 2.219467 3.540942 3.813123 3.386844 2.148325 17 H 1.097931 2.181810 3.267872 3.448671 2.948121 18 H 1.093517 2.209910 3.337254 3.852876 3.394635 19 H 2.181817 1.097930 2.107216 2.947873 3.448316 20 H 2.209901 1.093530 2.160266 3.394715 3.852978 21 H 3.540964 2.219489 1.087460 2.148344 3.386861 22 H 3.998845 3.482279 2.154223 1.087698 2.159399 23 H 3.482306 3.998767 3.379512 2.159396 1.087701 16 17 18 19 20 16 H 0.000000 17 H 2.575618 0.000000 18 H 2.502343 1.743440 0.000000 19 H 4.216113 2.281116 2.904897 0.000000 20 H 4.221625 2.904680 2.366479 1.743440 0.000000 21 H 4.884710 4.216328 4.221443 2.575664 2.502369 22 H 4.271798 4.483682 4.935096 3.800605 4.299802 23 H 2.477196 3.800829 4.299732 4.483275 4.935221 21 22 23 21 H 0.000000 22 H 2.477217 0.000000 23 H 4.271834 2.479545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413855 0.698940 -1.113276 2 6 0 0.413861 -0.698962 -1.113229 3 6 0 1.486311 -1.138578 -0.193835 4 8 0 2.035965 0.000029 0.407767 5 6 0 1.486311 1.138605 -0.193916 6 1 0 0.126805 1.339640 -1.934108 7 1 0 0.126823 -1.339732 -1.934013 8 8 0 1.876931 -2.242663 0.077377 9 8 0 1.876963 2.242694 0.077240 10 6 0 -1.410702 1.367242 0.099817 11 6 0 -1.034824 0.779413 1.444050 12 6 0 -1.034730 -0.778973 1.444272 13 6 0 -1.410226 -1.367280 0.100135 14 6 0 -2.332853 -0.701986 -0.701230 15 6 0 -2.333116 0.701460 -0.701356 16 1 0 -1.284795 2.442344 -0.004470 17 1 0 -1.783213 1.140830 2.161506 18 1 0 -0.080011 1.183578 1.791560 19 1 0 -1.783287 -1.140286 2.161605 20 1 0 -0.079961 -1.182901 1.792219 21 1 0 -1.283969 -2.442366 -0.003877 22 1 0 -2.870035 -1.240209 -1.478943 23 1 0 -2.870553 1.239336 -1.479138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958806 0.8576644 0.6606295 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1707396312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfexomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.679310956 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.33D-12 4.52D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.95D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) (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) (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) (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) (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) (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 -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45762 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16471 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68559 1.70753 1.71615 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48851 4.55245 Alpha virt. eigenvalues -- 4.58704 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385454 0.356863 -0.029124 -0.098229 0.327346 0.365869 2 C 0.356863 5.385463 0.327321 -0.098225 -0.029124 -0.031302 3 C -0.029124 0.327321 4.324117 0.209107 -0.024536 0.004090 4 O -0.098229 -0.098225 0.209107 8.376161 0.209099 0.002656 5 C 0.327346 -0.029124 -0.024536 0.209099 4.324128 -0.029700 6 H 0.365869 -0.031302 0.004090 0.002656 -0.029700 0.528277 7 H -0.031303 0.365871 -0.029700 0.002656 0.004091 -0.002775 8 O 0.003832 -0.074054 0.590934 -0.063852 -0.000008 -0.000034 9 O -0.074050 0.003831 -0.000007 -0.063854 0.590922 0.000190 10 C 0.099033 -0.016543 -0.000145 -0.001344 -0.001986 -0.010200 11 C -0.004644 -0.009482 0.000600 0.001218 -0.004080 0.000907 12 C -0.009486 -0.004654 -0.004081 0.001223 0.000600 0.000096 13 C -0.016546 0.099061 -0.001991 -0.001347 -0.000146 0.000915 14 C -0.028568 -0.010276 0.000629 -0.000002 0.000411 -0.000017 15 C -0.010261 -0.028560 0.000411 -0.000002 0.000628 -0.004734 16 H -0.011798 0.001322 -0.000007 0.000042 -0.000329 -0.000684 17 H 0.001865 0.000118 -0.000058 0.000040 0.000185 -0.000035 18 H -0.008227 0.000913 -0.000192 -0.000006 0.007969 0.000149 19 H 0.000118 0.001864 0.000185 0.000040 -0.000058 0.000005 20 H 0.000913 -0.008215 0.007961 -0.000003 -0.000193 -0.000021 21 H 0.001323 -0.011808 -0.000330 0.000042 -0.000007 -0.000033 22 H -0.000162 0.000790 -0.000021 0.000000 0.000006 -0.000002 23 H 0.000790 -0.000162 0.000006 0.000000 -0.000021 0.000775 7 8 9 10 11 12 1 C -0.031303 0.003832 -0.074050 0.099033 -0.004644 -0.009486 2 C 0.365871 -0.074054 0.003831 -0.016543 -0.009482 -0.004654 3 C -0.029700 0.590934 -0.000007 -0.000145 0.000600 -0.004081 4 O 0.002656 -0.063852 -0.063854 -0.001344 0.001218 0.001223 5 C 0.004091 -0.000008 0.590922 -0.001986 -0.004080 0.000600 6 H -0.002775 -0.000034 0.000190 -0.010200 0.000907 0.000096 7 H 0.528284 0.000190 -0.000034 0.000915 0.000096 0.000909 8 O 0.000190 7.998515 -0.000030 0.000013 0.000024 -0.003710 9 O -0.000034 -0.000030 7.998522 -0.000622 -0.003713 0.000024 10 C 0.000915 0.000013 -0.000622 4.979755 0.381309 -0.033538 11 C 0.000096 0.000024 -0.003713 0.381309 5.081284 0.321505 12 C 0.000909 -0.003710 0.000024 -0.033538 0.321505 5.081286 13 C -0.010210 -0.000624 0.000013 -0.022525 -0.033531 0.381304 14 C -0.004739 0.000156 0.000003 -0.039097 -0.029370 -0.031819 15 C -0.000017 0.000003 0.000156 0.538861 -0.031817 -0.029365 16 H -0.000033 0.000000 0.002157 0.364985 -0.045516 0.004806 17 H 0.000005 -0.000001 -0.000021 -0.038405 0.376815 -0.032829 18 H -0.000021 -0.000013 0.004255 -0.031114 0.360077 -0.026267 19 H -0.000035 -0.000021 -0.000001 0.001984 -0.032827 0.376814 20 H 0.000148 0.004247 -0.000014 0.001459 -0.026269 0.360086 21 H -0.000684 0.002163 0.000000 0.000205 0.004806 -0.045511 22 H 0.000777 -0.000001 0.000000 0.005577 -0.000144 0.005150 23 H -0.000002 0.000000 -0.000001 -0.048888 0.005151 -0.000144 13 14 15 16 17 18 1 C -0.016546 -0.028568 -0.010261 -0.011798 0.001865 -0.008227 2 C 0.099061 -0.010276 -0.028560 0.001322 0.000118 0.000913 3 C -0.001991 0.000629 0.000411 -0.000007 -0.000058 -0.000192 4 O -0.001347 -0.000002 -0.000002 0.000042 0.000040 -0.000006 5 C -0.000146 0.000411 0.000628 -0.000329 0.000185 0.007969 6 H 0.000915 -0.000017 -0.004734 -0.000684 -0.000035 0.000149 7 H -0.010210 -0.004739 -0.000017 -0.000033 0.000005 -0.000021 8 O -0.000624 0.000156 0.000003 0.000000 -0.000001 -0.000013 9 O 0.000013 0.000003 0.000156 0.002157 -0.000021 0.004255 10 C -0.022525 -0.039097 0.538861 0.364985 -0.038405 -0.031114 11 C -0.033531 -0.029370 -0.031817 -0.045516 0.376815 0.360077 12 C 0.381304 -0.031819 -0.029365 0.004806 -0.032829 -0.026267 13 C 4.979820 0.538821 -0.039106 0.000205 0.001987 0.001457 14 C 0.538821 4.899107 0.514823 0.006560 0.001709 0.000809 15 C -0.039106 0.514823 4.899026 -0.039221 -0.006103 0.003525 16 H 0.000205 0.006560 -0.039221 0.562656 -0.000810 -0.000897 17 H 0.001987 0.001709 -0.006103 -0.000810 0.572291 -0.035938 18 H 0.001457 0.000809 0.003525 -0.000897 -0.035938 0.544449 19 H -0.038409 -0.006107 0.001710 -0.000103 -0.012211 0.003827 20 H -0.031109 0.003526 0.000809 -0.000129 0.003826 -0.008526 21 H 0.364982 -0.039218 0.006560 -0.000003 -0.000103 -0.000129 22 H -0.048887 0.370491 -0.047981 -0.000125 -0.000004 0.000013 23 H 0.005577 -0.047985 0.370492 -0.006821 -0.000045 -0.000168 19 20 21 22 23 1 C 0.000118 0.000913 0.001323 -0.000162 0.000790 2 C 0.001864 -0.008215 -0.011808 0.000790 -0.000162 3 C 0.000185 0.007961 -0.000330 -0.000021 0.000006 4 O 0.000040 -0.000003 0.000042 0.000000 0.000000 5 C -0.000058 -0.000193 -0.000007 0.000006 -0.000021 6 H 0.000005 -0.000021 -0.000033 -0.000002 0.000775 7 H -0.000035 0.000148 -0.000684 0.000777 -0.000002 8 O -0.000021 0.004247 0.002163 -0.000001 0.000000 9 O -0.000001 -0.000014 0.000000 0.000000 -0.000001 10 C 0.001984 0.001459 0.000205 0.005577 -0.048888 11 C -0.032827 -0.026269 0.004806 -0.000144 0.005151 12 C 0.376814 0.360086 -0.045511 0.005150 -0.000144 13 C -0.038409 -0.031109 0.364982 -0.048887 0.005577 14 C -0.006107 0.003526 -0.039218 0.370491 -0.047985 15 C 0.001710 0.000809 0.006560 -0.047981 0.370492 16 H -0.000103 -0.000129 -0.000003 -0.000125 -0.006821 17 H -0.012211 0.003826 -0.000103 -0.000004 -0.000045 18 H 0.003827 -0.008526 -0.000129 0.000013 -0.000168 19 H 0.572289 -0.035936 -0.000809 -0.000045 -0.000004 20 H -0.035936 0.544446 -0.000899 -0.000168 0.000013 21 H -0.000809 -0.000899 0.562634 -0.006820 -0.000125 22 H -0.000045 -0.000168 -0.006820 0.585936 -0.006812 23 H -0.000004 0.000013 -0.000125 -0.006812 0.585946 Mulliken charges: 1 1 C -0.221009 2 C -0.221013 3 C 0.624832 4 O -0.475419 5 C 0.624804 6 H 0.175609 7 H 0.175613 8 O -0.457729 9 O -0.457727 10 C -0.129689 11 C -0.312400 12 C -0.312399 13 C -0.129710 14 C -0.099848 15 C -0.099837 16 H 0.163741 17 H 0.167725 18 H 0.184057 19 H 0.167731 20 H 0.184047 21 H 0.163764 22 H 0.142432 23 H 0.142427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045401 2 C -0.045400 3 C 0.624832 4 O -0.475419 5 C 0.624804 8 O -0.457729 9 O -0.457727 10 C 0.034052 11 C 0.039381 12 C 0.039379 13 C 0.034054 14 C 0.042584 15 C 0.042590 APT charges: 1 1 C -0.129849 2 C -0.129675 3 C 1.096854 4 O -0.751411 5 C 1.096899 6 H 0.019738 7 H 0.019718 8 O -0.700585 9 O -0.700602 10 C 0.073290 11 C 0.047668 12 C 0.047668 13 C 0.073175 14 C -0.068549 15 C -0.068591 16 H 0.003931 17 H -0.011304 18 H 0.012532 19 H -0.011306 20 H 0.012520 21 H 0.003967 22 H 0.031959 23 H 0.031952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.110111 2 C -0.109957 3 C 1.096854 4 O -0.751411 5 C 1.096899 8 O -0.700585 9 O -0.700602 10 C 0.077221 11 C 0.048897 12 C 0.048883 13 C 0.077143 14 C -0.036590 15 C -0.036639 Electronic spatial extent (au): = 1897.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0003 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5811 ZZ= 8.7931 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0013 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0007 XXZ= -10.7846 XZZ= 0.2124 YZZ= -0.0005 YYZ= -4.0868 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8644 YYYY= -844.9384 ZZZZ= -410.8826 XXXY= -0.0049 XXXZ= 8.2181 YYYX= -0.0038 YYYZ= 0.0030 ZZZX= 4.2191 ZZZY= -0.0005 XXYY= -374.7121 XXZZ= -253.6006 YYZZ= -189.1891 XXYZ= 0.0028 YYXZ= 0.9347 ZZXY= 0.0004 N-N= 8.141707396312D+02 E-N=-3.055694581343D+03 KE= 6.071046607613D+02 Exact polarizability: 125.192 0.001 122.749 4.413 0.000 86.866 Approx polarizability: 224.834 0.008 242.572 7.538 -0.002 134.569 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 --- -448.4962 -13.9293 -11.7622 0.0010 0.0013 0.0014 Low frequencies --- 3.0597 53.3060 109.0928 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1540971 16.5083915 7.6583407 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 -- -448.4961 53.1902 109.0882 Red. masses -- 7.7838 4.6181 5.9088 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5118 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.08 -0.24 -0.02 -0.02 -0.03 0.05 0.09 0.00 2 6 0.29 0.08 -0.24 0.02 -0.02 0.03 -0.05 0.09 0.00 3 6 0.04 0.01 -0.02 -0.01 0.05 0.09 -0.08 0.03 0.04 4 8 0.01 0.00 0.03 0.00 0.09 0.00 0.00 -0.02 0.00 5 6 0.04 -0.01 -0.02 0.01 0.05 -0.09 0.08 0.03 -0.04 6 1 -0.12 0.07 0.04 -0.06 -0.06 -0.04 -0.02 0.12 0.05 7 1 -0.12 -0.07 0.04 0.06 -0.06 0.04 0.02 0.12 -0.05 8 8 -0.02 0.00 0.01 -0.02 0.07 0.19 -0.24 -0.01 0.10 9 8 -0.02 0.00 0.01 0.02 0.07 -0.19 0.24 -0.01 -0.10 10 6 -0.33 0.09 0.18 0.11 -0.04 0.11 -0.26 0.02 0.11 11 6 -0.01 0.00 0.02 0.10 -0.19 0.05 -0.07 -0.01 0.04 12 6 -0.01 0.00 0.02 -0.10 -0.19 -0.05 0.07 -0.01 -0.04 13 6 -0.33 -0.09 0.18 -0.10 -0.04 -0.11 0.26 0.02 -0.11 14 6 0.02 -0.06 0.02 -0.04 0.09 -0.07 0.12 -0.09 -0.05 15 6 0.02 0.06 0.02 0.04 0.09 0.07 -0.12 -0.09 0.05 16 1 -0.19 0.07 0.10 0.17 -0.04 0.21 -0.39 0.03 0.14 17 1 0.11 -0.03 0.17 0.18 -0.15 0.11 -0.02 -0.12 0.15 18 1 0.03 0.01 -0.11 0.16 -0.34 0.04 -0.07 0.06 -0.04 19 1 0.11 0.03 0.17 -0.18 -0.15 -0.11 0.02 -0.12 -0.15 20 1 0.03 -0.01 -0.11 -0.16 -0.34 -0.04 0.07 0.06 0.04 21 1 -0.19 -0.07 0.10 -0.17 -0.04 -0.21 0.39 0.03 -0.14 22 1 0.20 0.01 -0.15 -0.07 0.20 -0.12 0.21 -0.12 -0.09 23 1 0.20 -0.01 -0.15 0.07 0.20 0.12 -0.21 -0.12 0.09 4 5 6 A A A Frequencies -- 135.7072 161.6001 181.6172 Red. masses -- 8.0309 6.4373 13.9087 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7004 0.2087 1.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 2 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 3 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 4 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 5 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 6 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 7 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 8 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 9 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 10 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 11 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 12 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 13 6 -0.16 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 14 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 15 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 16 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 17 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 18 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 19 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 20 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 21 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 22 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 23 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 7 8 9 A A A Frequencies -- 223.4648 237.9355 364.2223 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1633 2.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 2 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 3 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 4 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 5 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 6 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 7 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 8 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 9 8 0.00 0.01 0.04 0.07 -0.02 0.06 0.04 -0.02 0.05 10 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 11 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 12 6 -0.16 0.02 0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 13 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 0.11 0.02 -0.04 14 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 15 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 16 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 17 1 0.41 0.22 0.10 0.22 -0.02 -0.04 -0.32 0.00 -0.15 18 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 -0.21 -0.01 0.25 19 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 -0.32 0.00 -0.15 20 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 -0.21 0.01 0.25 21 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 0.17 0.03 -0.08 22 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 -0.22 0.01 0.22 23 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 10 11 12 A A A Frequencies -- 406.8767 414.3033 527.9645 Red. masses -- 9.8424 5.9022 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9820 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 0.02 -0.01 0.01 2 6 0.18 0.03 0.09 -0.26 -0.02 0.26 -0.02 -0.01 -0.01 3 6 0.07 -0.02 0.10 -0.13 0.07 0.11 -0.01 0.01 -0.02 4 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 0.01 0.00 5 6 0.07 0.02 0.10 0.13 0.07 -0.11 0.01 0.01 0.02 6 1 0.24 0.01 0.10 0.22 -0.15 -0.34 -0.03 0.02 0.06 7 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 0.03 0.02 -0.06 8 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 -0.01 0.01 0.00 9 8 -0.26 0.23 -0.26 0.03 0.05 0.13 0.01 0.01 0.00 10 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.14 11 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 0.03 0.12 0.14 12 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 -0.03 0.12 -0.14 13 6 0.06 0.00 -0.05 0.02 -0.02 0.03 0.01 -0.01 -0.14 14 6 -0.06 0.00 0.08 -0.07 0.00 0.10 -0.21 -0.13 0.03 15 6 -0.06 0.00 0.08 0.07 0.00 -0.10 0.21 -0.13 -0.03 16 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 -0.03 -0.03 -0.07 17 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 0.12 0.08 0.26 18 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 0.09 0.06 0.06 19 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 -0.12 0.08 -0.26 20 1 -0.08 0.00 0.08 0.07 -0.06 0.00 -0.09 0.06 -0.06 21 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 0.03 -0.03 0.07 22 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 -0.48 -0.07 0.18 23 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 0.48 -0.07 -0.18 13 14 15 A A A Frequencies -- 559.1767 592.3693 601.3704 Red. masses -- 3.5229 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 2 6 0.00 0.06 -0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 3 6 0.03 -0.04 -0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 4 8 0.00 -0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 5 6 -0.03 -0.04 0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 6 1 0.04 0.16 0.13 -0.07 0.02 0.09 0.40 0.33 0.13 7 1 -0.04 0.16 -0.13 -0.07 -0.02 0.09 -0.40 0.33 -0.13 8 8 0.04 0.00 0.06 0.00 0.09 -0.02 0.14 0.06 0.12 9 8 -0.04 0.00 -0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 10 6 -0.13 0.06 -0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 11 6 -0.01 -0.11 -0.08 -0.06 0.06 -0.20 0.01 0.02 0.01 12 6 0.01 -0.11 0.08 -0.06 -0.06 -0.20 -0.01 0.02 -0.01 13 6 0.13 0.06 0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 14 6 -0.06 0.08 0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 15 6 0.06 0.08 -0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 16 1 0.00 0.05 0.07 0.04 0.32 -0.09 -0.04 -0.01 0.00 17 1 0.18 -0.07 0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 18 1 0.06 -0.12 -0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 19 1 -0.18 -0.07 -0.09 -0.14 0.12 -0.20 0.07 0.01 0.06 20 1 -0.06 -0.12 0.27 -0.10 0.04 0.03 0.03 0.03 -0.10 21 1 0.00 0.05 -0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 22 1 -0.21 -0.04 0.39 0.04 0.22 0.08 0.10 0.00 -0.16 23 1 0.21 -0.04 -0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 16 17 18 A A A Frequencies -- 627.5865 708.6837 732.6074 Red. masses -- 9.6944 7.9189 5.8788 Frc consts -- 2.2497 2.3432 1.8590 IR Inten -- 3.0309 26.6679 5.3698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 2 6 0.00 0.05 -0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 3 6 -0.03 0.35 0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 4 8 0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 5 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 6 1 0.25 0.22 0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 7 1 0.25 -0.22 0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 8 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 9 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 10 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 0.04 0.01 11 6 0.02 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 12 6 0.02 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 13 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 14 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 15 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 16 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 17 1 0.01 0.03 0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 18 1 0.01 0.05 0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 19 1 0.00 -0.03 0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 20 1 0.01 -0.05 0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 21 1 0.13 0.14 -0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 22 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 23 1 0.04 0.07 -0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 19 20 21 A A A Frequencies -- 744.2872 764.9864 827.1693 Red. masses -- 1.1992 7.0347 1.3152 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3693 5.7053 9.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.12 0.03 -0.18 -0.02 0.02 -0.01 2 6 0.01 -0.01 -0.02 -0.12 0.03 0.18 -0.02 -0.02 -0.01 3 6 -0.03 0.00 0.03 0.36 0.04 -0.26 0.01 0.00 -0.01 4 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.03 0.00 0.03 -0.36 0.04 0.26 0.01 0.00 -0.01 6 1 0.19 -0.01 -0.10 0.30 0.07 -0.23 0.32 -0.08 -0.22 7 1 0.19 0.01 -0.10 -0.30 0.07 0.23 0.32 0.08 -0.22 8 8 0.00 0.00 -0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.03 0.03 -0.01 0.01 0.06 -0.03 11 6 0.01 -0.01 0.02 0.04 -0.01 -0.02 -0.05 0.04 0.06 12 6 0.01 0.01 0.02 -0.04 -0.01 0.02 -0.05 -0.04 0.06 13 6 0.00 -0.02 0.00 -0.03 0.03 0.01 0.01 -0.06 -0.03 14 6 0.05 0.01 -0.05 -0.04 -0.03 -0.03 -0.01 0.00 0.00 15 6 0.05 -0.01 -0.05 0.04 -0.03 0.03 -0.01 0.00 0.00 16 1 -0.38 0.09 0.23 -0.14 0.05 0.05 0.02 0.06 -0.08 17 1 -0.04 -0.01 -0.03 -0.05 0.00 -0.12 0.24 0.28 0.25 18 1 -0.02 0.01 0.07 -0.01 -0.02 0.14 0.15 -0.21 -0.21 19 1 -0.04 0.01 -0.03 0.05 0.00 0.12 0.24 -0.28 0.25 20 1 -0.02 -0.01 0.07 0.01 -0.02 -0.14 0.15 0.21 -0.20 21 1 -0.38 -0.09 0.23 0.14 0.05 -0.05 0.02 -0.06 -0.08 22 1 -0.37 -0.07 0.30 0.06 0.02 -0.13 0.01 0.07 -0.07 23 1 -0.37 0.07 0.30 -0.06 0.02 0.13 0.01 -0.07 -0.07 22 23 24 A A A Frequencies -- 838.1923 838.6298 873.7381 Red. masses -- 2.4898 1.6050 1.4843 Frc consts -- 1.0306 0.6650 0.6676 IR Inten -- 0.5343 0.6096 8.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.03 -0.03 -0.07 0.02 -0.04 2 6 -0.01 0.00 0.00 -0.04 0.03 0.03 -0.07 -0.02 -0.04 3 6 0.02 0.00 -0.02 0.04 0.02 0.00 0.03 -0.01 -0.02 4 8 0.00 0.00 0.01 0.00 -0.04 0.00 0.05 0.00 0.06 5 6 0.02 0.00 -0.02 -0.04 0.02 0.00 0.03 0.01 -0.02 6 1 0.04 -0.03 -0.04 -0.10 0.08 0.07 0.35 -0.10 -0.30 7 1 0.04 0.04 -0.04 0.10 0.08 -0.07 0.35 0.10 -0.30 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 10 6 -0.03 0.09 -0.06 -0.02 -0.08 0.01 -0.01 -0.02 0.04 11 6 0.10 0.16 0.12 -0.03 0.02 0.05 0.02 -0.03 -0.05 12 6 0.10 -0.16 0.12 0.03 0.03 -0.05 0.02 0.03 -0.05 13 6 -0.03 -0.10 -0.06 0.02 -0.08 -0.01 -0.01 0.02 0.04 14 6 -0.05 -0.01 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.04 15 6 -0.05 0.01 -0.05 -0.10 0.04 0.01 -0.02 -0.01 0.04 16 1 0.00 0.07 -0.27 0.50 -0.17 -0.26 -0.17 0.01 0.16 17 1 -0.18 -0.13 -0.03 0.07 0.04 0.15 -0.11 -0.18 -0.12 18 1 -0.08 0.43 0.31 0.02 0.02 -0.10 -0.08 0.10 0.08 19 1 -0.19 0.13 -0.04 -0.07 0.04 -0.15 -0.11 0.18 -0.12 20 1 -0.08 -0.42 0.31 -0.02 0.03 0.09 -0.08 -0.10 0.08 21 1 -0.02 -0.08 -0.26 -0.50 -0.17 0.27 -0.17 -0.01 0.16 22 1 -0.03 0.04 -0.10 -0.16 -0.01 0.20 0.28 0.04 -0.19 23 1 -0.02 -0.04 -0.11 0.16 -0.01 -0.19 0.28 -0.04 -0.19 25 26 27 A A A Frequencies -- 893.1426 897.7697 910.5047 Red. masses -- 3.7204 3.8617 2.7009 Frc consts -- 1.7486 1.8338 1.3192 IR Inten -- 2.8168 102.0961 17.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 2 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 3 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 4 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 5 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 6 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 7 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 8 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 9 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 11 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 12 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 13 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 14 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 15 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 16 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 17 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 18 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 19 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 20 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 21 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 22 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 23 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 28 29 30 A A A Frequencies -- 957.0431 981.1339 985.6634 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9259 8.9316 1.2087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 2 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 3 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 4 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 5 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 6 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 7 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 8 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 11 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 12 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 13 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 14 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 15 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 16 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 17 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 18 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 19 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 20 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 21 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 22 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 23 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 31 32 33 A A A Frequencies -- 1023.5688 1026.6441 1054.1572 Red. masses -- 1.6777 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3611 5.1300 5.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.03 2 6 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.02 0.00 -0.03 3 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 4 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 6 1 -0.08 0.06 0.10 0.05 -0.17 -0.14 0.20 -0.03 -0.07 7 1 0.08 0.06 -0.10 0.05 0.17 -0.14 -0.20 -0.03 0.07 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.08 -0.04 -0.06 -0.12 0.03 -0.08 -0.02 0.06 11 6 0.05 0.03 0.07 -0.03 0.14 -0.06 0.15 0.01 -0.01 12 6 -0.05 0.03 -0.07 -0.03 -0.14 -0.06 -0.15 0.01 0.01 13 6 -0.04 -0.08 0.04 -0.06 0.12 0.03 0.08 -0.02 -0.06 14 6 0.08 0.06 0.04 0.11 0.09 0.05 0.02 0.01 0.05 15 6 -0.08 0.06 -0.04 0.11 -0.09 0.05 -0.02 0.01 -0.05 16 1 -0.47 0.01 0.29 -0.03 -0.17 -0.33 0.21 -0.07 -0.11 17 1 -0.04 0.03 -0.03 0.00 0.14 -0.02 -0.22 -0.06 -0.36 18 1 0.03 0.02 0.14 -0.04 0.31 -0.25 -0.04 0.12 0.39 19 1 0.04 0.03 0.03 0.00 -0.14 -0.02 0.22 -0.06 0.36 20 1 -0.03 0.02 -0.14 -0.04 -0.31 -0.25 0.04 0.12 -0.39 21 1 0.47 0.01 -0.29 -0.03 0.17 -0.33 -0.21 -0.07 0.11 22 1 -0.19 -0.03 0.29 -0.08 0.04 0.24 0.05 0.00 0.03 23 1 0.19 -0.03 -0.29 -0.08 -0.04 0.24 -0.05 0.00 -0.03 34 35 36 A A A Frequencies -- 1068.8463 1074.9275 1114.3594 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0266 17.8953 0.9169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 2 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 3 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 4 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 6 1 0.29 0.56 0.23 0.60 0.20 0.14 0.01 0.02 0.01 7 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 0.01 -0.02 0.01 8 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.03 0.01 0.00 -0.01 -0.05 -0.01 -0.06 11 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 0.05 12 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 0.11 0.05 13 6 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.05 0.01 -0.06 14 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.05 0.10 0.03 15 6 0.01 -0.01 -0.01 0.01 0.00 0.02 0.05 -0.10 0.03 16 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 -0.08 -0.04 -0.35 17 1 0.01 -0.06 0.03 0.05 0.02 0.07 0.01 -0.27 0.11 18 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 0.01 -0.15 0.12 19 1 0.01 0.06 0.03 -0.05 0.02 -0.07 0.01 0.27 0.11 20 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 0.01 0.15 0.12 21 1 0.13 0.02 -0.03 0.03 0.01 0.02 -0.08 0.04 -0.35 22 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 -0.14 0.44 -0.07 23 1 -0.04 -0.02 0.03 0.01 0.02 0.04 -0.14 -0.44 -0.07 37 38 39 A A A Frequencies -- 1181.4571 1186.6363 1233.3344 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1347 7.9152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 6 1 -0.02 -0.02 -0.01 -0.07 -0.06 -0.02 0.07 0.04 0.02 7 1 0.02 -0.02 0.01 -0.07 0.06 -0.02 0.07 -0.04 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.03 -0.05 0.02 0.00 0.01 -0.04 -0.01 0.02 11 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.04 0.01 0.00 12 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 13 6 0.05 -0.03 0.05 0.02 0.00 0.01 -0.04 0.01 0.02 14 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.02 -0.01 15 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 16 1 -0.28 -0.05 -0.46 0.16 0.02 0.36 0.12 -0.03 0.05 17 1 0.00 -0.11 0.04 0.02 0.00 0.04 -0.11 0.43 -0.36 18 1 0.01 -0.05 0.04 -0.05 0.27 -0.19 0.06 -0.22 0.21 19 1 0.00 -0.11 -0.04 0.02 0.00 0.04 -0.11 -0.43 -0.36 20 1 -0.01 -0.05 -0.04 -0.05 -0.27 -0.19 0.06 0.22 0.21 21 1 0.28 -0.05 0.47 0.16 -0.02 0.36 0.12 0.03 0.05 22 1 -0.17 0.36 -0.15 -0.18 0.40 -0.16 -0.08 0.19 -0.07 23 1 0.16 0.35 0.15 -0.18 -0.40 -0.16 -0.08 -0.19 -0.07 40 41 42 A A A Frequencies -- 1267.6097 1288.9911 1317.1469 Red. masses -- 7.3460 1.0896 2.0472 Frc consts -- 6.9546 1.0667 2.0926 IR Inten -- 296.3095 1.8952 7.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 2 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 3 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 4 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 6 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 7 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 8 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 9 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 10 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 11 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 12 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 13 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 14 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 15 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 16 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 17 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 18 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 19 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 20 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.16 -0.08 -0.42 -0.30 21 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 22 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 23 1 -0.03 -0.03 0.02 0.02 0.04 0.00 0.09 0.14 0.09 43 44 45 A A A Frequencies -- 1342.3277 1369.9579 1405.9497 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0245 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 7 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.04 0.09 11 6 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.03 0.05 -0.09 12 6 0.00 0.00 0.00 0.01 0.08 0.06 0.03 0.05 0.09 13 6 0.01 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.04 -0.09 14 6 0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 0.06 0.00 15 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.06 0.00 16 1 0.00 0.00 -0.02 0.16 -0.01 0.29 -0.20 -0.05 -0.30 17 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 0.05 -0.19 0.11 18 1 0.01 -0.04 0.01 0.06 -0.34 0.23 0.01 -0.24 0.14 19 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 -0.05 -0.19 -0.11 20 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 -0.01 -0.24 -0.14 21 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 0.20 -0.05 0.30 22 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 0.20 -0.38 0.15 23 1 0.02 0.03 0.00 0.11 0.24 0.09 -0.20 -0.38 -0.15 46 47 48 A A A Frequencies -- 1430.2695 1479.2756 1523.9920 Red. masses -- 2.9879 1.9505 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7223 3.0456 8.9367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 2 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 3 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 7 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 8 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 11 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 12 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 13 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 14 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 15 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 16 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 17 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 18 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 19 1 -0.02 -0.24 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 20 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 21 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 22 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 23 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 49 50 51 A A A Frequencies -- 1535.6925 1557.5805 1589.3829 Red. masses -- 1.8625 1.6763 3.1804 Frc consts -- 2.5880 2.3961 4.7336 IR Inten -- 8.6050 0.7825 10.4977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 2 6 0.00 0.08 -0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.04 0.03 0.08 0.02 0.02 0.06 -0.02 -0.01 0.00 7 1 0.04 -0.03 0.08 0.02 -0.02 0.06 0.02 -0.01 0.00 8 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.05 0.02 0.02 0.05 0.03 0.13 0.08 0.15 11 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 12 6 -0.01 0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 13 6 0.02 -0.05 0.02 0.03 -0.05 0.03 -0.13 0.07 -0.15 14 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 0.14 -0.11 0.14 15 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 -0.14 -0.11 -0.14 16 1 0.06 0.05 0.02 0.04 0.06 0.02 -0.13 0.09 -0.23 17 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 -0.15 -0.10 -0.11 18 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 0.09 -0.04 -0.28 19 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 0.15 -0.10 0.11 20 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 -0.09 -0.04 0.28 21 1 0.06 -0.05 0.02 0.04 -0.06 0.02 0.13 0.09 0.23 22 1 0.12 -0.15 0.08 0.10 -0.13 0.06 -0.09 0.42 -0.04 23 1 0.12 0.15 0.08 0.10 0.13 0.06 0.09 0.42 0.04 52 53 54 A A A Frequencies -- 1846.9046 1905.2561 3035.2721 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1323 253.6540 11.6351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.03 0.03 0.04 0.02 0.00 0.00 0.00 2 6 0.03 -0.05 0.03 0.03 -0.04 0.02 0.00 0.00 0.00 3 6 -0.23 0.50 -0.17 -0.21 0.53 -0.15 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 5 6 0.23 0.50 0.17 -0.21 -0.53 -0.15 0.00 0.00 0.00 6 1 0.04 0.11 0.05 -0.06 -0.12 -0.03 0.00 0.00 0.00 7 1 -0.04 0.11 -0.05 -0.06 0.12 -0.03 0.00 0.00 0.00 8 8 0.13 -0.34 0.09 0.12 -0.32 0.08 0.00 0.00 0.00 9 8 -0.13 -0.34 -0.09 0.12 0.32 0.08 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 13 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 17 1 -0.02 0.00 -0.02 0.01 -0.02 0.01 0.48 -0.22 -0.45 18 1 0.01 0.02 -0.03 0.01 -0.03 0.02 -0.11 -0.04 -0.02 19 1 0.02 0.00 0.02 0.01 0.02 0.01 -0.48 -0.22 0.45 20 1 -0.01 0.02 0.03 0.01 0.03 0.02 0.11 -0.04 0.02 21 1 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 22 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4311 3102.2354 3115.5103 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7455 3.3897 9.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 12 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.47 -0.21 -0.44 0.06 -0.04 -0.07 0.11 -0.06 -0.12 18 1 -0.17 -0.06 -0.04 0.61 0.25 0.21 0.60 0.25 0.21 19 1 0.47 0.21 -0.44 -0.06 -0.04 0.07 0.11 0.06 -0.12 20 1 -0.17 0.06 -0.04 -0.62 0.25 -0.21 0.60 -0.24 0.21 21 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3173.7179 3184.7968 3195.2583 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0192 7.2264 15.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 0.06 0.00 14 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 0.01 0.01 0.02 15 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 -0.01 0.01 -0.02 16 1 0.03 0.29 -0.03 0.06 0.50 -0.05 -0.08 -0.63 0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.01 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.01 21 1 -0.03 0.29 0.03 0.06 -0.50 -0.05 0.08 -0.63 -0.06 22 1 -0.32 -0.32 -0.46 0.24 0.24 0.35 -0.14 -0.14 -0.21 23 1 0.32 -0.32 0.46 0.24 -0.24 0.34 0.15 -0.14 0.21 61 62 63 A A A Frequencies -- 3201.7737 3266.1762 3279.2999 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3764 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 2 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 7 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.131662104.251062731.85078 X 1.00000 -0.00001 -0.00014 Y 0.00001 1.00000 0.00001 Z 0.00014 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.7 (Joules/Mol) 113.76641 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.25 232.51 261.31 (Kelvin) 321.52 342.34 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.86 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.69 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.70 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.81 1854.57 1895.08 1931.31 1971.06 2022.85 2057.84 2128.34 2192.68 2209.52 2241.01 2286.76 2657.28 2741.24 4367.07 4391.76 4463.42 4482.52 4566.27 4582.21 4597.26 4606.63 4699.29 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192129D-66 -66.716407 -153.620205 Total V=0 0.472992D+17 16.674854 38.395269 Vib (Bot) 0.195115D-80 -80.709710 -185.840975 Vib (Bot) 1 0.388524D+01 0.589418 1.357186 Vib (Bot) 2 0.187785D+01 0.273661 0.630127 Vib (Bot) 3 0.150005D+01 0.176106 0.405499 Vib (Bot) 4 0.125041D+01 0.097051 0.223468 Vib (Bot) 5 0.110528D+01 0.043473 0.100101 Vib (Bot) 6 0.883873D+00 -0.053610 -0.123442 Vib (Bot) 7 0.824865D+00 -0.083617 -0.192536 Vib (Bot) 8 0.501818D+00 -0.299454 -0.689518 Vib (Bot) 9 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 10 0.425657D+00 -0.370941 -0.854123 Vib (Bot) 11 0.303490D+00 -0.517855 -1.192406 Vib (Bot) 12 0.278172D+00 -0.555687 -1.279517 Vib (Bot) 13 0.254048D+00 -0.595084 -1.370231 Vib (Bot) 14 0.247949D+00 -0.605637 -1.394532 Vib (V=0) 0.480342D+03 2.681551 6.174499 Vib (V=0) 1 0.441729D+01 0.645155 1.485525 Vib (V=0) 2 0.244328D+01 0.387972 0.893340 Vib (V=0) 3 0.208119D+01 0.318311 0.732938 Vib (V=0) 4 0.184667D+01 0.266389 0.613383 Vib (V=0) 5 0.171312D+01 0.233787 0.538313 Vib (V=0) 6 0.151550D+01 0.180555 0.415743 Vib (V=0) 7 0.146457D+01 0.165711 0.381564 Vib (V=0) 8 0.120839D+01 0.082208 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115665D+01 0.063200 0.145524 Vib (V=0) 11 0.108490D+01 0.035389 0.081486 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025650 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004379 0.000000705 -0.000003454 2 6 -0.000001767 -0.000000998 0.000004897 3 6 0.000002974 0.000001432 0.000002817 4 8 0.000002120 -0.000003127 0.000002922 5 6 -0.000003899 0.000001216 0.000001506 6 1 0.000002159 0.000000545 0.000000995 7 1 0.000002538 0.000000951 0.000000877 8 8 0.000001379 -0.000000316 0.000003618 9 8 -0.000001087 0.000000084 0.000001626 10 6 0.000002439 0.000003826 0.000005148 11 6 -0.000004899 -0.000003263 -0.000003478 12 6 0.000001896 -0.000002922 0.000002871 13 6 -0.000003953 0.000003758 -0.000007773 14 6 0.000002843 -0.000001571 0.000004100 15 6 0.000000088 -0.000002926 -0.000007404 16 1 0.000000339 0.000000147 -0.000001828 17 1 -0.000002840 0.000000776 -0.000002566 18 1 -0.000000861 -0.000000022 0.000005296 19 1 -0.000002441 0.000001239 -0.000000687 20 1 -0.000004261 0.000001700 -0.000003904 21 1 -0.000000474 -0.000000553 -0.000000237 22 1 0.000000008 -0.000000414 -0.000002480 23 1 0.000003320 -0.000000268 -0.000002860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007773 RMS 0.000002865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004446 RMS 0.000000867 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02289 0.00094 0.00185 0.00359 0.00797 Eigenvalues --- 0.00830 0.00973 0.01236 0.01447 0.01477 Eigenvalues --- 0.01660 0.01745 0.01861 0.02030 0.02182 Eigenvalues --- 0.02449 0.02578 0.02935 0.03143 0.03290 Eigenvalues --- 0.03615 0.03712 0.04011 0.04063 0.04435 Eigenvalues --- 0.05004 0.05109 0.05180 0.05502 0.06300 Eigenvalues --- 0.06755 0.08841 0.09866 0.10464 0.11819 Eigenvalues --- 0.11904 0.12213 0.14635 0.14647 0.17765 Eigenvalues --- 0.21046 0.21753 0.22419 0.22596 0.24221 Eigenvalues --- 0.25039 0.29834 0.30673 0.31380 0.32875 Eigenvalues --- 0.33219 0.33887 0.35657 0.35806 0.35927 Eigenvalues --- 0.35936 0.37630 0.37669 0.40240 0.40825 Eigenvalues --- 0.44092 0.90490 0.91526 Eigenvectors required to have negative eigenvalues: R7 R4 D97 D67 D4 1 0.54341 0.54337 -0.13732 0.13731 0.13613 D2 D59 D84 D98 D68 1 -0.13611 -0.13014 0.13011 -0.12641 0.12641 Angle between quadratic step and forces= 66.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012079 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R2 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R3 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R4 4.32876 0.00000 0.00000 -0.00021 -0.00021 4.32856 R5 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 4.32834 0.00000 0.00000 0.00021 0.00021 4.32854 R8 2.64593 0.00000 0.00000 0.00001 0.00001 2.64594 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78052 0.00000 0.00000 -0.00030 -0.00030 4.78022 R11 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 4.77974 0.00000 0.00000 0.00046 0.00046 4.78019 R14 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R15 2.62936 0.00000 0.00000 0.00002 0.00002 2.62938 R16 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R17 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R18 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R19 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R20 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R21 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R22 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R23 2.62940 0.00000 0.00000 -0.00002 -0.00002 2.62938 R24 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R25 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R26 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R27 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 A1 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A2 2.20583 0.00000 0.00000 0.00001 0.00001 2.20583 A3 1.86683 0.00000 0.00000 0.00003 0.00003 1.86687 A4 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A5 1.73311 0.00000 0.00000 -0.00009 -0.00009 1.73303 A6 1.58851 0.00000 0.00000 0.00005 0.00005 1.58856 A7 1.87253 0.00000 0.00000 -0.00001 -0.00001 1.87252 A8 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A9 1.86690 0.00000 0.00000 -0.00003 -0.00003 1.86687 A10 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A11 1.73290 0.00000 0.00000 0.00012 0.00012 1.73302 A12 1.58862 0.00000 0.00000 -0.00006 -0.00006 1.58856 A13 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A14 2.27663 0.00000 0.00000 0.00001 0.00001 2.27664 A15 1.61509 0.00000 0.00000 -0.00007 -0.00007 1.61502 A16 2.12042 0.00000 0.00000 -0.00002 -0.00002 2.12041 A17 1.49069 0.00000 0.00000 0.00015 0.00015 1.49084 A18 1.57877 0.00000 0.00000 -0.00005 -0.00005 1.57872 A19 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A20 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A21 2.27666 0.00000 0.00000 -0.00001 -0.00001 2.27664 A22 1.61499 0.00000 0.00000 0.00002 0.00002 1.61502 A23 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A24 1.49095 0.00000 0.00000 -0.00010 -0.00010 1.49085 A25 1.57864 0.00000 0.00000 0.00007 0.00007 1.57871 A26 1.73059 0.00000 0.00000 0.00012 0.00012 1.73072 A27 1.65440 0.00000 0.00000 -0.00003 -0.00003 1.65437 A28 1.71674 0.00000 0.00000 -0.00004 -0.00004 1.71670 A29 2.08274 0.00000 0.00000 -0.00004 -0.00004 2.08270 A30 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A31 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A32 1.96955 0.00000 0.00000 0.00002 0.00002 1.96957 A33 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A34 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A35 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A36 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A37 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A38 1.96958 0.00000 0.00000 -0.00002 -0.00002 1.96957 A39 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A40 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A41 1.85769 0.00000 0.00000 0.00004 0.00004 1.85773 A42 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A43 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A44 1.73084 0.00000 0.00000 -0.00012 -0.00012 1.73072 A45 1.65435 0.00000 0.00000 0.00002 0.00002 1.65437 A46 1.71665 0.00000 0.00000 0.00005 0.00005 1.71669 A47 2.08266 0.00000 0.00000 0.00003 0.00003 2.08270 A48 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A49 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A50 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 A51 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A52 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08825 A53 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A54 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A55 2.08824 0.00000 0.00000 0.00000 0.00000 2.08825 A56 1.85947 0.00000 0.00000 -0.00020 -0.00020 1.85928 A57 1.85908 0.00000 0.00000 0.00019 0.00019 1.85926 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.61590 0.00000 0.00000 0.00001 0.00001 -2.61590 D3 1.84593 0.00000 0.00000 0.00012 0.00012 1.84605 D4 2.61591 0.00000 0.00000 -0.00002 -0.00002 2.61590 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -1.82135 0.00000 0.00000 0.00011 0.00011 -1.82124 D7 -1.84613 0.00000 0.00000 0.00007 0.00007 -1.84605 D8 1.82115 0.00000 0.00000 0.00009 0.00009 1.82124 D9 -0.00020 0.00000 0.00000 0.00020 0.00020 -0.00001 D10 -0.07447 0.00000 0.00000 0.00002 0.00002 -0.07445 D11 3.08871 0.00000 0.00000 0.00001 0.00001 3.08872 D12 -1.57565 0.00000 0.00000 0.00012 0.00012 -1.57553 D13 -2.73466 0.00000 0.00000 0.00002 0.00002 -2.73464 D14 0.42851 0.00000 0.00000 0.00001 0.00001 0.42852 D15 2.04734 0.00000 0.00000 0.00012 0.00012 2.04746 D16 1.86521 0.00000 0.00000 0.00002 0.00002 1.86523 D17 -1.25480 0.00000 0.00000 0.00001 0.00001 -1.25479 D18 1.09257 0.00000 0.00000 -0.00021 -0.00021 1.09236 D19 -1.01508 0.00000 0.00000 -0.00019 -0.00019 -1.01527 D20 -3.12570 0.00000 0.00000 -0.00017 -0.00017 -3.12587 D21 -0.85160 0.00000 0.00000 -0.00019 -0.00019 -0.85180 D22 -2.95926 0.00000 0.00000 -0.00017 -0.00017 -2.95943 D23 1.21331 0.00000 0.00000 -0.00016 -0.00016 1.21316 D24 -2.94382 0.00000 0.00000 -0.00018 -0.00018 -2.94399 D25 1.23172 0.00000 0.00000 -0.00015 -0.00015 1.23156 D26 -0.87890 0.00000 0.00000 -0.00014 -0.00014 -0.87904 D27 0.07446 0.00000 0.00000 -0.00001 -0.00001 0.07445 D28 -3.08872 0.00000 0.00000 0.00000 0.00000 -3.08872 D29 1.57540 0.00000 0.00000 0.00013 0.00013 1.57552 D30 2.73467 0.00000 0.00000 -0.00002 -0.00002 2.73464 D31 -0.42851 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D32 -2.04758 0.00000 0.00000 0.00011 0.00011 -2.04747 D33 -1.86521 0.00000 0.00000 -0.00002 -0.00002 -1.86523 D34 1.25480 0.00000 0.00000 -0.00001 -0.00001 1.25479 D35 -1.09214 0.00000 0.00000 -0.00020 -0.00020 -1.09235 D36 1.01547 0.00000 0.00000 -0.00019 -0.00019 1.01528 D37 3.12606 0.00000 0.00000 -0.00018 -0.00018 3.12588 D38 0.85198 0.00000 0.00000 -0.00017 -0.00017 0.85181 D39 2.95960 0.00000 0.00000 -0.00016 -0.00016 2.95944 D40 -1.21300 0.00000 0.00000 -0.00015 -0.00015 -1.21315 D41 2.94417 0.00000 0.00000 -0.00016 -0.00016 2.94400 D42 -1.23140 0.00000 0.00000 -0.00015 -0.00015 -1.23155 D43 0.87919 0.00000 0.00000 -0.00014 -0.00014 0.87905 D44 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D45 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D46 -1.71369 0.00000 0.00000 0.00004 0.00004 -1.71365 D47 -0.09996 0.00000 0.00000 -0.00017 -0.00017 -0.10013 D48 1.78360 0.00000 0.00000 -0.00016 -0.00016 1.78344 D49 -2.37792 0.00000 0.00000 -0.00017 -0.00017 -2.37810 D50 0.12235 0.00000 0.00000 -0.00002 -0.00002 0.12233 D51 -3.03850 0.00000 0.00000 -0.00002 -0.00002 -3.03852 D52 1.71368 0.00000 0.00000 -0.00003 -0.00003 1.71365 D53 0.10033 0.00000 0.00000 -0.00019 -0.00019 0.10014 D54 -1.78325 0.00000 0.00000 -0.00018 -0.00018 -1.78343 D55 2.37830 0.00000 0.00000 -0.00019 -0.00019 2.37811 D56 -1.17174 0.00000 0.00000 0.00012 0.00012 -1.17162 D57 3.02083 0.00000 0.00000 0.00014 0.00014 3.02097 D58 1.02899 0.00000 0.00000 0.00014 0.00014 1.02914 D59 0.58776 0.00000 0.00000 0.00016 0.00016 0.58791 D60 -1.50285 0.00000 0.00000 0.00017 0.00017 -1.50269 D61 2.78849 0.00000 0.00000 0.00018 0.00018 2.78867 D62 -2.98803 0.00000 0.00000 0.00010 0.00010 -2.98793 D63 1.20454 0.00000 0.00000 0.00011 0.00011 1.20465 D64 -0.78729 0.00000 0.00000 0.00012 0.00012 -0.78717 D65 1.18193 0.00000 0.00000 0.00012 0.00012 1.18205 D66 -1.70723 0.00000 0.00000 0.00011 0.00011 -1.70712 D67 -0.62120 0.00000 0.00000 0.00000 0.00000 -0.62120 D68 2.77283 0.00000 0.00000 -0.00001 -0.00001 2.77282 D69 2.97003 0.00000 0.00000 0.00005 0.00005 2.97008 D70 0.08087 0.00000 0.00000 0.00005 0.00005 0.08091 D71 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D72 -2.06220 0.00000 0.00000 -0.00025 -0.00025 -2.06245 D73 2.19287 0.00000 0.00000 -0.00027 -0.00027 2.19261 D74 2.06272 0.00000 0.00000 -0.00026 -0.00026 2.06247 D75 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D76 -2.02782 0.00000 0.00000 -0.00030 -0.00030 -2.02812 D77 -2.19232 0.00000 0.00000 -0.00027 -0.00027 -2.19259 D78 2.02844 0.00000 0.00000 -0.00030 -0.00030 2.02814 D79 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D80 -0.77961 0.00000 0.00000 0.00012 0.00012 -0.77949 D81 1.43239 0.00000 0.00000 0.00016 0.00016 1.43255 D82 -2.78268 0.00000 0.00000 0.00015 0.00015 -2.78253 D83 1.17149 0.00000 0.00000 0.00012 0.00012 1.17161 D84 -0.58808 0.00000 0.00000 0.00015 0.00015 -0.58792 D85 2.98782 0.00000 0.00000 0.00011 0.00011 2.98793 D86 -3.02110 0.00000 0.00000 0.00013 0.00013 -3.02097 D87 1.50252 0.00000 0.00000 0.00016 0.00016 1.50268 D88 -1.20478 0.00000 0.00000 0.00012 0.00012 -1.20466 D89 -1.02929 0.00000 0.00000 0.00014 0.00014 -1.02915 D90 -2.78886 0.00000 0.00000 0.00018 0.00018 -2.78868 D91 0.78703 0.00000 0.00000 0.00013 0.00013 0.78717 D92 -1.43270 0.00000 0.00000 0.00014 0.00014 -1.43256 D93 0.77937 0.00000 0.00000 0.00010 0.00010 0.77948 D94 2.78238 0.00000 0.00000 0.00014 0.00014 2.78252 D95 -1.18217 0.00000 0.00000 0.00012 0.00012 -1.18205 D96 1.70700 0.00000 0.00000 0.00012 0.00012 1.70711 D97 0.62120 0.00000 0.00000 0.00000 0.00000 0.62120 D98 -2.77282 0.00000 0.00000 0.00000 0.00000 -2.77282 D99 -2.97013 0.00000 0.00000 0.00005 0.00005 -2.97008 D100 -0.08097 0.00000 0.00000 0.00005 0.00005 -0.08092 D101 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D102 2.89059 0.00000 0.00000 -0.00006 -0.00006 2.89054 D103 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D104 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-3.899144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0801 -DE/DX = 0.0 ! ! R4 R(1,10) 2.2907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(2,13) 2.2905 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2021 -DE/DX = 0.0 ! ! R10 R(3,20) 2.5297 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R12 R(5,9) 1.2021 -DE/DX = 0.0 ! ! R13 R(5,18) 2.5293 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5145 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3914 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0875 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5584 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0979 -DE/DX = 0.0 ! ! R19 R(11,18) 1.0935 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5145 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0979 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0935 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3914 -DE/DX = 0.0 ! ! R24 R(13,21) 1.0875 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4034 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0877 -DE/DX = 0.0 ! ! R27 R(15,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2873 -DE/DX = 0.0 ! ! A2 A(2,1,6) 126.3845 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.9618 -DE/DX = 0.0 ! ! A4 A(5,1,6) 119.25 -DE/DX = 0.0 ! ! A5 A(5,1,10) 99.3 -DE/DX = 0.0 ! ! A6 A(6,1,10) 91.0149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 126.3853 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.9656 -DE/DX = 0.0 ! ! A10 A(3,2,7) 119.2487 -DE/DX = 0.0 ! ! A11 A(3,2,13) 99.2876 -DE/DX = 0.0 ! ! A12 A(7,2,13) 91.0211 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.056 -DE/DX = 0.0 ! ! A14 A(2,3,8) 130.4414 -DE/DX = 0.0 ! ! A15 A(2,3,20) 92.5376 -DE/DX = 0.0 ! ! A16 A(4,3,8) 121.4913 -DE/DX = 0.0 ! ! A17 A(4,3,20) 85.4102 -DE/DX = 0.0 ! ! A18 A(8,3,20) 90.4567 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.8155 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.0563 -DE/DX = 0.0 ! ! A21 A(1,5,9) 130.4428 -DE/DX = 0.0 ! ! A22 A(1,5,18) 92.5323 -DE/DX = 0.0 ! ! A23 A(4,5,9) 121.4896 -DE/DX = 0.0 ! ! A24 A(4,5,18) 85.425 -DE/DX = 0.0 ! ! A25 A(9,5,18) 90.4496 -DE/DX = 0.0 ! ! A26 A(1,10,11) 99.1556 -DE/DX = 0.0 ! ! A27 A(1,10,15) 94.7901 -DE/DX = 0.0 ! ! A28 A(1,10,16) 98.3619 -DE/DX = 0.0 ! ! A29 A(11,10,15) 119.3322 -DE/DX = 0.0 ! ! A30 A(11,10,16) 116.1101 -DE/DX = 0.0 ! ! A31 A(15,10,16) 119.6431 -DE/DX = 0.0 ! ! A32 A(10,11,12) 112.8468 -DE/DX = 0.0 ! ! A33 A(10,11,17) 106.4425 -DE/DX = 0.0 ! ! A34 A(10,11,18) 110.8123 -DE/DX = 0.0 ! ! A35 A(12,11,17) 109.2159 -DE/DX = 0.0 ! ! A36 A(12,11,18) 111.685 -DE/DX = 0.0 ! ! A37 A(17,11,18) 105.4172 -DE/DX = 0.0 ! ! A38 A(11,12,13) 112.8488 -DE/DX = 0.0 ! ! A39 A(11,12,19) 109.2164 -DE/DX = 0.0 ! ! A40 A(11,12,20) 111.6834 -DE/DX = 0.0 ! ! A41 A(13,12,19) 106.438 -DE/DX = 0.0 ! ! A42 A(13,12,20) 110.8164 -DE/DX = 0.0 ! ! A43 A(19,12,20) 105.4163 -DE/DX = 0.0 ! ! A44 A(2,13,12) 99.1697 -DE/DX = 0.0 ! ! A45 A(2,13,14) 94.7873 -DE/DX = 0.0 ! ! A46 A(2,13,21) 98.3565 -DE/DX = 0.0 ! ! A47 A(12,13,14) 119.3278 -DE/DX = 0.0 ! ! A48 A(12,13,21) 116.1117 -DE/DX = 0.0 ! ! A49 A(14,13,21) 119.6434 -DE/DX = 0.0 ! ! A50 A(13,14,15) 118.5755 -DE/DX = 0.0 ! ! A51 A(13,14,22) 120.1773 -DE/DX = 0.0 ! ! A52 A(15,14,22) 119.6481 -DE/DX = 0.0 ! ! A53 A(10,15,14) 118.5759 -DE/DX = 0.0 ! ! A54 A(10,15,23) 120.1775 -DE/DX = 0.0 ! ! A55 A(14,15,23) 119.6475 -DE/DX = 0.0 ! ! A56 A(5,18,11) 106.5399 -DE/DX = 0.0 ! ! A57 A(3,20,12) 106.5172 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -149.8802 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 105.7639 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 149.8809 -DE/DX = 0.0 ! ! D5 D(6,1,2,7) 0.0003 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -104.3556 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -105.7752 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) 104.3442 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.0116 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -4.2667 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 176.9699 -DE/DX = 0.0 ! ! D12 D(2,1,5,18) -90.2779 -DE/DX = 0.0 ! ! D13 D(6,1,5,4) -156.6847 -DE/DX = 0.0 ! ! D14 D(6,1,5,9) 24.5518 -DE/DX = 0.0 ! ! D15 D(6,1,5,18) 117.304 -DE/DX = 0.0 ! ! D16 D(10,1,5,4) 106.8685 -DE/DX = 0.0 ! ! D17 D(10,1,5,9) -71.895 -DE/DX = 0.0 ! ! D18 D(2,1,10,11) 62.5997 -DE/DX = 0.0 ! ! D19 D(2,1,10,15) -58.16 -DE/DX = 0.0 ! ! D20 D(2,1,10,16) -179.0893 -DE/DX = 0.0 ! ! D21 D(5,1,10,11) -48.7932 -DE/DX = 0.0 ! ! D22 D(5,1,10,15) -169.5529 -DE/DX = 0.0 ! ! D23 D(5,1,10,16) 69.5178 -DE/DX = 0.0 ! ! D24 D(6,1,10,11) -168.6682 -DE/DX = 0.0 ! ! D25 D(6,1,10,15) 70.5721 -DE/DX = 0.0 ! ! D26 D(6,1,10,16) -50.3572 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 4.266 -DE/DX = 0.0 ! ! D28 D(1,2,3,8) -176.9705 -DE/DX = 0.0 ! ! D29 D(1,2,3,20) 90.2635 -DE/DX = 0.0 ! ! D30 D(7,2,3,4) 156.6848 -DE/DX = 0.0 ! ! D31 D(7,2,3,8) -24.5517 -DE/DX = 0.0 ! ! D32 D(7,2,3,20) -117.3177 -DE/DX = 0.0 ! ! D33 D(13,2,3,4) -106.8687 -DE/DX = 0.0 ! ! D34 D(13,2,3,8) 71.8948 -DE/DX = 0.0 ! ! D35 D(1,2,13,12) -62.5751 -DE/DX = 0.0 ! ! D36 D(1,2,13,14) 58.1822 -DE/DX = 0.0 ! ! D37 D(1,2,13,21) 179.1102 -DE/DX = 0.0 ! ! D38 D(3,2,13,12) 48.815 -DE/DX = 0.0 ! ! D39 D(3,2,13,14) 169.5723 -DE/DX = 0.0 ! ! D40 D(3,2,13,21) -69.4997 -DE/DX = 0.0 ! ! D41 D(7,2,13,12) 168.6885 -DE/DX = 0.0 ! ! D42 D(7,2,13,14) -70.5543 -DE/DX = 0.0 ! ! D43 D(7,2,13,21) 50.3737 -DE/DX = 0.0 ! ! D44 D(2,3,4,5) -7.0101 -DE/DX = 0.0 ! ! D45 D(8,3,4,5) 174.0936 -DE/DX = 0.0 ! ! D46 D(20,3,4,5) -98.1874 -DE/DX = 0.0 ! ! D47 D(2,3,20,12) -5.7274 -DE/DX = 0.0 ! ! D48 D(4,3,20,12) 102.1927 -DE/DX = 0.0 ! ! D49 D(8,3,20,12) -136.2449 -DE/DX = 0.0 ! ! D50 D(3,4,5,1) 7.0104 -DE/DX = 0.0 ! ! D51 D(3,4,5,9) -174.0932 -DE/DX = 0.0 ! ! D52 D(3,4,5,18) 98.1869 -DE/DX = 0.0 ! ! D53 D(1,5,18,11) 5.7485 -DE/DX = 0.0 ! ! D54 D(4,5,18,11) -102.1726 -DE/DX = 0.0 ! ! D55 D(9,5,18,11) 136.2667 -DE/DX = 0.0 ! ! D56 D(1,10,11,12) -67.136 -DE/DX = 0.0 ! ! D57 D(1,10,11,17) 173.0809 -DE/DX = 0.0 ! ! D58 D(1,10,11,18) 58.957 -DE/DX = 0.0 ! ! D59 D(15,10,11,12) 33.6759 -DE/DX = 0.0 ! ! D60 D(15,10,11,17) -86.1072 -DE/DX = 0.0 ! ! D61 D(15,10,11,18) 159.769 -DE/DX = 0.0 ! ! D62 D(16,10,11,12) -171.2017 -DE/DX = 0.0 ! ! D63 D(16,10,11,17) 69.0151 -DE/DX = 0.0 ! ! D64 D(16,10,11,18) -45.1087 -DE/DX = 0.0 ! ! D65 D(1,10,15,14) 67.7195 -DE/DX = 0.0 ! ! D66 D(1,10,15,23) -97.8172 -DE/DX = 0.0 ! ! D67 D(11,10,15,14) -35.5919 -DE/DX = 0.0 ! ! D68 D(11,10,15,23) 158.8714 -DE/DX = 0.0 ! ! D69 D(16,10,15,14) 170.1702 -DE/DX = 0.0 ! ! D70 D(16,10,15,23) 4.6335 -DE/DX = 0.0 ! ! D71 D(10,11,12,13) 0.0131 -DE/DX = 0.0 ! ! D72 D(10,11,12,19) -118.1552 -DE/DX = 0.0 ! ! D73 D(10,11,12,20) 125.6424 -DE/DX = 0.0 ! ! D74 D(17,11,12,13) 118.1854 -DE/DX = 0.0 ! ! D75 D(17,11,12,19) 0.0171 -DE/DX = 0.0 ! ! D76 D(17,11,12,20) -116.1853 -DE/DX = 0.0 ! ! D77 D(18,11,12,13) -125.6105 -DE/DX = 0.0 ! ! D78 D(18,11,12,19) 116.2213 -DE/DX = 0.0 ! ! D79 D(18,11,12,20) 0.0188 -DE/DX = 0.0 ! ! D80 D(10,11,18,5) -44.6681 -DE/DX = 0.0 ! ! D81 D(12,11,18,5) 82.0698 -DE/DX = 0.0 ! ! D82 D(17,11,18,5) -159.4357 -DE/DX = 0.0 ! ! D83 D(11,12,13,2) 67.1217 -DE/DX = 0.0 ! ! D84 D(11,12,13,14) -33.6942 -DE/DX = 0.0 ! ! D85 D(11,12,13,21) 171.1894 -DE/DX = 0.0 ! ! D86 D(19,12,13,2) -173.0963 -DE/DX = 0.0 ! ! D87 D(19,12,13,14) 86.0878 -DE/DX = 0.0 ! ! D88 D(19,12,13,21) -69.0286 -DE/DX = 0.0 ! ! D89 D(20,12,13,2) -58.974 -DE/DX = 0.0 ! ! D90 D(20,12,13,14) -159.79 -DE/DX = 0.0 ! ! D91 D(20,12,13,21) 45.0936 -DE/DX = 0.0 ! ! D92 D(11,12,20,3) -82.0876 -DE/DX = 0.0 ! ! D93 D(13,12,20,3) 44.6549 -DE/DX = 0.0 ! ! D94 D(19,12,20,3) 159.4186 -DE/DX = 0.0 ! ! D95 D(2,13,14,15) -67.7333 -DE/DX = 0.0 ! ! D96 D(2,13,14,22) 97.8037 -DE/DX = 0.0 ! ! D97 D(12,13,14,15) 35.592 -DE/DX = 0.0 ! ! D98 D(12,13,14,22) -158.8711 -DE/DX = 0.0 ! ! D99 D(21,13,14,15) -170.176 -DE/DX = 0.0 ! ! D100 D(21,13,14,22) -4.639 -DE/DX = 0.0 ! ! D101 D(13,14,15,10) 0.0037 -DE/DX = 0.0 ! ! D102 D(13,14,15,23) 165.6189 -DE/DX = 0.0 ! ! D103 D(22,14,15,10) -165.6116 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 09:09:25 2014.