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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\Maleicadduct_opt_endonew2.chk --------------------------- # opt=(calcall,ts) freq am1 --------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------- Maleicadduct_opt_endonew2 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.40667 -0.75712 -0.5054 C 2.40064 0.76545 -0.50728 C 1.30692 1.36264 0.30929 C 0.8224 0.70477 1.42437 C 0.82809 -0.70343 1.42651 C 1.3203 -1.36096 0.31533 H 2.35641 -1.14139 -1.55887 H 2.34957 1.14671 -1.5618 H 1.15462 2.44873 0.19577 H 0.28866 1.25006 2.2178 H 0.29779 -1.25037 2.22114 H 1.1728 -2.44755 0.20171 H 3.3755 1.13708 -0.08262 H 3.38562 -1.11996 -0.08231 C -1.4619 -1.14129 -0.24744 C -0.28071 -0.69746 -1.03987 C -0.28179 0.69936 -1.03711 C -1.46598 1.137 -0.24408 H 0.17703 -1.35628 -1.78086 H 0.1684 1.36044 -1.7813 O -1.94667 2.21703 0.05825 O -1.9393 -2.22341 0.0527 O -2.15082 -0.00378 0.21972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5226 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4894 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1225 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1265 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.7407 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.6376 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4899 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(2,13) 1.1264 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.7351 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.6382 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.3824 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.1856 calculate D2E/DX2 analytically ! ! R15 R(3,18) 2.8366 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.3805 calculate D2E/DX2 analytically ! ! R17 R(4,5) 1.4082 calculate D2E/DX2 analytically ! ! R18 R(4,10) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(4,17) 2.6978 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3818 calculate D2E/DX2 analytically ! ! R21 R(5,11) 1.1008 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.7042 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.2 calculate D2E/DX2 analytically ! ! R25 R(6,19) 2.3877 calculate D2E/DX2 analytically ! ! R26 R(7,16) 2.7241 calculate D2E/DX2 analytically ! ! R27 R(8,17) 2.7202 calculate D2E/DX2 analytically ! ! R28 R(9,17) 2.5775 calculate D2E/DX2 analytically ! ! R29 R(12,16) 2.5917 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.49 calculate D2E/DX2 analytically ! ! R31 R(15,22) 1.2202 calculate D2E/DX2 analytically ! ! R32 R(15,23) 1.4095 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.3968 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.0921 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.4909 calculate D2E/DX2 analytically ! ! R36 R(17,20) 1.0925 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.2202 calculate D2E/DX2 analytically ! ! R38 R(18,23) 1.4091 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.7788 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9375 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.0261 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.5165 calculate D2E/DX2 analytically ! ! A5 A(2,1,19) 102.8976 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.2246 calculate D2E/DX2 analytically ! ! A7 A(6,1,14) 107.2362 calculate D2E/DX2 analytically ! ! A8 A(7,1,14) 106.3275 calculate D2E/DX2 analytically ! ! A9 A(7,1,19) 55.2886 calculate D2E/DX2 analytically ! ! A10 A(14,1,16) 158.8087 calculate D2E/DX2 analytically ! ! A11 A(14,1,19) 147.4635 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 113.77 calculate D2E/DX2 analytically ! ! A13 A(1,2,8) 109.9378 calculate D2E/DX2 analytically ! ! A14 A(1,2,13) 109.0283 calculate D2E/DX2 analytically ! ! A15 A(1,2,17) 88.8517 calculate D2E/DX2 analytically ! ! A16 A(1,2,20) 103.2664 calculate D2E/DX2 analytically ! ! A17 A(3,2,8) 110.2033 calculate D2E/DX2 analytically ! ! A18 A(3,2,13) 107.2448 calculate D2E/DX2 analytically ! ! A19 A(8,2,13) 106.3493 calculate D2E/DX2 analytically ! ! A20 A(8,2,20) 55.3353 calculate D2E/DX2 analytically ! ! A21 A(13,2,17) 158.4048 calculate D2E/DX2 analytically ! ! A22 A(13,2,20) 147.1334 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 120.5744 calculate D2E/DX2 analytically ! ! A24 A(2,3,9) 116.0928 calculate D2E/DX2 analytically ! ! A25 A(2,3,18) 125.3679 calculate D2E/DX2 analytically ! ! A26 A(4,3,9) 120.2265 calculate D2E/DX2 analytically ! ! A27 A(4,3,18) 77.1073 calculate D2E/DX2 analytically ! ! A28 A(4,3,20) 122.7059 calculate D2E/DX2 analytically ! ! A29 A(9,3,18) 85.5973 calculate D2E/DX2 analytically ! ! A30 A(9,3,20) 81.0497 calculate D2E/DX2 analytically ! ! A31 A(18,3,20) 50.2876 calculate D2E/DX2 analytically ! ! A32 A(3,4,5) 118.4053 calculate D2E/DX2 analytically ! ! A33 A(3,4,10) 121.0382 calculate D2E/DX2 analytically ! ! A34 A(5,4,10) 119.7504 calculate D2E/DX2 analytically ! ! A35 A(5,4,17) 90.059 calculate D2E/DX2 analytically ! ! A36 A(10,4,17) 117.3984 calculate D2E/DX2 analytically ! ! A37 A(4,5,6) 118.4291 calculate D2E/DX2 analytically ! ! A38 A(4,5,11) 119.7357 calculate D2E/DX2 analytically ! ! A39 A(4,5,16) 89.6995 calculate D2E/DX2 analytically ! ! A40 A(6,5,11) 121.0411 calculate D2E/DX2 analytically ! ! A41 A(11,5,16) 117.5133 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 120.6648 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 116.1283 calculate D2E/DX2 analytically ! ! A44 A(5,6,12) 120.2814 calculate D2E/DX2 analytically ! ! A45 A(5,6,19) 122.3093 calculate D2E/DX2 analytically ! ! A46 A(12,6,19) 81.2216 calculate D2E/DX2 analytically ! ! A47 A(16,15,22) 134.8385 calculate D2E/DX2 analytically ! ! A48 A(16,15,23) 108.8647 calculate D2E/DX2 analytically ! ! A49 A(22,15,23) 116.2912 calculate D2E/DX2 analytically ! ! A50 A(1,16,5) 54.5511 calculate D2E/DX2 analytically ! ! A51 A(1,16,12) 48.849 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 131.8459 calculate D2E/DX2 analytically ! ! A53 A(1,16,17) 91.2689 calculate D2E/DX2 analytically ! ! A54 A(5,16,7) 77.0835 calculate D2E/DX2 analytically ! ! A55 A(5,16,12) 48.058 calculate D2E/DX2 analytically ! ! A56 A(5,16,15) 80.7542 calculate D2E/DX2 analytically ! ! A57 A(5,16,17) 90.0414 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 116.4659 calculate D2E/DX2 analytically ! ! A59 A(6,16,7) 50.4855 calculate D2E/DX2 analytically ! ! A60 A(6,16,15) 99.1755 calculate D2E/DX2 analytically ! ! A61 A(6,16,17) 107.5139 calculate D2E/DX2 analytically ! ! A62 A(7,16,12) 55.8273 calculate D2E/DX2 analytically ! ! A63 A(7,16,15) 145.1051 calculate D2E/DX2 analytically ! ! A64 A(7,16,17) 99.4444 calculate D2E/DX2 analytically ! ! A65 A(7,16,19) 50.7034 calculate D2E/DX2 analytically ! ! A66 A(12,16,15) 89.3512 calculate D2E/DX2 analytically ! ! A67 A(12,16,17) 132.4347 calculate D2E/DX2 analytically ! ! A68 A(12,16,19) 71.4955 calculate D2E/DX2 analytically ! ! A69 A(15,16,17) 107.2296 calculate D2E/DX2 analytically ! ! A70 A(15,16,19) 120.8925 calculate D2E/DX2 analytically ! ! A71 A(17,16,19) 127.224 calculate D2E/DX2 analytically ! ! A72 A(2,17,4) 54.675 calculate D2E/DX2 analytically ! ! A73 A(2,17,9) 49.0333 calculate D2E/DX2 analytically ! ! A74 A(2,17,16) 91.3628 calculate D2E/DX2 analytically ! ! A75 A(2,17,18) 131.98 calculate D2E/DX2 analytically ! ! A76 A(3,17,8) 50.6354 calculate D2E/DX2 analytically ! ! A77 A(3,17,16) 107.706 calculate D2E/DX2 analytically ! ! A78 A(4,17,8) 77.2752 calculate D2E/DX2 analytically ! ! A79 A(4,17,9) 48.2505 calculate D2E/DX2 analytically ! ! A80 A(4,17,16) 90.1999 calculate D2E/DX2 analytically ! ! A81 A(4,17,18) 80.7458 calculate D2E/DX2 analytically ! ! A82 A(4,17,20) 116.8492 calculate D2E/DX2 analytically ! ! A83 A(8,17,9) 56.052 calculate D2E/DX2 analytically ! ! A84 A(8,17,16) 99.3996 calculate D2E/DX2 analytically ! ! A85 A(8,17,18) 145.3532 calculate D2E/DX2 analytically ! ! A86 A(8,17,20) 50.9846 calculate D2E/DX2 analytically ! ! A87 A(9,17,16) 132.7824 calculate D2E/DX2 analytically ! ! A88 A(9,17,18) 89.3688 calculate D2E/DX2 analytically ! ! A89 A(9,17,20) 71.6684 calculate D2E/DX2 analytically ! ! A90 A(16,17,18) 107.1705 calculate D2E/DX2 analytically ! ! A91 A(16,17,20) 127.1175 calculate D2E/DX2 analytically ! ! A92 A(18,17,20) 120.7983 calculate D2E/DX2 analytically ! ! A93 A(3,18,21) 105.4471 calculate D2E/DX2 analytically ! ! A94 A(3,18,23) 118.3787 calculate D2E/DX2 analytically ! ! A95 A(17,18,21) 134.7902 calculate D2E/DX2 analytically ! ! A96 A(17,18,23) 108.8727 calculate D2E/DX2 analytically ! ! A97 A(21,18,23) 116.3319 calculate D2E/DX2 analytically ! ! A98 A(15,23,18) 107.8617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1549 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -124.2927 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.4853 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,17) -48.1583 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,20) -66.7114 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,3) 124.0172 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,8) -0.1206 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,13) -116.3426 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,17) 76.0139 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,20) 57.4607 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,3) -119.7884 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,8) 116.0738 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,13) -0.1482 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,17) -167.7917 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,20) 173.6551 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,3) 48.0775 calculate D2E/DX2 analytically ! ! D17 D(16,1,2,8) -76.0603 calculate D2E/DX2 analytically ! ! D18 D(16,1,2,13) 167.7177 calculate D2E/DX2 analytically ! ! D19 D(16,1,2,17) 0.0741 calculate D2E/DX2 analytically ! ! D20 D(16,1,2,20) -18.479 calculate D2E/DX2 analytically ! ! D21 D(19,1,2,3) 66.5897 calculate D2E/DX2 analytically ! ! D22 D(19,1,2,8) -57.5482 calculate D2E/DX2 analytically ! ! D23 D(19,1,2,13) -173.7701 calculate D2E/DX2 analytically ! ! D24 D(19,1,2,17) 18.5863 calculate D2E/DX2 analytically ! ! D25 D(19,1,2,20) 0.0332 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,5) -29.968 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,12) 169.3358 calculate D2E/DX2 analytically ! ! D28 D(7,1,6,5) -153.9851 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,12) 45.3187 calculate D2E/DX2 analytically ! ! D30 D(14,1,6,5) 90.6751 calculate D2E/DX2 analytically ! ! D31 D(14,1,6,12) -70.0211 calculate D2E/DX2 analytically ! ! D32 D(2,1,16,5) -89.2925 calculate D2E/DX2 analytically ! ! D33 D(2,1,16,12) -151.4243 calculate D2E/DX2 analytically ! ! D34 D(2,1,16,15) -114.8251 calculate D2E/DX2 analytically ! ! D35 D(2,1,16,17) -0.1451 calculate D2E/DX2 analytically ! ! D36 D(14,1,16,5) 57.359 calculate D2E/DX2 analytically ! ! D37 D(14,1,16,12) -4.7728 calculate D2E/DX2 analytically ! ! D38 D(14,1,16,15) 31.8264 calculate D2E/DX2 analytically ! ! D39 D(14,1,16,17) 146.5063 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,4) 30.2663 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,9) -169.6142 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,18) -65.5622 calculate D2E/DX2 analytically ! ! D43 D(8,2,3,4) 154.2607 calculate D2E/DX2 analytically ! ! D44 D(8,2,3,9) -45.6199 calculate D2E/DX2 analytically ! ! D45 D(8,2,3,18) 58.4322 calculate D2E/DX2 analytically ! ! D46 D(13,2,3,4) -90.38 calculate D2E/DX2 analytically ! ! D47 D(13,2,3,9) 69.7395 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,18) 173.7916 calculate D2E/DX2 analytically ! ! D49 D(1,2,17,4) 89.1337 calculate D2E/DX2 analytically ! ! D50 D(1,2,17,9) 151.3904 calculate D2E/DX2 analytically ! ! D51 D(1,2,17,16) -0.1454 calculate D2E/DX2 analytically ! ! D52 D(1,2,17,18) 114.6036 calculate D2E/DX2 analytically ! ! D53 D(13,2,17,4) -57.5228 calculate D2E/DX2 analytically ! ! D54 D(13,2,17,9) 4.7339 calculate D2E/DX2 analytically ! ! D55 D(13,2,17,16) -146.8019 calculate D2E/DX2 analytically ! ! D56 D(13,2,17,18) -32.0529 calculate D2E/DX2 analytically ! ! D57 D(2,3,4,5) -31.6116 calculate D2E/DX2 analytically ! ! D58 D(2,3,4,10) 158.6971 calculate D2E/DX2 analytically ! ! D59 D(9,3,4,5) 169.0873 calculate D2E/DX2 analytically ! ! D60 D(9,3,4,10) -0.6039 calculate D2E/DX2 analytically ! ! D61 D(18,3,4,5) 92.0612 calculate D2E/DX2 analytically ! ! D62 D(18,3,4,10) -77.63 calculate D2E/DX2 analytically ! ! D63 D(20,3,4,5) 69.872 calculate D2E/DX2 analytically ! ! D64 D(20,3,4,10) -99.8192 calculate D2E/DX2 analytically ! ! D65 D(2,3,18,21) -142.7452 calculate D2E/DX2 analytically ! ! D66 D(2,3,18,23) 85.0075 calculate D2E/DX2 analytically ! ! D67 D(4,3,18,21) 98.7371 calculate D2E/DX2 analytically ! ! D68 D(4,3,18,23) -33.5101 calculate D2E/DX2 analytically ! ! D69 D(9,3,18,21) -23.6469 calculate D2E/DX2 analytically ! ! D70 D(9,3,18,23) -155.8942 calculate D2E/DX2 analytically ! ! D71 D(20,3,18,21) -105.6632 calculate D2E/DX2 analytically ! ! D72 D(20,3,18,23) 122.0896 calculate D2E/DX2 analytically ! ! D73 D(17,3,20,2) -114.7969 calculate D2E/DX2 analytically ! ! D74 D(3,4,5,6) 0.1386 calculate D2E/DX2 analytically ! ! D75 D(3,4,5,11) -169.7649 calculate D2E/DX2 analytically ! ! D76 D(3,4,5,16) -47.8257 calculate D2E/DX2 analytically ! ! D77 D(10,4,5,6) 169.9663 calculate D2E/DX2 analytically ! ! D78 D(10,4,5,11) 0.0628 calculate D2E/DX2 analytically ! ! D79 D(10,4,5,16) 122.002 calculate D2E/DX2 analytically ! ! D80 D(17,4,5,6) 47.9186 calculate D2E/DX2 analytically ! ! D81 D(17,4,5,11) -121.9849 calculate D2E/DX2 analytically ! ! D82 D(17,4,5,16) -0.0457 calculate D2E/DX2 analytically ! ! D83 D(5,4,17,2) -91.4401 calculate D2E/DX2 analytically ! ! D84 D(5,4,17,8) -99.5043 calculate D2E/DX2 analytically ! ! D85 D(5,4,17,9) -155.0451 calculate D2E/DX2 analytically ! ! D86 D(5,4,17,16) 0.0885 calculate D2E/DX2 analytically ! ! D87 D(5,4,17,18) 107.4585 calculate D2E/DX2 analytically ! ! D88 D(5,4,17,20) -132.6096 calculate D2E/DX2 analytically ! ! D89 D(10,4,17,2) 144.542 calculate D2E/DX2 analytically ! ! D90 D(10,4,17,8) 136.4778 calculate D2E/DX2 analytically ! ! D91 D(10,4,17,9) 80.937 calculate D2E/DX2 analytically ! ! D92 D(10,4,17,16) -123.9294 calculate D2E/DX2 analytically ! ! D93 D(10,4,17,18) -16.5593 calculate D2E/DX2 analytically ! ! D94 D(10,4,17,20) 103.3726 calculate D2E/DX2 analytically ! ! D95 D(4,5,6,1) 31.3347 calculate D2E/DX2 analytically ! ! D96 D(4,5,6,12) -168.767 calculate D2E/DX2 analytically ! ! D97 D(4,5,6,19) -69.5504 calculate D2E/DX2 analytically ! ! D98 D(11,5,6,1) -158.899 calculate D2E/DX2 analytically ! ! D99 D(11,5,6,12) 0.9992 calculate D2E/DX2 analytically ! ! D100 D(11,5,6,19) 100.2159 calculate D2E/DX2 analytically ! ! D101 D(4,5,16,1) 91.6165 calculate D2E/DX2 analytically ! ! D102 D(4,5,16,7) 99.7706 calculate D2E/DX2 analytically ! ! D103 D(4,5,16,12) 155.113 calculate D2E/DX2 analytically ! ! D104 D(4,5,16,15) -107.3682 calculate D2E/DX2 analytically ! ! D105 D(4,5,16,17) 0.0883 calculate D2E/DX2 analytically ! ! D106 D(4,5,16,19) 132.6288 calculate D2E/DX2 analytically ! ! D107 D(11,5,16,1) -144.5678 calculate D2E/DX2 analytically ! ! D108 D(11,5,16,7) -136.4137 calculate D2E/DX2 analytically ! ! D109 D(11,5,16,12) -81.0712 calculate D2E/DX2 analytically ! ! D110 D(11,5,16,15) 16.4475 calculate D2E/DX2 analytically ! ! D111 D(11,5,16,17) 123.9041 calculate D2E/DX2 analytically ! ! D112 D(11,5,16,19) -103.5554 calculate D2E/DX2 analytically ! ! D113 D(16,6,19,1) 114.7813 calculate D2E/DX2 analytically ! ! D114 D(22,15,16,1) -73.0456 calculate D2E/DX2 analytically ! ! D115 D(22,15,16,5) -93.885 calculate D2E/DX2 analytically ! ! D116 D(22,15,16,6) -69.3658 calculate D2E/DX2 analytically ! ! D117 D(22,15,16,7) -42.8814 calculate D2E/DX2 analytically ! ! D118 D(22,15,16,12) -46.3683 calculate D2E/DX2 analytically ! ! D119 D(22,15,16,17) 178.9647 calculate D2E/DX2 analytically ! ! D120 D(22,15,16,19) 21.5055 calculate D2E/DX2 analytically ! ! D121 D(23,15,16,1) 107.8845 calculate D2E/DX2 analytically ! ! D122 D(23,15,16,5) 87.0451 calculate D2E/DX2 analytically ! ! D123 D(23,15,16,6) 111.5642 calculate D2E/DX2 analytically ! ! D124 D(23,15,16,7) 138.0486 calculate D2E/DX2 analytically ! ! D125 D(23,15,16,12) 134.5617 calculate D2E/DX2 analytically ! ! D126 D(23,15,16,17) -0.1053 calculate D2E/DX2 analytically ! ! D127 D(23,15,16,19) -157.5645 calculate D2E/DX2 analytically ! ! D128 D(16,15,23,18) 0.2664 calculate D2E/DX2 analytically ! ! D129 D(22,15,23,18) -178.998 calculate D2E/DX2 analytically ! ! D130 D(1,16,17,2) 0.0808 calculate D2E/DX2 analytically ! ! D131 D(1,16,17,3) -28.9928 calculate D2E/DX2 analytically ! ! D132 D(1,16,17,4) -54.5883 calculate D2E/DX2 analytically ! ! D133 D(1,16,17,8) 22.5447 calculate D2E/DX2 analytically ! ! D134 D(1,16,17,9) -29.2825 calculate D2E/DX2 analytically ! ! D135 D(1,16,17,18) -134.961 calculate D2E/DX2 analytically ! ! D136 D(1,16,17,20) 70.0949 calculate D2E/DX2 analytically ! ! D137 D(5,16,17,2) 54.623 calculate D2E/DX2 analytically ! ! D138 D(5,16,17,3) 25.5494 calculate D2E/DX2 analytically ! ! D139 D(5,16,17,4) -0.0461 calculate D2E/DX2 analytically ! ! D140 D(5,16,17,8) 77.0869 calculate D2E/DX2 analytically ! ! D141 D(5,16,17,9) 25.2598 calculate D2E/DX2 analytically ! ! D142 D(5,16,17,18) -80.4187 calculate D2E/DX2 analytically ! ! D143 D(5,16,17,20) 124.6372 calculate D2E/DX2 analytically ! ! D144 D(6,16,17,2) 29.1132 calculate D2E/DX2 analytically ! ! D145 D(6,16,17,3) 0.0395 calculate D2E/DX2 analytically ! ! D146 D(6,16,17,4) -25.5559 calculate D2E/DX2 analytically ! ! D147 D(6,16,17,8) 51.577 calculate D2E/DX2 analytically ! ! D148 D(6,16,17,9) -0.2501 calculate D2E/DX2 analytically ! ! D149 D(6,16,17,18) -105.9286 calculate D2E/DX2 analytically ! ! D150 D(6,16,17,20) 99.1273 calculate D2E/DX2 analytically ! ! D151 D(7,16,17,2) -22.287 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,3) -51.3606 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,4) -76.9561 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,8) 0.1769 calculate D2E/DX2 analytically ! ! D155 D(7,16,17,9) -51.6502 calculate D2E/DX2 analytically ! ! D156 D(7,16,17,18) -157.3287 calculate D2E/DX2 analytically ! ! D157 D(7,16,17,20) 47.7272 calculate D2E/DX2 analytically ! ! D158 D(12,16,17,2) 29.4387 calculate D2E/DX2 analytically ! ! D159 D(12,16,17,3) 0.3651 calculate D2E/DX2 analytically ! ! D160 D(12,16,17,4) -25.2303 calculate D2E/DX2 analytically ! ! D161 D(12,16,17,8) 51.9026 calculate D2E/DX2 analytically ! ! D162 D(12,16,17,9) 0.0755 calculate D2E/DX2 analytically ! ! D163 D(12,16,17,18) -105.603 calculate D2E/DX2 analytically ! ! D164 D(12,16,17,20) 99.4529 calculate D2E/DX2 analytically ! ! D165 D(15,16,17,2) 134.9518 calculate D2E/DX2 analytically ! ! D166 D(15,16,17,3) 105.8781 calculate D2E/DX2 analytically ! ! D167 D(15,16,17,4) 80.2827 calculate D2E/DX2 analytically ! ! D168 D(15,16,17,8) 157.4156 calculate D2E/DX2 analytically ! ! D169 D(15,16,17,9) 105.5885 calculate D2E/DX2 analytically ! ! D170 D(15,16,17,18) -0.09 calculate D2E/DX2 analytically ! ! D171 D(15,16,17,20) -155.0341 calculate D2E/DX2 analytically ! ! D172 D(19,16,17,2) -69.4491 calculate D2E/DX2 analytically ! ! D173 D(19,16,17,3) -98.5227 calculate D2E/DX2 analytically ! ! D174 D(19,16,17,4) -124.1182 calculate D2E/DX2 analytically ! ! D175 D(19,16,17,8) -46.9852 calculate D2E/DX2 analytically ! ! D176 D(19,16,17,9) -98.8124 calculate D2E/DX2 analytically ! ! D177 D(19,16,17,18) 155.5091 calculate D2E/DX2 analytically ! ! D178 D(19,16,17,20) 0.565 calculate D2E/DX2 analytically ! ! D179 D(2,17,18,21) 72.9988 calculate D2E/DX2 analytically ! ! D180 D(2,17,18,23) -107.8924 calculate D2E/DX2 analytically ! ! D181 D(4,17,18,21) 93.8222 calculate D2E/DX2 analytically ! ! D182 D(4,17,18,23) -87.0691 calculate D2E/DX2 analytically ! ! D183 D(8,17,18,21) 42.749 calculate D2E/DX2 analytically ! ! D184 D(8,17,18,23) -138.1422 calculate D2E/DX2 analytically ! ! D185 D(9,17,18,21) 46.1136 calculate D2E/DX2 analytically ! ! D186 D(9,17,18,23) -134.7777 calculate D2E/DX2 analytically ! ! D187 D(16,17,18,21) -178.8513 calculate D2E/DX2 analytically ! ! D188 D(16,17,18,23) 0.2574 calculate D2E/DX2 analytically ! ! D189 D(20,17,18,21) -22.0016 calculate D2E/DX2 analytically ! ! D190 D(20,17,18,23) 157.1072 calculate D2E/DX2 analytically ! ! D191 D(3,18,23,15) -53.7886 calculate D2E/DX2 analytically ! ! D192 D(17,18,23,15) -0.3221 calculate D2E/DX2 analytically ! ! D193 D(21,18,23,15) 178.9721 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 2.406671 -0.757116 -0.505397 2 6 0 2.400643 0.765445 -0.507284 3 6 0 1.306923 1.362643 0.309293 4 6 0 0.822401 0.704769 1.424371 5 6 0 0.828087 -0.703426 1.426507 6 6 0 1.320295 -1.360957 0.315333 7 1 0 2.356411 -1.141388 -1.558865 8 1 0 2.349571 1.146705 -1.561796 9 1 0 1.154615 2.448731 0.195771 10 1 0 0.288658 1.250062 2.217797 11 1 0 0.297794 -1.250373 2.221141 12 1 0 1.172800 -2.447545 0.201708 13 1 0 3.375498 1.137082 -0.082619 14 1 0 3.385620 -1.119957 -0.082309 15 6 0 -1.461897 -1.141291 -0.247437 16 6 0 -0.280707 -0.697462 -1.039866 17 6 0 -0.281794 0.699357 -1.037107 18 6 0 -1.465981 1.137001 -0.244080 19 1 0 0.177025 -1.356275 -1.780862 20 1 0 0.168398 1.360441 -1.781299 21 8 0 -1.946668 2.217033 0.058251 22 8 0 -1.939296 -2.223414 0.052695 23 8 0 -2.150816 -0.003778 0.219721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522574 0.000000 3 C 2.523201 1.489855 0.000000 4 C 2.893272 2.495159 1.382374 0.000000 5 C 2.495408 2.893106 2.397101 1.408208 0.000000 6 C 1.489441 2.522982 2.723640 2.396891 1.381783 7 H 1.122491 2.178025 3.295696 3.828992 3.382311 8 H 2.178021 1.122481 2.152840 3.383009 3.829863 9 H 3.512369 2.209146 1.102575 2.158988 3.399621 10 H 3.991307 3.481580 2.166085 1.100796 2.175601 11 H 3.482050 3.991215 3.391365 2.175462 1.100820 12 H 2.209069 3.511919 3.814066 3.399230 2.158914 13 H 2.169183 1.126409 2.117422 2.996034 3.486292 14 H 1.126498 2.169222 3.261539 3.488524 2.998499 15 C 3.896146 4.315365 3.774387 3.379482 2.870164 16 C 2.740660 3.100545 2.929988 3.042296 2.704155 17 C 3.103526 2.735059 2.185581 2.697805 3.044508 18 C 4.318958 3.893342 2.836571 2.864829 3.382422 19 H 2.637636 3.326886 3.610808 3.864962 3.337261 20 H 3.334942 2.638191 2.380508 3.336757 3.871015 21 O 5.302341 4.618014 3.373256 3.438164 4.254465 22 O 4.620490 5.299238 4.843922 4.252378 3.443273 23 O 4.675896 4.672903 3.719017 3.285307 3.289332 6 7 8 9 10 6 C 0.000000 7 H 2.152758 0.000000 8 H 3.297179 2.288105 0.000000 9 H 3.815163 4.172771 2.492435 0.000000 10 H 3.391322 4.925222 4.306201 2.505051 0.000000 11 H 2.165604 4.305604 4.926092 4.303445 2.500454 12 H 1.102424 2.491305 4.172933 4.896313 4.303327 13 H 3.259206 2.899873 1.800162 2.594272 3.851397 14 H 2.117019 1.799986 2.898282 4.217848 4.527544 15 C 2.847026 4.037242 4.635704 4.464395 3.854918 16 C 2.199999 2.724118 3.254493 3.672258 3.837889 17 C 2.939503 3.258941 2.720202 2.577512 3.350088 18 C 3.783658 4.640086 4.036695 2.963381 3.025290 19 H 2.387702 2.201178 3.321574 4.397821 4.774383 20 H 3.623360 3.331070 2.202585 2.462885 4.002426 21 O 4.851922 5.693026 4.714639 3.112965 3.255051 22 O 3.381973 4.713916 5.688468 5.605506 4.660095 23 O 3.728229 4.977210 4.975027 4.115975 3.393443 11 12 13 14 15 11 H 0.000000 12 H 2.505387 0.000000 13 H 4.525430 4.216903 0.000000 14 H 3.854551 2.596099 2.257062 0.000000 15 C 3.033527 2.974838 5.349630 4.850376 0.000000 16 C 3.357758 2.591714 4.201156 3.812790 1.490013 17 C 3.841035 3.681508 3.805054 4.203745 2.324695 18 C 3.858467 4.473350 4.844171 5.353322 2.278298 19 H 4.005225 2.472453 4.396713 3.638133 2.254701 20 H 4.780441 4.409297 3.636055 4.403346 3.356971 21 O 4.662468 5.613372 5.432457 6.291944 3.406874 22 O 3.263976 3.123713 6.289537 5.439722 1.220237 23 O 3.399319 4.125378 5.650940 5.655900 1.409532 16 17 18 19 20 16 C 0.000000 17 C 1.396822 0.000000 18 C 2.324522 1.490880 0.000000 19 H 1.092075 2.233676 3.358213 0.000000 20 H 2.233021 1.092486 2.254809 2.716730 0.000000 21 O 3.532077 2.504986 1.220218 4.545431 2.931075 22 O 2.504623 3.532361 3.406537 2.931327 4.544219 23 O 2.359039 2.359504 1.409073 3.354165 3.353197 21 22 23 21 O 0.000000 22 O 4.440457 0.000000 23 O 2.236012 2.235939 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 -2.406671 0.757116 -0.505397 2 6 0 -2.400643 -0.765445 -0.507284 3 6 0 -1.306923 -1.362643 0.309293 4 6 0 -0.822401 -0.704769 1.424371 5 6 0 -0.828087 0.703426 1.426507 6 6 0 -1.320295 1.360957 0.315333 7 1 0 -2.356411 1.141388 -1.558865 8 1 0 -2.349571 -1.146705 -1.561796 9 1 0 -1.154615 -2.448731 0.195771 10 1 0 -0.288658 -1.250062 2.217797 11 1 0 -0.297794 1.250373 2.221141 12 1 0 -1.172800 2.447545 0.201708 13 1 0 -3.375498 -1.137082 -0.082619 14 1 0 -3.385620 1.119957 -0.082309 15 6 0 1.461897 1.141291 -0.247437 16 6 0 0.280707 0.697462 -1.039866 17 6 0 0.281794 -0.699357 -1.037107 18 6 0 1.465981 -1.137001 -0.244080 19 1 0 -0.177025 1.356275 -1.780862 20 1 0 -0.168398 -1.360441 -1.781299 21 8 0 1.946668 -2.217033 0.058251 22 8 0 1.939296 2.223414 0.052695 23 8 0 2.150816 0.003778 0.219721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582536 0.8605944 0.6515820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8492430148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.520954090499E-01 A.U. after 16 cycles Convg = 0.5348D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.04D-03 Max=1.18D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.71D-03 Max=2.52D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.40D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=4.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.93D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.61D-06 Max=1.72D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.98D-07 Max=1.96D-06 LinEq1: Iter= 9 NonCon= 6 RMS=4.69D-08 Max=4.93D-07 LinEq1: Iter= 10 NonCon= 1 RMS=8.08D-09 Max=1.05D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55474 -1.45847 -1.44285 -1.36849 -1.23385 Alpha occ. eigenvalues -- -1.19164 -1.18505 -0.97046 -0.89522 -0.86763 Alpha occ. eigenvalues -- -0.83298 -0.81339 -0.68188 -0.66105 -0.64683 Alpha occ. eigenvalues -- -0.64435 -0.63012 -0.60007 -0.58803 -0.57210 Alpha occ. eigenvalues -- -0.55326 -0.54787 -0.54262 -0.53054 -0.52302 Alpha occ. eigenvalues -- -0.47864 -0.47240 -0.45805 -0.45391 -0.44501 Alpha occ. eigenvalues -- -0.43065 -0.42456 -0.37069 -0.34405 Alpha virt. eigenvalues -- -0.03702 -0.01933 0.03023 0.05451 0.06739 Alpha virt. eigenvalues -- 0.06784 0.09105 0.10454 0.11473 0.11677 Alpha virt. eigenvalues -- 0.11816 0.12934 0.13591 0.13844 0.14098 Alpha virt. eigenvalues -- 0.14373 0.14583 0.15082 0.15297 0.15499 Alpha virt. eigenvalues -- 0.16015 0.16346 0.17748 0.18461 0.19308 Alpha virt. eigenvalues -- 0.19630 0.22761 0.23087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138673 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.097751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149402 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150667 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.911133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911294 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861440 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847707 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847719 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900499 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900357 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678117 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.202792 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.197885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678713 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823143 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823330 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262505 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.262619 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258346 Mulliken atomic charges: 1 1 C -0.138673 2 C -0.138436 3 C -0.097751 4 C -0.149402 5 C -0.150667 6 C -0.096139 7 H 0.088867 8 H 0.088706 9 H 0.138560 10 H 0.152293 11 H 0.152281 12 H 0.138666 13 H 0.099501 14 H 0.099643 15 C 0.321883 16 C -0.202792 17 C -0.197885 18 C 0.321287 19 H 0.176857 20 H 0.176670 21 O -0.262505 22 O -0.262619 23 O -0.258346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049837 2 C 0.049770 3 C 0.040809 4 C 0.002891 5 C 0.001615 6 C 0.042527 15 C 0.321883 16 C -0.025934 17 C -0.021215 18 C 0.321287 21 O -0.262505 22 O -0.262619 23 O -0.258346 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.038110 2 C -0.035579 3 C -0.113005 4 C -0.187619 5 C -0.195310 6 C -0.100334 7 H 0.035406 8 H 0.035027 9 H 0.105601 10 H 0.146045 11 H 0.145926 12 H 0.104465 13 H 0.050041 14 H 0.050467 15 C 1.111595 16 C -0.135533 17 C -0.119226 18 C 1.107034 19 H 0.124392 20 H 0.123255 21 O -0.705880 22 O -0.706974 23 O -0.801726 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047762 2 C 0.049489 3 C -0.007404 4 C -0.041573 5 C -0.049384 6 C 0.004131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.111595 16 C -0.011141 17 C 0.004029 18 C 1.107034 19 H 0.000000 20 H 0.000000 21 O -0.705880 22 O -0.706974 23 O -0.801726 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6835 Y= -0.0171 Z= -2.0170 Tot= 6.0308 N-N= 4.688492430148D+02 E-N=-8.398474433213D+02 KE=-4.712625451466D+01 Exact polarizability: 94.839 -0.084 122.285 2.638 -0.091 81.768 Approx polarizability: 63.131 -0.089 116.914 3.409 -0.147 71.097 Calling FoFJK, ICntrl= 100127 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 0.000050115 0.000039262 0.000000725 2 6 -0.000017256 -0.000018684 -0.000009052 3 6 0.007364239 0.003075471 0.006274113 4 6 -0.000000597 -0.000022548 -0.000024285 5 6 0.000004697 0.000008378 -0.000030088 6 6 0.006627518 -0.002762328 0.005664556 7 1 -0.000039601 -0.000020507 0.000013583 8 1 -0.000005755 -0.000000309 0.000011382 9 1 0.000003411 -0.000002263 -0.000002117 10 1 0.000007878 0.000000585 -0.000003493 11 1 0.000010943 0.000002266 -0.000002843 12 1 -0.000000572 0.000008177 -0.000008842 13 1 -0.000001832 -0.000006726 0.000009231 14 1 -0.000013229 0.000015904 0.000004657 15 6 -0.000006898 0.000005400 -0.000014181 16 6 -0.006627325 0.002868014 -0.005604326 17 6 -0.007350999 -0.003144167 -0.006250242 18 6 -0.000002599 -0.000030916 0.000009085 19 1 -0.000020716 -0.000034958 -0.000022390 20 1 -0.000022200 0.000003352 -0.000002326 21 8 0.000008370 -0.000013761 -0.000005384 22 8 0.000018337 0.000022812 0.000001244 23 8 0.000014070 0.000007545 -0.000009007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364239 RMS 0.002325836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002478480 RMS 0.000375789 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01881 0.00031 0.00129 0.00253 0.00308 Eigenvalues --- 0.00401 0.00519 0.00549 0.00686 0.00733 Eigenvalues --- 0.00835 0.00921 0.00996 0.01051 0.01113 Eigenvalues --- 0.01223 0.01452 0.01495 0.01551 0.01625 Eigenvalues --- 0.01677 0.02063 0.02115 0.02218 0.02341 Eigenvalues --- 0.02912 0.03070 0.03497 0.04208 0.04229 Eigenvalues --- 0.04540 0.04709 0.05643 0.06399 0.06745 Eigenvalues --- 0.07365 0.08070 0.08827 0.12160 0.16157 Eigenvalues --- 0.16527 0.17925 0.22078 0.22374 0.24817 Eigenvalues --- 0.25754 0.26046 0.27819 0.28122 0.29865 Eigenvalues --- 0.32486 0.32950 0.33578 0.33889 0.35213 Eigenvalues --- 0.35834 0.36993 0.39447 0.40864 0.48780 Eigenvalues --- 0.63462 1.16959 1.17956 Eigenvectors required to have negative eigenvalues: R24 R14 R29 R28 R15 1 -0.32872 -0.30944 -0.22512 -0.21072 -0.18672 R25 R5 D95 R10 D177 1 -0.13969 -0.13791 0.13107 -0.13028 -0.12766 RFO step: Lambda0=1.831272793D-03 Lambda=-5.41285080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01108066 RMS(Int)= 0.00033272 Iteration 2 RMS(Cart)= 0.00020074 RMS(Int)= 0.00021682 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87725 0.00024 0.00000 0.00083 0.00090 2.87815 R2 2.81464 -0.00032 0.00000 0.00187 0.00192 2.81655 R3 2.12120 0.00017 0.00000 -0.00011 -0.00015 2.12105 R4 2.12877 -0.00001 0.00000 -0.00070 -0.00070 2.12808 R5 5.17910 0.00095 0.00000 -0.03214 -0.03238 5.14672 R6 4.98441 0.00047 0.00000 0.04869 0.04914 5.03355 R7 2.81542 -0.00016 0.00000 0.00153 0.00151 2.81692 R8 2.12118 0.00016 0.00000 -0.00010 -0.00009 2.12109 R9 2.12860 0.00000 0.00000 -0.00060 -0.00060 2.12800 R10 5.16851 0.00094 0.00000 -0.02467 -0.02484 5.14367 R11 4.98546 0.00047 0.00000 0.04982 0.05021 5.03567 R12 2.61231 -0.00016 0.00000 0.02038 0.02055 2.63286 R13 2.08357 -0.00053 0.00000 -0.00042 -0.00034 2.08323 R14 4.13015 0.00234 0.00000 -0.05870 -0.05890 4.07125 R15 5.36034 0.00137 0.00000 -0.02244 -0.02271 5.33763 R16 4.49851 0.00135 0.00000 0.03127 0.03119 4.52970 R17 2.66113 0.00043 0.00000 -0.02146 -0.02115 2.63998 R18 2.08020 -0.00001 0.00000 -0.00028 -0.00028 2.07992 R19 5.09811 0.00149 0.00000 0.01155 0.01171 5.10982 R20 2.61119 -0.00008 0.00000 0.02088 0.02109 2.63228 R21 2.08025 -0.00001 0.00000 -0.00031 -0.00031 2.07994 R22 5.11011 0.00155 0.00000 0.00468 0.00485 5.11496 R23 2.08328 -0.00051 0.00000 -0.00027 -0.00018 2.08310 R24 4.15740 0.00248 0.00000 -0.07614 -0.07646 4.08093 R25 4.51210 0.00143 0.00000 0.02313 0.02305 4.53515 R26 5.14784 0.00030 0.00000 -0.01160 -0.01176 5.13608 R27 5.14044 0.00030 0.00000 -0.00593 -0.00607 5.13437 R28 4.87079 0.00138 0.00000 -0.04589 -0.04603 4.82476 R29 4.89763 0.00144 0.00000 -0.06566 -0.06586 4.83177 R30 2.81572 -0.00012 0.00000 -0.00213 -0.00203 2.81368 R31 2.30591 -0.00003 0.00000 0.00071 0.00071 2.30663 R32 2.66363 -0.00025 0.00000 -0.00088 -0.00107 2.66257 R33 2.63961 -0.00063 0.00000 0.02209 0.02196 2.66158 R34 2.06372 -0.00050 0.00000 0.00114 0.00156 2.06528 R35 2.81735 -0.00043 0.00000 -0.00312 -0.00290 2.81446 R36 2.06450 -0.00046 0.00000 0.00074 0.00119 2.06569 R37 2.30588 -0.00002 0.00000 0.00073 0.00073 2.30660 R38 2.66276 -0.00008 0.00000 -0.00036 -0.00058 2.66218 A1 1.98581 0.00017 0.00000 -0.00439 -0.00454 1.98127 A2 1.91877 -0.00008 0.00000 0.00033 0.00041 1.91918 A3 1.90287 -0.00010 0.00000 0.00092 0.00074 1.90361 A4 1.54490 -0.00009 0.00000 0.00378 0.00378 1.54869 A5 1.79590 -0.00013 0.00000 -0.00420 -0.00446 1.79145 A6 1.92378 0.00014 0.00000 -0.00207 -0.00202 1.92176 A7 1.87162 -0.00034 0.00000 0.00375 0.00382 1.87544 A8 1.85577 0.00022 0.00000 0.00201 0.00214 1.85791 A9 0.96497 -0.00010 0.00000 0.00395 0.00431 0.96928 A10 2.77174 0.00025 0.00000 -0.01144 -0.01147 2.76026 A11 2.57372 0.00023 0.00000 0.00439 0.00486 2.57859 A12 1.98566 0.00018 0.00000 -0.00421 -0.00435 1.98131 A13 1.91878 -0.00009 0.00000 0.00022 0.00031 1.91908 A14 1.90290 -0.00010 0.00000 0.00089 0.00079 1.90369 A15 1.55075 -0.00007 0.00000 0.00007 0.00006 1.55081 A16 1.80234 -0.00012 0.00000 -0.00798 -0.00818 1.79415 A17 1.92341 0.00010 0.00000 -0.00188 -0.00185 1.92156 A18 1.87177 -0.00031 0.00000 0.00373 0.00378 1.87555 A19 1.85615 0.00021 0.00000 0.00177 0.00185 1.85799 A20 0.96578 -0.00011 0.00000 0.00386 0.00417 0.96996 A21 2.76469 0.00024 0.00000 -0.00702 -0.00706 2.75762 A22 2.56796 0.00021 0.00000 0.00781 0.00817 2.57613 A23 2.10442 -0.00001 0.00000 -0.01178 -0.01220 2.09222 A24 2.02620 0.00019 0.00000 0.00290 0.00261 2.02881 A25 2.18808 -0.00064 0.00000 0.01111 0.01117 2.19925 A26 2.09835 0.00012 0.00000 -0.00481 -0.00496 2.09338 A27 1.34578 0.00001 0.00000 0.02464 0.02471 1.37049 A28 2.14162 -0.00048 0.00000 0.02229 0.02205 2.16367 A29 1.49395 -0.00019 0.00000 0.00021 0.00029 1.49424 A30 1.41458 -0.00007 0.00000 0.00827 0.00842 1.42300 A31 0.87768 -0.00046 0.00000 -0.00077 -0.00101 0.87667 A32 2.06656 0.00014 0.00000 -0.00377 -0.00400 2.06256 A33 2.11251 -0.00019 0.00000 -0.00577 -0.00520 2.10731 A34 2.09004 0.00007 0.00000 0.01058 0.01023 2.10027 A35 1.57183 -0.00009 0.00000 0.00221 0.00216 1.57399 A36 2.04899 -0.00015 0.00000 0.02390 0.02367 2.07266 A37 2.06698 0.00013 0.00000 -0.00413 -0.00434 2.06264 A38 2.08978 0.00005 0.00000 0.01073 0.01029 2.10007 A39 1.56555 -0.00012 0.00000 0.00633 0.00628 1.57183 A40 2.11257 -0.00014 0.00000 -0.00571 -0.00506 2.10751 A41 2.05099 -0.00013 0.00000 0.02299 0.02270 2.07369 A42 2.10600 0.00004 0.00000 -0.01253 -0.01305 2.09295 A43 2.02682 0.00022 0.00000 0.00279 0.00235 2.02917 A44 2.09931 0.00007 0.00000 -0.00512 -0.00525 2.09405 A45 2.13470 -0.00055 0.00000 0.02726 0.02699 2.16168 A46 1.41758 -0.00009 0.00000 0.00551 0.00568 1.42327 A47 2.35338 0.00003 0.00000 -0.00111 -0.00121 2.35216 A48 1.90005 -0.00007 0.00000 0.00264 0.00283 1.90288 A49 2.02966 0.00004 0.00000 -0.00146 -0.00156 2.02810 A50 0.95210 -0.00031 0.00000 0.00345 0.00330 0.95540 A51 0.85258 -0.00030 0.00000 0.00950 0.00952 0.86210 A52 2.30114 -0.00014 0.00000 0.01805 0.01800 2.31914 A53 1.59294 0.00008 0.00000 -0.00111 -0.00109 1.59185 A54 1.34536 -0.00033 0.00000 0.00588 0.00570 1.35106 A55 0.83877 -0.00036 0.00000 0.00753 0.00749 0.84626 A56 1.40943 0.00017 0.00000 0.01497 0.01500 1.42443 A57 1.57152 0.00010 0.00000 -0.00376 -0.00369 1.56783 A58 2.03271 -0.00048 0.00000 0.05083 0.05109 2.08380 A59 0.88114 -0.00017 0.00000 0.00551 0.00552 0.88666 A60 1.73094 0.00003 0.00000 0.01415 0.01409 1.74503 A61 1.87647 0.00000 0.00000 0.00085 0.00078 1.87725 A62 0.97437 -0.00021 0.00000 0.00958 0.00953 0.98390 A63 2.53256 -0.00015 0.00000 0.01669 0.01654 2.54910 A64 1.73563 0.00006 0.00000 -0.00141 -0.00135 1.73428 A65 0.88494 -0.00012 0.00000 0.03213 0.03267 0.91761 A66 1.55947 0.00007 0.00000 0.00756 0.00751 1.56698 A67 2.31142 -0.00023 0.00000 0.00686 0.00691 2.31833 A68 1.24783 -0.00015 0.00000 0.04443 0.04472 1.29255 A69 1.87151 0.00004 0.00000 -0.00378 -0.00389 1.86762 A70 2.10997 -0.00006 0.00000 -0.00610 -0.00761 2.10236 A71 2.22048 0.00014 0.00000 -0.01838 -0.01928 2.20119 A72 0.95426 -0.00031 0.00000 0.00208 0.00192 0.95618 A73 0.85579 -0.00028 0.00000 0.00717 0.00718 0.86297 A74 1.59458 0.00007 0.00000 -0.00274 -0.00274 1.59184 A75 2.30349 -0.00030 0.00000 0.01687 0.01684 2.32032 A76 0.88375 -0.00014 0.00000 0.00369 0.00369 0.88744 A77 1.87982 0.00002 0.00000 -0.00115 -0.00121 1.87862 A78 1.34871 -0.00033 0.00000 0.00368 0.00352 1.35222 A79 0.84213 -0.00036 0.00000 0.00523 0.00518 0.84731 A80 1.57429 0.00011 0.00000 -0.00478 -0.00475 1.56954 A81 1.40928 0.00003 0.00000 0.01485 0.01491 1.42419 A82 2.03940 -0.00049 0.00000 0.04633 0.04652 2.08592 A83 0.97829 -0.00019 0.00000 0.00687 0.00683 0.98512 A84 1.73485 0.00005 0.00000 -0.00200 -0.00196 1.73289 A85 2.53689 -0.00029 0.00000 0.01486 0.01478 2.55167 A86 0.88985 -0.00011 0.00000 0.02978 0.03027 0.92012 A87 2.31749 -0.00021 0.00000 0.00286 0.00287 2.32036 A88 1.55978 -0.00010 0.00000 0.00843 0.00843 1.56821 A89 1.25085 -0.00014 0.00000 0.04189 0.04214 1.29299 A90 1.87048 0.00012 0.00000 -0.00321 -0.00331 1.86717 A91 2.21862 0.00014 0.00000 -0.01761 -0.01827 2.20035 A92 2.10833 -0.00007 0.00000 -0.00539 -0.00669 2.10163 A93 1.84040 -0.00031 0.00000 0.00665 0.00666 1.84706 A94 2.06610 0.00013 0.00000 0.00284 0.00280 2.06890 A95 2.35253 0.00002 0.00000 -0.00061 -0.00072 2.35181 A96 1.90019 -0.00003 0.00000 0.00259 0.00273 1.90292 A97 2.03038 0.00001 0.00000 -0.00191 -0.00196 2.02841 A98 1.88254 -0.00006 0.00000 0.00174 0.00158 1.88412 D1 -0.00270 -0.00005 0.00000 0.00183 0.00183 -0.00087 D2 -2.16932 -0.00025 0.00000 0.00723 0.00722 -2.16210 D3 2.08541 -0.00039 0.00000 0.00447 0.00437 2.08978 D4 -0.84052 -0.00057 0.00000 0.01581 0.01578 -0.82474 D5 -1.16433 -0.00040 0.00000 0.00912 0.00936 -1.15498 D6 2.16451 0.00019 0.00000 -0.00388 -0.00383 2.16067 D7 -0.00210 -0.00001 0.00000 0.00153 0.00155 -0.00056 D8 -2.03056 -0.00015 0.00000 -0.00124 -0.00130 -2.03186 D9 1.32669 -0.00033 0.00000 0.01010 0.01012 1.33681 D10 1.00288 -0.00016 0.00000 0.00342 0.00369 1.00657 D11 -2.09070 0.00035 0.00000 -0.00074 -0.00060 -2.09130 D12 2.02587 0.00015 0.00000 0.00466 0.00479 2.03066 D13 -0.00259 0.00000 0.00000 0.00190 0.00194 -0.00065 D14 -2.92852 -0.00017 0.00000 0.01324 0.01336 -2.91516 D15 3.03085 0.00000 0.00000 0.00655 0.00693 3.03778 D16 0.83911 0.00052 0.00000 -0.01445 -0.01443 0.82468 D17 -1.32750 0.00032 0.00000 -0.00905 -0.00905 -1.33655 D18 2.92723 0.00018 0.00000 -0.01182 -0.01190 2.91532 D19 0.00129 0.00000 0.00000 -0.00048 -0.00048 0.00081 D20 -0.32252 0.00017 0.00000 -0.00716 -0.00691 -0.32943 D21 1.16221 0.00034 0.00000 -0.00690 -0.00716 1.15505 D22 -1.00440 0.00013 0.00000 -0.00149 -0.00178 -1.00618 D23 -3.03286 -0.00001 0.00000 -0.00426 -0.00463 -3.03749 D24 0.32439 -0.00019 0.00000 0.00708 0.00679 0.33118 D25 0.00058 -0.00002 0.00000 0.00040 0.00036 0.00094 D26 -0.52304 0.00071 0.00000 -0.04203 -0.04175 -0.56479 D27 2.95547 -0.00036 0.00000 0.00617 0.00630 2.96177 D28 -2.68755 0.00059 0.00000 -0.03760 -0.03738 -2.72493 D29 0.79096 -0.00048 0.00000 0.01060 0.01067 0.80163 D30 1.58258 0.00045 0.00000 -0.04099 -0.04099 1.54159 D31 -1.22210 -0.00062 0.00000 0.00720 0.00706 -1.21504 D32 -1.55845 -0.00004 0.00000 0.00467 0.00461 -1.55384 D33 -2.64285 0.00015 0.00000 -0.00028 -0.00034 -2.64319 D34 -2.00408 -0.00007 0.00000 -0.00046 -0.00037 -2.00444 D35 -0.00253 0.00001 0.00000 0.00097 0.00097 -0.00157 D36 1.00110 0.00003 0.00000 -0.01766 -0.01760 0.98351 D37 -0.08330 0.00023 0.00000 -0.02262 -0.02254 -0.10584 D38 0.55547 0.00001 0.00000 -0.02280 -0.02257 0.53290 D39 2.55702 0.00008 0.00000 -0.02137 -0.02124 2.53578 D40 0.52825 -0.00063 0.00000 0.03838 0.03814 0.56639 D41 -2.96033 0.00034 0.00000 -0.00465 -0.00475 -2.96508 D42 -1.14428 -0.00021 0.00000 0.00570 0.00564 -1.13864 D43 2.69236 -0.00053 0.00000 0.03409 0.03391 2.72627 D44 -0.79622 0.00044 0.00000 -0.00895 -0.00898 -0.80520 D45 1.01983 -0.00011 0.00000 0.00141 0.00141 1.02124 D46 -1.57743 -0.00040 0.00000 0.03728 0.03723 -1.54019 D47 1.21718 0.00057 0.00000 -0.00575 -0.00566 1.21152 D48 3.03324 0.00002 0.00000 0.00461 0.00473 3.03797 D49 1.55568 0.00008 0.00000 -0.00288 -0.00284 1.55284 D50 2.64226 -0.00013 0.00000 0.00055 0.00058 2.64284 D51 -0.00254 0.00001 0.00000 0.00097 0.00097 -0.00157 D52 2.00021 0.00012 0.00000 0.00112 0.00098 2.00119 D53 -1.00396 -0.00004 0.00000 0.01931 0.01927 -0.98469 D54 0.08262 -0.00024 0.00000 0.02274 0.02269 0.10531 D55 -2.56218 -0.00010 0.00000 0.02316 0.02308 -2.53910 D56 -0.55943 0.00001 0.00000 0.02330 0.02309 -0.53634 D57 -0.55173 0.00070 0.00000 -0.04065 -0.04039 -0.59212 D58 2.76979 0.00053 0.00000 -0.04832 -0.04803 2.72176 D59 2.95113 -0.00032 0.00000 0.00272 0.00268 2.95381 D60 -0.01054 -0.00049 0.00000 -0.00495 -0.00496 -0.01550 D61 1.60677 -0.00005 0.00000 -0.01534 -0.01525 1.59152 D62 -1.35490 -0.00022 0.00000 -0.02301 -0.02289 -1.37779 D63 1.21950 0.00002 0.00000 -0.02056 -0.02069 1.19881 D64 -1.74217 -0.00015 0.00000 -0.02823 -0.02833 -1.77050 D65 -2.49137 -0.00002 0.00000 0.00091 0.00104 -2.49034 D66 1.48366 0.00015 0.00000 -0.00533 -0.00519 1.47847 D67 1.72329 0.00006 0.00000 -0.00280 -0.00277 1.72051 D68 -0.58486 0.00024 0.00000 -0.00905 -0.00900 -0.59387 D69 -0.41272 -0.00012 0.00000 0.00815 0.00810 -0.40462 D70 -2.72087 0.00005 0.00000 0.00190 0.00187 -2.71899 D71 -1.84417 -0.00017 0.00000 -0.00241 -0.00258 -1.84675 D72 2.13087 0.00001 0.00000 -0.00865 -0.00881 2.12206 D73 -2.00358 0.00021 0.00000 -0.00730 -0.00739 -2.01098 D74 0.00242 0.00002 0.00000 -0.00153 -0.00154 0.00088 D75 -2.96296 -0.00016 0.00000 -0.00656 -0.00668 -2.96964 D76 -0.83472 -0.00037 0.00000 0.02911 0.02901 -0.80570 D77 2.96647 0.00016 0.00000 0.00433 0.00444 2.97091 D78 0.00110 -0.00001 0.00000 -0.00071 -0.00071 0.00039 D79 2.12934 -0.00023 0.00000 0.03496 0.03499 2.16432 D80 0.83634 0.00038 0.00000 -0.02980 -0.02971 0.80663 D81 -2.12904 0.00021 0.00000 -0.03483 -0.03485 -2.16389 D82 -0.00080 -0.00001 0.00000 0.00083 0.00084 0.00004 D83 -1.59593 0.00000 0.00000 -0.00162 -0.00159 -1.59753 D84 -1.73668 -0.00002 0.00000 -0.00054 -0.00056 -1.73724 D85 -2.70605 0.00005 0.00000 -0.00839 -0.00846 -2.71451 D86 0.00154 0.00002 0.00000 -0.00163 -0.00163 -0.00008 D87 1.87551 0.00012 0.00000 -0.00478 -0.00491 1.87059 D88 -2.31447 0.00001 0.00000 0.00123 0.00144 -2.31303 D89 2.52273 0.00002 0.00000 -0.02388 -0.02399 2.49874 D90 2.38199 0.00001 0.00000 -0.02279 -0.02296 2.35903 D91 1.41262 0.00008 0.00000 -0.03065 -0.03086 1.38176 D92 -2.16298 0.00004 0.00000 -0.02388 -0.02403 -2.18700 D93 -0.28901 0.00015 0.00000 -0.02703 -0.02731 -0.31632 D94 1.80419 0.00003 0.00000 -0.02103 -0.02096 1.78324 D95 0.54689 -0.00072 0.00000 0.04391 0.04362 0.59052 D96 -2.94554 0.00042 0.00000 -0.00485 -0.00484 -2.95038 D97 -1.21388 -0.00004 0.00000 0.01787 0.01798 -1.19590 D98 -2.77331 -0.00052 0.00000 0.05075 0.05041 -2.72290 D99 0.01744 0.00062 0.00000 0.00198 0.00194 0.01938 D100 1.74910 0.00016 0.00000 0.02470 0.02477 1.77386 D101 1.59901 0.00005 0.00000 -0.00037 -0.00041 1.59859 D102 1.74133 0.00006 0.00000 -0.00242 -0.00239 1.73894 D103 2.70723 -0.00004 0.00000 0.00796 0.00802 2.71525 D104 -1.87393 0.00000 0.00000 0.00233 0.00246 -1.87147 D105 0.00154 0.00002 0.00000 -0.00162 -0.00162 -0.00008 D106 2.31481 0.00003 0.00000 -0.00308 -0.00329 2.31152 D107 -2.52318 -0.00001 0.00000 0.02410 0.02422 -2.49896 D108 -2.38087 0.00000 0.00000 0.02205 0.02225 -2.35862 D109 -1.41496 -0.00010 0.00000 0.03243 0.03265 -1.38231 D110 0.28706 -0.00006 0.00000 0.02680 0.02709 0.31416 D111 2.16253 -0.00005 0.00000 0.02285 0.02301 2.18554 D112 -1.80738 -0.00003 0.00000 0.02138 0.02135 -1.78604 D113 2.00331 -0.00020 0.00000 0.00869 0.00885 2.01216 D114 -1.27489 0.00011 0.00000 0.00737 0.00725 -1.26763 D115 -1.63860 0.00018 0.00000 0.00327 0.00328 -1.63532 D116 -1.21066 0.00006 0.00000 0.00725 0.00709 -1.20358 D117 -0.74842 -0.00002 0.00000 0.02304 0.02335 -0.72507 D118 -0.80928 -0.00018 0.00000 0.01138 0.01137 -0.79791 D119 3.12352 0.00003 0.00000 0.00181 0.00179 3.12532 D120 0.37534 -0.00029 0.00000 0.07086 0.07088 0.44622 D121 1.88294 0.00004 0.00000 0.00128 0.00120 1.88414 D122 1.51922 0.00012 0.00000 -0.00282 -0.00277 1.51645 D123 1.94716 -0.00001 0.00000 0.00115 0.00103 1.94819 D124 2.40940 -0.00008 0.00000 0.01695 0.01730 2.42670 D125 2.34854 -0.00024 0.00000 0.00529 0.00531 2.35386 D126 -0.00184 -0.00003 0.00000 -0.00428 -0.00426 -0.00610 D127 -2.75002 -0.00036 0.00000 0.06477 0.06482 -2.68519 D128 0.00465 -0.00010 0.00000 0.00553 0.00555 0.01020 D129 -3.12410 -0.00015 0.00000 0.00072 0.00076 -3.12334 D130 0.00141 0.00000 0.00000 -0.00053 -0.00053 0.00088 D131 -0.50602 0.00012 0.00000 -0.00289 -0.00292 -0.50894 D132 -0.95275 0.00030 0.00000 -0.00251 -0.00237 -0.95512 D133 0.39348 -0.00001 0.00000 0.00048 0.00047 0.39394 D134 -0.51108 0.00010 0.00000 -0.00596 -0.00596 -0.51703 D135 -2.35551 0.00025 0.00000 -0.01674 -0.01668 -2.37219 D136 1.22339 -0.00019 0.00000 0.04683 0.04656 1.26994 D137 0.95335 -0.00031 0.00000 0.00284 0.00269 0.95604 D138 0.44592 -0.00019 0.00000 0.00047 0.00030 0.44622 D139 -0.00080 -0.00001 0.00000 0.00085 0.00085 0.00004 D140 1.34542 -0.00032 0.00000 0.00385 0.00368 1.34910 D141 0.44087 -0.00021 0.00000 -0.00259 -0.00274 0.43813 D142 -1.40357 -0.00006 0.00000 -0.01337 -0.01346 -1.41703 D143 2.17533 -0.00050 0.00000 0.05019 0.04978 2.22511 D144 0.50812 -0.00016 0.00000 0.00283 0.00288 0.51100 D145 0.00069 -0.00003 0.00000 0.00046 0.00049 0.00118 D146 -0.44604 0.00015 0.00000 0.00084 0.00104 -0.44500 D147 0.90019 -0.00017 0.00000 0.00384 0.00388 0.90406 D148 -0.00436 -0.00006 0.00000 -0.00260 -0.00255 -0.00691 D149 -1.84880 0.00009 0.00000 -0.01338 -0.01327 -1.86207 D150 1.73010 -0.00034 0.00000 0.05018 0.04997 1.78007 D151 -0.38898 0.00000 0.00000 -0.00253 -0.00252 -0.39150 D152 -0.89641 0.00013 0.00000 -0.00490 -0.00490 -0.90131 D153 -1.34314 0.00031 0.00000 -0.00452 -0.00436 -1.34749 D154 0.00309 -0.00001 0.00000 -0.00152 -0.00152 0.00157 D155 -0.90147 0.00011 0.00000 -0.00796 -0.00794 -0.90941 D156 -2.74590 0.00025 0.00000 -0.01875 -0.01866 -2.76456 D157 0.83300 -0.00018 0.00000 0.04482 0.04457 0.87757 D158 0.51380 -0.00012 0.00000 0.00638 0.00639 0.52020 D159 0.00637 0.00001 0.00000 0.00402 0.00401 0.01038 D160 -0.44035 0.00019 0.00000 0.00440 0.00455 -0.43580 D161 0.90587 -0.00013 0.00000 0.00739 0.00739 0.91326 D162 0.00132 -0.00002 0.00000 0.00096 0.00097 0.00229 D163 -1.84312 0.00013 0.00000 -0.00983 -0.00975 -1.85287 D164 1.73578 -0.00030 0.00000 0.05374 0.05348 1.78926 D165 2.35535 -0.00011 0.00000 0.01755 0.01745 2.37280 D166 1.84792 0.00001 0.00000 0.01518 0.01506 1.86299 D167 1.40120 0.00020 0.00000 0.01556 0.01561 1.41681 D168 2.74742 -0.00012 0.00000 0.01856 0.01845 2.76587 D169 1.84287 -0.00001 0.00000 0.01212 0.01202 1.85489 D170 -0.00157 0.00014 0.00000 0.00134 0.00131 -0.00027 D171 -2.70586 -0.00029 0.00000 0.06490 0.06454 -2.64132 D172 -1.21212 0.00018 0.00000 -0.05324 -0.05293 -1.26504 D173 -1.71955 0.00030 0.00000 -0.05560 -0.05531 -1.77486 D174 -2.16627 0.00049 0.00000 -0.05522 -0.05477 -2.22104 D175 -0.82005 0.00017 0.00000 -0.05222 -0.05193 -0.87198 D176 -1.72460 0.00028 0.00000 -0.05866 -0.05835 -1.78295 D177 2.71415 0.00043 0.00000 -0.06945 -0.06907 2.64508 D178 0.00986 0.00000 0.00000 -0.00588 -0.00584 0.00402 D179 1.27407 -0.00012 0.00000 -0.00616 -0.00601 1.26806 D180 -1.88308 -0.00026 0.00000 -0.00101 -0.00085 -1.88393 D181 1.63751 -0.00016 0.00000 -0.00333 -0.00333 1.63418 D182 -1.51964 -0.00031 0.00000 0.00182 0.00183 -1.51781 D183 0.74611 0.00011 0.00000 -0.02067 -0.02087 0.72524 D184 -2.41104 -0.00003 0.00000 -0.01552 -0.01572 -2.42675 D185 0.80483 0.00018 0.00000 -0.00889 -0.00885 0.79598 D186 -2.35231 0.00003 0.00000 -0.00374 -0.00370 -2.35601 D187 -3.12154 -0.00006 0.00000 -0.00313 -0.00310 -3.12464 D188 0.00449 -0.00020 0.00000 0.00202 0.00205 0.00655 D189 -0.38400 0.00040 0.00000 -0.06559 -0.06559 -0.44959 D190 2.74204 0.00025 0.00000 -0.06044 -0.06044 2.68160 D191 -0.93879 -0.00026 0.00000 0.01049 0.01043 -0.92836 D192 -0.00562 0.00018 0.00000 -0.00471 -0.00474 -0.01036 D193 3.12365 0.00007 0.00000 -0.00063 -0.00066 3.12299 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.080243 0.001800 NO RMS Displacement 0.011132 0.001200 NO Predicted change in Energy= 7.120566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403873 -0.756887 -0.503053 2 6 0 2.399700 0.766158 -0.504146 3 6 0 1.293607 1.358596 0.300600 4 6 0 0.834333 0.700361 1.439430 5 6 0 0.838131 -0.696649 1.440519 6 6 0 1.301868 -1.354091 0.303415 7 1 0 2.362675 -1.140930 -1.556912 8 1 0 2.356987 1.148357 -1.558637 9 1 0 1.141093 2.445174 0.193969 10 1 0 0.331121 1.255533 2.245648 11 1 0 0.337565 -1.253115 2.247507 12 1 0 1.152809 -2.441029 0.196293 13 1 0 3.370022 1.137114 -0.069464 14 1 0 3.376553 -1.121822 -0.068445 15 6 0 -1.461744 -1.143046 -0.256246 16 6 0 -0.267675 -0.704371 -1.030001 17 6 0 -0.270497 0.704071 -1.028559 18 6 0 -1.467007 1.135852 -0.253911 19 1 0 0.156596 -1.346953 -1.805570 20 1 0 0.148414 1.349319 -1.805137 21 8 0 -1.954520 2.214495 0.043967 22 8 0 -1.944446 -2.224315 0.039987 23 8 0 -2.155208 -0.005535 0.202414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523051 0.000000 3 C 2.520678 1.490651 0.000000 4 C 2.891413 2.496436 1.393249 0.000000 5 C 2.496527 2.891371 2.393932 1.397016 0.000000 6 C 1.490455 2.520485 2.712701 2.393720 1.392942 7 H 1.122410 2.178685 3.292550 3.834612 3.392081 8 H 2.178626 1.122431 2.152147 3.392283 3.834828 9 H 3.511929 2.211459 1.102398 2.165559 3.393630 10 H 3.987668 3.475612 2.172606 1.100648 2.171706 11 H 3.475838 3.987663 3.394923 2.171597 1.100659 12 H 2.211465 3.511609 3.803663 3.393397 2.165636 13 H 2.169950 1.126091 2.120731 2.982823 3.471773 14 H 1.126130 2.169918 3.259959 3.472308 2.983510 15 C 3.892689 4.314773 3.763012 3.397858 2.892699 16 C 2.723527 3.090933 2.909284 3.047258 2.706720 17 C 3.092379 2.721914 2.154411 2.704003 3.047526 18 C 4.316045 3.892392 2.824551 2.890194 3.397472 19 H 2.663641 3.345215 3.612305 3.896261 3.380012 20 H 3.349421 2.664760 2.397015 3.379179 3.898202 21 O 5.303200 4.621401 3.368791 3.466644 4.268960 22 O 4.621267 5.301944 4.836338 4.270103 3.469580 23 O 4.674123 4.673534 3.710097 3.311472 3.312192 6 7 8 9 10 6 C 0.000000 7 H 2.152107 0.000000 8 H 3.292834 2.289294 0.000000 9 H 3.804239 4.173486 2.496349 0.000000 10 H 3.394814 4.932516 4.311404 2.506130 0.000000 11 H 2.172457 4.311294 4.932734 4.305811 2.508657 12 H 1.102328 2.495548 4.172950 4.886217 4.305763 13 H 3.259203 2.901160 1.801111 2.597795 3.822131 14 H 2.120506 1.801068 2.900672 4.217772 4.503499 15 C 2.827598 4.039544 4.639985 4.455646 3.902182 16 C 2.159537 2.717897 3.255904 3.660923 3.863891 17 C 2.912476 3.258340 2.716992 2.553155 3.374387 18 C 3.765249 4.641984 4.040470 2.952475 3.081458 19 H 2.399899 2.229588 3.336057 4.398593 4.818274 20 H 3.617302 3.341543 2.231355 2.486511 4.055989 21 O 4.837994 5.697356 4.721661 3.107818 3.315293 22 O 3.371236 4.719650 5.694984 5.598963 4.706643 23 O 3.712166 4.979520 4.979224 4.107510 3.456433 11 12 13 14 15 11 H 0.000000 12 H 2.506639 0.000000 13 H 4.503037 4.217791 0.000000 14 H 3.823129 2.599121 2.258945 0.000000 15 C 3.085192 2.953885 5.346025 4.841987 0.000000 16 C 3.377794 2.556864 4.188859 3.791999 1.488937 17 C 3.864314 3.663020 3.789560 4.190069 2.329674 18 C 3.901376 4.456478 4.840545 5.347108 2.278906 19 H 4.058201 2.489357 4.417099 3.665571 2.249668 20 H 4.819996 4.402416 3.665563 4.420805 3.347171 21 O 4.704632 5.599339 5.433633 6.289991 3.406764 22 O 3.320234 3.108759 6.289257 5.435097 1.220614 23 O 3.457279 4.107876 5.648692 5.649764 1.408969 16 17 18 19 20 16 C 0.000000 17 C 1.408445 0.000000 18 C 2.329620 1.489346 0.000000 19 H 1.092898 2.234470 3.347843 0.000000 20 H 2.234190 1.093117 2.249768 2.696284 0.000000 21 O 3.538167 2.503523 1.220603 4.534480 2.930878 22 O 2.503331 3.538268 3.406618 2.930908 4.533807 23 O 2.360084 2.360290 1.408764 3.343028 3.342538 21 22 23 21 O 0.000000 22 O 4.438824 0.000000 23 O 2.234707 2.234679 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 -2.400041 0.761252 -0.515212 2 6 0 -2.398667 -0.761797 -0.517093 3 6 0 -1.298758 -1.356697 0.294285 4 6 0 -0.845454 -0.699905 1.436337 5 6 0 -0.846686 0.697109 1.438149 6 6 0 -1.302040 1.356000 0.298498 7 1 0 -2.351500 1.145769 -1.568585 8 1 0 -2.350018 -1.143523 -1.571498 9 1 0 -1.147577 -2.443497 0.188036 10 1 0 -0.348353 -1.256426 2.245412 11 1 0 -0.350189 1.252228 2.248571 12 1 0 -1.150308 2.442716 0.192899 13 1 0 -3.372389 -1.131190 -0.088729 14 1 0 -3.374766 1.127753 -0.086543 15 6 0 1.464649 1.140149 -0.243860 16 6 0 0.274671 0.704082 -1.025354 17 6 0 0.274890 -0.704363 -1.024647 18 6 0 1.465700 -1.138756 -0.242710 19 1 0 -0.143522 1.347852 -1.803236 20 1 0 -0.140309 -1.348430 -1.804193 21 8 0 1.949340 -2.218452 0.057655 22 8 0 1.947465 2.220371 0.055984 23 8 0 2.153114 0.001120 0.218549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580074 0.8594309 0.6518480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7577570541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515098509708E-01 A.U. after 14 cycles Convg = 0.6176D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=2.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.82D-03 Max=8.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.30D-05 Max=1.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.69D-06 Max=2.61D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.77D-07 Max=2.49D-06 LinEq1: Iter= 9 NonCon= 13 RMS=6.15D-08 Max=7.53D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.87D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=6.68D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000350791 0.000070155 0.000116405 2 6 0.000303230 -0.000033099 0.000067430 3 6 -0.000238837 0.000403935 -0.001373170 4 6 -0.000496391 -0.001209111 0.000877114 5 6 -0.000514577 0.001240754 0.000919828 6 6 -0.000464017 -0.000396247 -0.001614782 7 1 -0.000004080 0.000002469 0.000023777 8 1 0.000000662 -0.000007809 0.000034002 9 1 0.000072230 0.000092303 0.000062067 10 1 0.000127370 0.000019646 0.000050944 11 1 0.000127490 -0.000028298 0.000042676 12 1 0.000105622 -0.000108340 0.000103186 13 1 0.000024105 -0.000003102 -0.000036142 14 1 0.000023967 -0.000000302 -0.000043912 15 6 -0.000238633 -0.000188292 0.000012781 16 6 0.000649952 -0.001630910 0.000592007 17 6 0.000488874 0.001626651 0.000411522 18 6 -0.000234265 0.000177717 -0.000042679 19 1 -0.000049525 -0.000006431 -0.000153802 20 1 -0.000060652 -0.000020115 -0.000114555 21 8 0.000035846 -0.000003952 0.000024119 22 8 0.000032817 0.000004263 0.000014126 23 8 -0.000041980 -0.000001888 0.000027057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630910 RMS 0.000500220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000990309 RMS 0.000117017 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02918 0.00035 0.00128 0.00266 0.00322 Eigenvalues --- 0.00383 0.00492 0.00536 0.00696 0.00745 Eigenvalues --- 0.00781 0.00959 0.01038 0.01062 0.01132 Eigenvalues --- 0.01234 0.01451 0.01552 0.01586 0.01671 Eigenvalues --- 0.01687 0.02082 0.02103 0.02212 0.02339 Eigenvalues --- 0.02921 0.03093 0.03470 0.04154 0.04212 Eigenvalues --- 0.04481 0.04657 0.05623 0.06367 0.06768 Eigenvalues --- 0.07361 0.08059 0.08806 0.11895 0.16069 Eigenvalues --- 0.16539 0.17772 0.21915 0.22167 0.24742 Eigenvalues --- 0.25502 0.25872 0.27481 0.27623 0.29623 Eigenvalues --- 0.31943 0.32909 0.33451 0.33873 0.34699 Eigenvalues --- 0.35574 0.37043 0.38736 0.39648 0.49309 Eigenvalues --- 0.63292 1.16867 1.17861 Eigenvectors required to have negative eigenvalues: R24 R14 R29 R28 R15 1 0.33877 0.30980 0.21855 0.20181 0.17999 R25 R16 D95 R5 R22 1 0.15779 0.13680 -0.13067 0.12905 0.12757 RFO step: Lambda0=2.961054181D-05 Lambda=-1.96386336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133439 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87815 0.00025 0.00000 -0.00016 -0.00016 2.87799 R2 2.81655 0.00013 0.00000 0.00015 0.00014 2.81670 R3 2.12105 -0.00005 0.00000 0.00004 0.00004 2.12108 R4 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R5 5.14672 0.00002 0.00000 0.00799 0.00799 5.15471 R6 5.03355 0.00009 0.00000 0.00404 0.00404 5.03760 R7 2.81692 0.00010 0.00000 -0.00023 -0.00024 2.81668 R8 2.12109 -0.00006 0.00000 0.00000 -0.00001 2.12108 R9 2.12800 0.00001 0.00000 0.00005 0.00005 2.12805 R10 5.14367 0.00002 0.00000 0.01110 0.01110 5.15477 R11 5.03567 0.00007 0.00000 0.00189 0.00190 5.03756 R12 2.63286 0.00079 0.00000 -0.00037 -0.00036 2.63250 R13 2.08323 0.00010 0.00000 -0.00007 -0.00007 2.08316 R14 4.07125 -0.00024 0.00000 0.01512 0.01512 4.08637 R15 5.33763 0.00000 0.00000 0.01211 0.01211 5.34974 R16 4.52970 -0.00014 0.00000 0.00441 0.00441 4.53412 R17 2.63998 -0.00054 0.00000 0.00041 0.00041 2.64039 R18 2.07992 -0.00001 0.00000 -0.00003 -0.00003 2.07989 R19 5.10982 0.00020 0.00000 0.00463 0.00463 5.11445 R20 2.63228 0.00086 0.00000 0.00023 0.00023 2.63251 R21 2.07994 -0.00001 0.00000 -0.00005 -0.00005 2.07989 R22 5.11496 0.00016 0.00000 -0.00062 -0.00062 5.11434 R23 2.08310 0.00008 0.00000 0.00007 0.00007 2.08317 R24 4.08093 -0.00031 0.00000 0.00515 0.00516 4.08609 R25 4.53515 -0.00021 0.00000 -0.00117 -0.00117 4.53399 R26 5.13608 0.00004 0.00000 0.00634 0.00634 5.14242 R27 5.13437 0.00004 0.00000 0.00795 0.00795 5.14232 R28 4.82476 -0.00009 0.00000 0.01444 0.01444 4.83920 R29 4.83177 -0.00010 0.00000 0.00725 0.00725 4.83903 R30 2.81368 0.00019 0.00000 0.00056 0.00056 2.81424 R31 2.30663 -0.00001 0.00000 -0.00008 -0.00008 2.30654 R32 2.66257 0.00031 0.00000 -0.00002 -0.00002 2.66255 R33 2.66158 0.00099 0.00000 0.00010 0.00010 2.66167 R34 2.06528 0.00016 0.00000 0.00006 0.00006 2.06534 R35 2.81446 0.00002 0.00000 -0.00024 -0.00024 2.81422 R36 2.06569 0.00010 0.00000 -0.00036 -0.00036 2.06533 R37 2.30660 -0.00001 0.00000 -0.00006 -0.00006 2.30654 R38 2.66218 0.00027 0.00000 0.00038 0.00038 2.66256 A1 1.98127 0.00006 0.00000 0.00071 0.00071 1.98199 A2 1.91918 0.00008 0.00000 -0.00029 -0.00029 1.91890 A3 1.90361 -0.00007 0.00000 0.00016 0.00016 1.90377 A4 1.54869 0.00008 0.00000 0.00113 0.00113 1.54982 A5 1.79145 0.00009 0.00000 0.00154 0.00154 1.79298 A6 1.92176 -0.00013 0.00000 -0.00046 -0.00046 1.92130 A7 1.87544 0.00007 0.00000 0.00002 0.00002 1.87546 A8 1.85791 -0.00001 0.00000 -0.00019 -0.00019 1.85771 A9 0.96928 -0.00002 0.00000 0.00040 0.00040 0.96968 A10 2.76026 -0.00002 0.00000 -0.00086 -0.00086 2.75940 A11 2.57859 -0.00002 0.00000 -0.00157 -0.00157 2.57702 A12 1.98131 0.00003 0.00000 0.00068 0.00068 1.98199 A13 1.91908 0.00005 0.00000 -0.00018 -0.00018 1.91890 A14 1.90369 -0.00005 0.00000 0.00008 0.00008 1.90377 A15 1.55081 0.00007 0.00000 -0.00100 -0.00100 1.54981 A16 1.79415 0.00007 0.00000 -0.00116 -0.00116 1.79299 A17 1.92156 -0.00007 0.00000 -0.00026 -0.00026 1.92130 A18 1.87555 0.00005 0.00000 -0.00009 -0.00009 1.87546 A19 1.85799 0.00000 0.00000 -0.00029 -0.00028 1.85771 A20 0.96996 -0.00001 0.00000 -0.00034 -0.00034 0.96962 A21 2.75762 -0.00003 0.00000 0.00184 0.00184 2.75946 A22 2.57613 -0.00002 0.00000 0.00086 0.00087 2.57700 A23 2.09222 -0.00009 0.00000 0.00082 0.00081 2.09303 A24 2.02881 0.00006 0.00000 0.00027 0.00027 2.02908 A25 2.19925 0.00007 0.00000 -0.00202 -0.00202 2.19723 A26 2.09338 0.00000 0.00000 0.00055 0.00055 2.09393 A27 1.37049 -0.00002 0.00000 -0.00271 -0.00271 1.36778 A28 2.16367 0.00001 0.00000 -0.00450 -0.00450 2.15917 A29 1.49424 0.00003 0.00000 0.00080 0.00080 1.49505 A30 1.42300 0.00003 0.00000 0.00120 0.00120 1.42421 A31 0.87667 0.00004 0.00000 -0.00152 -0.00152 0.87515 A32 2.06256 0.00006 0.00000 0.00070 0.00070 2.06326 A33 2.10731 0.00001 0.00000 -0.00015 -0.00015 2.10716 A34 2.10027 -0.00007 0.00000 -0.00014 -0.00014 2.10013 A35 1.57399 0.00014 0.00000 -0.00115 -0.00115 1.57284 A36 2.07266 0.00004 0.00000 -0.00043 -0.00043 2.07224 A37 2.06264 0.00008 0.00000 0.00062 0.00062 2.06325 A38 2.10007 -0.00007 0.00000 0.00006 0.00006 2.10013 A39 1.57183 0.00016 0.00000 0.00108 0.00108 1.57291 A40 2.10751 0.00000 0.00000 -0.00034 -0.00034 2.10716 A41 2.07369 0.00003 0.00000 -0.00148 -0.00148 2.07221 A42 2.09295 -0.00015 0.00000 0.00006 0.00006 2.09300 A43 2.02917 0.00012 0.00000 -0.00010 -0.00010 2.02907 A44 2.09405 -0.00001 0.00000 -0.00014 -0.00014 2.09391 A45 2.16168 0.00002 0.00000 -0.00244 -0.00244 2.15925 A46 1.42327 0.00006 0.00000 0.00098 0.00098 1.42424 A47 2.35216 0.00004 0.00000 -0.00014 -0.00014 2.35203 A48 1.90288 -0.00011 0.00000 -0.00016 -0.00016 1.90272 A49 2.02810 0.00007 0.00000 0.00029 0.00029 2.02839 A50 0.95540 0.00012 0.00000 -0.00067 -0.00067 0.95473 A51 0.86210 0.00008 0.00000 -0.00140 -0.00140 0.86070 A52 2.31914 0.00010 0.00000 -0.00052 -0.00052 2.31862 A53 1.59185 -0.00008 0.00000 -0.00005 -0.00005 1.59180 A54 1.35106 0.00012 0.00000 -0.00111 -0.00111 1.34995 A55 0.84626 0.00017 0.00000 -0.00048 -0.00048 0.84579 A56 1.42443 -0.00002 0.00000 -0.00028 -0.00028 1.42415 A57 1.56783 -0.00015 0.00000 0.00090 0.00090 1.56872 A58 2.08380 0.00018 0.00000 -0.00287 -0.00287 2.08093 A59 0.88666 -0.00002 0.00000 -0.00138 -0.00138 0.88528 A60 1.74503 0.00008 0.00000 0.00064 0.00064 1.74567 A61 1.87725 -0.00002 0.00000 0.00034 0.00034 1.87760 A62 0.98390 0.00004 0.00000 -0.00122 -0.00122 0.98268 A63 2.54910 0.00010 0.00000 0.00032 0.00032 2.54942 A64 1.73428 -0.00005 0.00000 -0.00102 -0.00102 1.73326 A65 0.91761 0.00003 0.00000 -0.00066 -0.00065 0.91696 A66 1.56698 0.00006 0.00000 0.00141 0.00141 1.56839 A67 2.31833 0.00000 0.00000 -0.00043 -0.00044 2.31790 A68 1.29255 0.00002 0.00000 -0.00278 -0.00278 1.28977 A69 1.86762 -0.00005 0.00000 -0.00015 -0.00015 1.86747 A70 2.10236 0.00005 0.00000 0.00092 0.00092 2.10328 A71 2.20119 -0.00003 0.00000 0.00049 0.00049 2.20168 A72 0.95618 0.00012 0.00000 -0.00147 -0.00147 0.95472 A73 0.86297 0.00006 0.00000 -0.00230 -0.00229 0.86068 A74 1.59184 -0.00007 0.00000 -0.00008 -0.00008 1.59176 A75 2.32032 0.00010 0.00000 -0.00172 -0.00172 2.31861 A76 0.88744 -0.00001 0.00000 -0.00217 -0.00217 0.88527 A77 1.87862 -0.00005 0.00000 -0.00106 -0.00106 1.87755 A78 1.35222 0.00011 0.00000 -0.00229 -0.00229 1.34994 A79 0.84731 0.00016 0.00000 -0.00155 -0.00155 0.84576 A80 1.56954 -0.00015 0.00000 -0.00083 -0.00083 1.56871 A81 1.42419 -0.00001 0.00000 -0.00006 -0.00006 1.42414 A82 2.08592 0.00017 0.00000 -0.00507 -0.00507 2.08085 A83 0.98512 0.00003 0.00000 -0.00245 -0.00245 0.98267 A84 1.73289 -0.00005 0.00000 0.00033 0.00033 1.73322 A85 2.55167 0.00009 0.00000 -0.00224 -0.00224 2.54943 A86 0.92012 0.00003 0.00000 -0.00320 -0.00320 0.91692 A87 2.32036 -0.00002 0.00000 -0.00253 -0.00252 2.31784 A88 1.56821 0.00006 0.00000 0.00019 0.00019 1.56840 A89 1.29299 0.00002 0.00000 -0.00328 -0.00328 1.28971 A90 1.86717 -0.00004 0.00000 0.00031 0.00031 1.86748 A91 2.20035 -0.00001 0.00000 0.00136 0.00135 2.20170 A92 2.10163 0.00003 0.00000 0.00167 0.00167 2.10330 A93 1.84706 0.00005 0.00000 -0.00107 -0.00107 1.84600 A94 2.06890 -0.00004 0.00000 -0.00036 -0.00036 2.06854 A95 2.35181 0.00000 0.00000 0.00023 0.00023 2.35204 A96 1.90292 -0.00003 0.00000 -0.00020 -0.00020 1.90272 A97 2.02841 0.00003 0.00000 -0.00003 -0.00003 2.02838 A98 1.88412 0.00023 0.00000 0.00021 0.00021 1.88433 D1 -0.00087 0.00003 0.00000 0.00096 0.00096 0.00009 D2 -2.16210 0.00007 0.00000 0.00094 0.00094 -2.16116 D3 2.08978 0.00008 0.00000 0.00134 0.00134 2.09112 D4 -0.82474 0.00011 0.00000 -0.00055 -0.00055 -0.82529 D5 -1.15498 0.00009 0.00000 0.00024 0.00024 -1.15473 D6 2.16067 -0.00004 0.00000 0.00066 0.00066 2.16134 D7 -0.00056 0.00000 0.00000 0.00064 0.00064 0.00009 D8 -2.03186 0.00001 0.00000 0.00105 0.00104 -2.03082 D9 1.33681 0.00004 0.00000 -0.00085 -0.00085 1.33596 D10 1.00657 0.00002 0.00000 -0.00006 -0.00006 1.00651 D11 -2.09130 -0.00005 0.00000 0.00036 0.00036 -2.09094 D12 2.03066 -0.00001 0.00000 0.00034 0.00034 2.03100 D13 -0.00065 0.00000 0.00000 0.00074 0.00074 0.00009 D14 -2.91516 0.00003 0.00000 -0.00115 -0.00115 -2.91631 D15 3.03778 0.00001 0.00000 -0.00036 -0.00036 3.03742 D16 0.82468 -0.00008 0.00000 0.00071 0.00071 0.82538 D17 -1.33655 -0.00004 0.00000 0.00069 0.00069 -1.33587 D18 2.91532 -0.00003 0.00000 0.00109 0.00109 2.91641 D19 0.00081 0.00000 0.00000 -0.00081 -0.00080 0.00001 D20 -0.32943 -0.00002 0.00000 -0.00001 -0.00001 -0.32944 D21 1.15505 -0.00005 0.00000 -0.00019 -0.00020 1.15485 D22 -1.00618 -0.00001 0.00000 -0.00022 -0.00022 -1.00640 D23 -3.03749 0.00000 0.00000 0.00019 0.00018 -3.03731 D24 0.33118 0.00003 0.00000 -0.00171 -0.00171 0.32947 D25 0.00094 0.00001 0.00000 -0.00092 -0.00092 0.00003 D26 -0.56479 0.00000 0.00000 0.00247 0.00247 -0.56232 D27 2.96177 0.00012 0.00000 0.00301 0.00301 2.96478 D28 -2.72493 -0.00005 0.00000 0.00268 0.00268 -2.72225 D29 0.80163 0.00008 0.00000 0.00321 0.00321 0.80484 D30 1.54159 0.00000 0.00000 0.00313 0.00314 1.54473 D31 -1.21504 0.00012 0.00000 0.00367 0.00367 -1.21137 D32 -1.55384 0.00013 0.00000 0.00044 0.00045 -1.55339 D33 -2.64319 -0.00001 0.00000 0.00021 0.00021 -2.64299 D34 -2.00444 0.00011 0.00000 0.00206 0.00206 -2.00239 D35 -0.00157 0.00001 0.00000 0.00155 0.00156 -0.00001 D36 0.98351 0.00006 0.00000 0.00301 0.00301 0.98652 D37 -0.10584 -0.00007 0.00000 0.00278 0.00277 -0.10307 D38 0.53290 0.00005 0.00000 0.00463 0.00463 0.53753 D39 2.53578 -0.00006 0.00000 0.00412 0.00412 2.53990 D40 0.56639 -0.00002 0.00000 -0.00422 -0.00422 0.56216 D41 -2.96508 -0.00010 0.00000 0.00034 0.00034 -2.96474 D42 -1.13864 0.00004 0.00000 0.00030 0.00030 -1.13834 D43 2.72627 0.00001 0.00000 -0.00416 -0.00416 2.72210 D44 -0.80520 -0.00007 0.00000 0.00040 0.00040 -0.80480 D45 1.02124 0.00007 0.00000 0.00036 0.00036 1.02160 D46 -1.54019 -0.00001 0.00000 -0.00469 -0.00468 -1.54488 D47 1.21152 -0.00008 0.00000 -0.00012 -0.00012 1.21140 D48 3.03797 0.00005 0.00000 -0.00016 -0.00016 3.03781 D49 1.55284 -0.00013 0.00000 0.00054 0.00054 1.55338 D50 2.64284 0.00000 0.00000 0.00011 0.00011 2.64295 D51 -0.00157 0.00001 0.00000 0.00156 0.00156 -0.00001 D52 2.00119 -0.00007 0.00000 0.00115 0.00114 2.00233 D53 -0.98469 -0.00008 0.00000 -0.00200 -0.00200 -0.98670 D54 0.10531 0.00005 0.00000 -0.00243 -0.00243 0.10288 D55 -2.53910 0.00006 0.00000 -0.00099 -0.00099 -2.54009 D56 -0.53634 -0.00002 0.00000 -0.00140 -0.00140 -0.53774 D57 -0.59212 0.00000 0.00000 0.00434 0.00434 -0.58778 D58 2.72176 -0.00004 0.00000 0.00164 0.00164 2.72339 D59 2.95381 0.00006 0.00000 -0.00033 -0.00033 2.95348 D60 -0.01550 0.00003 0.00000 -0.00304 -0.00304 -0.01854 D61 1.59152 0.00005 0.00000 0.00060 0.00060 1.59212 D62 -1.37779 0.00001 0.00000 -0.00210 -0.00210 -1.37989 D63 1.19881 0.00001 0.00000 0.00075 0.00075 1.19956 D64 -1.77050 -0.00002 0.00000 -0.00196 -0.00195 -1.77246 D65 -2.49034 -0.00007 0.00000 -0.00021 -0.00021 -2.49055 D66 1.47847 -0.00013 0.00000 0.00121 0.00121 1.47968 D67 1.72051 0.00004 0.00000 0.00104 0.00104 1.72156 D68 -0.59387 -0.00002 0.00000 0.00247 0.00246 -0.59140 D69 -0.40462 0.00004 0.00000 0.00011 0.00011 -0.40450 D70 -2.71899 -0.00002 0.00000 0.00154 0.00153 -2.71746 D71 -1.84675 0.00002 0.00000 -0.00074 -0.00074 -1.84749 D72 2.12206 -0.00004 0.00000 0.00068 0.00068 2.12274 D73 -2.01098 -0.00001 0.00000 -0.00058 -0.00058 -2.01156 D74 0.00088 0.00000 0.00000 -0.00090 -0.00090 -0.00002 D75 -2.96964 -0.00004 0.00000 -0.00308 -0.00309 -2.97272 D76 -0.80570 0.00008 0.00000 -0.00410 -0.00410 -0.80981 D77 2.97091 0.00004 0.00000 0.00179 0.00179 2.97271 D78 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D79 2.16432 0.00012 0.00000 -0.00141 -0.00141 2.16291 D80 0.80663 -0.00008 0.00000 0.00318 0.00318 0.80981 D81 -2.16389 -0.00012 0.00000 0.00100 0.00100 -2.16290 D82 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D83 -1.59753 -0.00003 0.00000 -0.00048 -0.00048 -1.59800 D84 -1.73724 0.00002 0.00000 -0.00057 -0.00057 -1.73782 D85 -2.71451 0.00003 0.00000 0.00121 0.00121 -2.71331 D86 -0.00008 0.00000 0.00000 0.00004 0.00005 -0.00004 D87 1.87059 -0.00002 0.00000 0.00049 0.00049 1.87109 D88 -2.31303 0.00004 0.00000 0.00159 0.00159 -2.31145 D89 2.49874 -0.00005 0.00000 0.00063 0.00063 2.49937 D90 2.35903 -0.00001 0.00000 0.00053 0.00053 2.35956 D91 1.38176 0.00000 0.00000 0.00231 0.00231 1.38407 D92 -2.18700 -0.00003 0.00000 0.00115 0.00115 -2.18585 D93 -0.31632 -0.00005 0.00000 0.00160 0.00160 -0.31473 D94 1.78324 0.00001 0.00000 0.00270 0.00269 1.78593 D95 0.59052 0.00000 0.00000 -0.00267 -0.00267 0.58785 D96 -2.95038 -0.00010 0.00000 -0.00322 -0.00322 -2.95360 D97 -1.19590 -0.00001 0.00000 -0.00370 -0.00370 -1.19960 D98 -2.72290 0.00003 0.00000 -0.00043 -0.00043 -2.72334 D99 0.01938 -0.00007 0.00000 -0.00098 -0.00098 0.01840 D100 1.77386 0.00003 0.00000 -0.00146 -0.00146 1.77240 D101 1.59859 0.00000 0.00000 -0.00063 -0.00063 1.59796 D102 1.73894 -0.00003 0.00000 -0.00116 -0.00116 1.73778 D103 2.71525 -0.00003 0.00000 -0.00197 -0.00197 2.71328 D104 -1.87147 0.00002 0.00000 0.00033 0.00033 -1.87114 D105 -0.00008 0.00000 0.00000 0.00004 0.00005 -0.00004 D106 2.31152 -0.00006 0.00000 -0.00013 -0.00013 2.31139 D107 -2.49896 0.00004 0.00000 -0.00040 -0.00040 -2.49937 D108 -2.35862 0.00001 0.00000 -0.00093 -0.00093 -2.35955 D109 -1.38231 0.00001 0.00000 -0.00175 -0.00175 -1.38405 D110 0.31416 0.00006 0.00000 0.00055 0.00055 0.31471 D111 2.18554 0.00004 0.00000 0.00027 0.00027 2.18582 D112 -1.78604 -0.00001 0.00000 0.00010 0.00010 -1.78594 D113 2.01216 -0.00003 0.00000 -0.00056 -0.00056 2.01160 D114 -1.26763 -0.00006 0.00000 -0.00014 -0.00014 -1.26777 D115 -1.63532 -0.00011 0.00000 0.00131 0.00131 -1.63401 D116 -1.20358 0.00003 0.00000 0.00101 0.00101 -1.20257 D117 -0.72507 -0.00002 0.00000 -0.00216 -0.00216 -0.72724 D118 -0.79791 0.00005 0.00000 0.00051 0.00051 -0.79740 D119 3.12532 0.00004 0.00000 0.00043 0.00043 3.12574 D120 0.44622 0.00009 0.00000 -0.00207 -0.00207 0.44415 D121 1.88414 -0.00009 0.00000 -0.00016 -0.00016 1.88397 D122 1.51645 -0.00013 0.00000 0.00129 0.00129 1.51774 D123 1.94819 0.00001 0.00000 0.00098 0.00098 1.94918 D124 2.42670 -0.00005 0.00000 -0.00219 -0.00219 2.42451 D125 2.35386 0.00003 0.00000 0.00049 0.00049 2.35434 D126 -0.00610 0.00002 0.00000 0.00040 0.00040 -0.00570 D127 -2.68519 0.00007 0.00000 -0.00210 -0.00210 -2.68729 D128 0.01020 -0.00001 0.00000 -0.00097 -0.00097 0.00923 D129 -3.12334 -0.00003 0.00000 -0.00099 -0.00099 -3.12433 D130 0.00088 0.00000 0.00000 -0.00087 -0.00087 0.00001 D131 -0.50894 0.00000 0.00000 0.00029 0.00029 -0.50865 D132 -0.95512 -0.00012 0.00000 0.00062 0.00062 -0.95450 D133 0.39394 -0.00003 0.00000 -0.00185 -0.00185 0.39209 D134 -0.51703 -0.00003 0.00000 0.00007 0.00007 -0.51696 D135 -2.37219 -0.00007 0.00000 0.00095 0.00095 -2.37124 D136 1.26994 -0.00003 0.00000 -0.00627 -0.00627 1.26367 D137 0.95604 0.00012 0.00000 -0.00151 -0.00151 0.95453 D138 0.44622 0.00012 0.00000 -0.00035 -0.00035 0.44587 D139 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D140 1.34910 0.00009 0.00000 -0.00249 -0.00249 1.34661 D141 0.43813 0.00009 0.00000 -0.00057 -0.00057 0.43756 D142 -1.41703 0.00005 0.00000 0.00031 0.00031 -1.41672 D143 2.22511 0.00009 0.00000 -0.00691 -0.00692 2.21819 D144 0.51100 -0.00001 0.00000 -0.00232 -0.00232 0.50867 D145 0.00118 -0.00001 0.00000 -0.00116 -0.00116 0.00002 D146 -0.44500 -0.00013 0.00000 -0.00084 -0.00083 -0.44583 D147 0.90406 -0.00004 0.00000 -0.00331 -0.00331 0.90076 D148 -0.00691 -0.00004 0.00000 -0.00138 -0.00138 -0.00829 D149 -1.86207 -0.00008 0.00000 -0.00050 -0.00050 -1.86257 D150 1.78007 -0.00004 0.00000 -0.00772 -0.00773 1.77234 D151 -0.39150 0.00002 0.00000 -0.00058 -0.00058 -0.39208 D152 -0.90131 0.00002 0.00000 0.00058 0.00058 -0.90073 D153 -1.34749 -0.00009 0.00000 0.00091 0.00091 -1.34659 D154 0.00157 0.00000 0.00000 -0.00156 -0.00156 0.00001 D155 -0.90941 0.00000 0.00000 0.00036 0.00036 -0.90905 D156 -2.76456 -0.00004 0.00000 0.00124 0.00124 -2.76332 D157 0.87757 -0.00001 0.00000 -0.00598 -0.00598 0.87158 D158 0.52020 0.00002 0.00000 -0.00320 -0.00319 0.51700 D159 0.01038 0.00002 0.00000 -0.00204 -0.00204 0.00835 D160 -0.43580 -0.00009 0.00000 -0.00171 -0.00171 -0.43751 D161 0.91326 0.00000 0.00000 -0.00418 -0.00418 0.90909 D162 0.00229 0.00000 0.00000 -0.00225 -0.00225 0.00003 D163 -1.85287 -0.00004 0.00000 -0.00138 -0.00137 -1.85424 D164 1.78926 -0.00001 0.00000 -0.00860 -0.00860 1.78066 D165 2.37280 0.00005 0.00000 -0.00152 -0.00152 2.37128 D166 1.86299 0.00005 0.00000 -0.00036 -0.00036 1.86262 D167 1.41681 -0.00006 0.00000 -0.00003 -0.00003 1.41677 D168 2.76587 0.00003 0.00000 -0.00250 -0.00250 2.76336 D169 1.85489 0.00003 0.00000 -0.00058 -0.00058 1.85431 D170 -0.00027 -0.00001 0.00000 0.00030 0.00030 0.00004 D171 -2.64132 0.00003 0.00000 -0.00692 -0.00693 -2.64824 D172 -1.26504 0.00002 0.00000 0.00129 0.00130 -1.26375 D173 -1.77486 0.00002 0.00000 0.00246 0.00245 -1.77240 D174 -2.22104 -0.00009 0.00000 0.00278 0.00278 -2.21825 D175 -0.87198 0.00000 0.00000 0.00031 0.00031 -0.87166 D176 -1.78295 0.00000 0.00000 0.00224 0.00224 -1.78072 D177 2.64508 -0.00004 0.00000 0.00312 0.00312 2.64819 D178 0.00402 -0.00001 0.00000 -0.00411 -0.00411 -0.00009 D179 1.26806 0.00003 0.00000 -0.00030 -0.00029 1.26777 D180 -1.88393 0.00008 0.00000 -0.00005 -0.00004 -1.88398 D181 1.63418 0.00011 0.00000 -0.00021 -0.00021 1.63397 D182 -1.51781 0.00016 0.00000 0.00004 0.00004 -1.51777 D183 0.72524 -0.00001 0.00000 0.00202 0.00201 0.72725 D184 -2.42675 0.00004 0.00000 0.00227 0.00226 -2.42449 D185 0.79598 -0.00004 0.00000 0.00142 0.00141 0.79739 D186 -2.35601 0.00001 0.00000 0.00166 0.00166 -2.35435 D187 -3.12464 -0.00005 0.00000 -0.00116 -0.00116 -3.12580 D188 0.00655 0.00000 0.00000 -0.00091 -0.00091 0.00564 D189 -0.44959 -0.00010 0.00000 0.00550 0.00550 -0.44409 D190 2.68160 -0.00005 0.00000 0.00574 0.00575 2.68735 D191 -0.92836 0.00012 0.00000 -0.00069 -0.00069 -0.92905 D192 -0.01036 0.00001 0.00000 0.00116 0.00116 -0.00920 D193 3.12299 0.00005 0.00000 0.00136 0.00136 3.12435 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.007341 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy= 4.989975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405197 -0.756246 -0.503134 2 6 0 2.401677 0.766714 -0.503292 3 6 0 1.296951 1.360018 0.302461 4 6 0 0.833903 0.700404 1.438729 5 6 0 0.837097 -0.696826 1.438833 6 6 0 1.303143 -1.354479 0.302645 7 1 0 2.363621 -1.139330 -1.557347 8 1 0 2.358239 1.149385 -1.557578 9 1 0 1.144978 2.446663 0.196132 10 1 0 0.330427 1.255085 2.245099 11 1 0 0.336166 -1.253687 2.245284 12 1 0 1.156235 -2.441848 0.196545 13 1 0 3.372692 1.137081 -0.069589 14 1 0 3.377872 -1.122033 -0.069266 15 6 0 -1.464184 -1.143338 -0.255041 16 6 0 -0.270613 -0.705263 -1.030472 17 6 0 -0.273905 0.703230 -1.030609 18 6 0 -1.469468 1.135886 -0.255230 19 1 0 0.155273 -1.349018 -1.804229 20 1 0 0.149023 1.348836 -1.804438 21 8 0 -1.956364 2.214735 0.042773 22 8 0 -1.946072 -2.224391 0.043116 23 8 0 -2.157637 -0.005293 0.202276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521064 1.490525 0.000000 4 C 2.891648 2.496749 1.393057 0.000000 5 C 2.496739 2.891662 2.394455 1.397234 0.000000 6 C 1.490532 2.521065 2.714503 2.394456 1.393065 7 H 1.122429 2.178414 3.292933 3.834206 3.391635 8 H 2.178414 1.122427 2.151846 3.391613 3.834168 9 H 3.512229 2.211496 1.102361 2.165695 3.394204 10 H 3.987845 3.475950 2.172331 1.100632 2.171804 11 H 3.475937 3.987860 3.395456 2.171807 1.100631 12 H 2.211496 3.512232 3.805944 3.394211 2.165695 13 H 2.169953 1.126118 2.120572 2.985157 3.473873 14 H 1.126117 2.169955 3.260213 3.473774 2.985080 15 C 3.896601 4.319121 3.768483 3.398447 2.892140 16 C 2.727754 3.096089 2.915364 3.048411 2.706392 17 C 3.096109 2.727789 2.162414 2.706451 3.048381 18 C 4.319103 3.896612 2.830959 2.892172 3.398371 19 H 2.665781 3.348894 3.616690 3.895824 3.377528 20 H 3.348894 2.665764 2.399351 3.377522 3.895765 21 O 5.305465 4.624659 3.373728 3.468065 4.269613 22 O 4.624649 5.305487 4.840707 4.269710 3.468070 23 O 4.677712 4.677731 3.715951 3.313025 3.312963 6 7 8 9 10 6 C 0.000000 7 H 2.151854 0.000000 8 H 3.292869 2.288721 0.000000 9 H 3.805922 4.173623 2.496084 0.000000 10 H 3.395456 4.932109 4.310863 2.506315 0.000000 11 H 2.172337 4.310877 4.932068 4.306482 2.508779 12 H 1.102367 2.496092 4.173574 4.888525 4.306489 13 H 3.260285 2.900637 1.800939 2.597754 3.824537 14 H 2.120578 1.800942 2.900701 4.218038 4.504875 15 C 2.830846 4.043280 4.643716 4.460873 3.901764 16 C 2.162265 2.721250 3.260126 3.666482 3.864399 17 C 2.915273 3.260219 2.721201 2.560797 3.376392 18 C 3.768357 4.643780 4.043220 2.959255 3.083095 19 H 2.399282 2.231977 3.340046 4.403198 4.817581 20 H 3.616587 3.340130 2.231895 2.489866 4.054682 21 O 4.840579 5.698457 4.723546 3.113781 3.316712 22 O 3.373648 4.723589 5.698392 5.603280 4.705096 23 O 3.715828 4.982378 4.982319 4.113319 3.457187 11 12 13 14 15 11 H 0.000000 12 H 2.506306 0.000000 13 H 4.504986 4.218086 0.000000 14 H 3.824454 2.597738 2.259120 0.000000 15 C 3.083028 2.959164 5.350708 4.845665 0.000000 16 C 3.376319 2.560702 4.194186 3.795927 1.489233 17 C 3.864348 3.666433 3.795980 4.194192 2.329825 18 C 3.901660 4.460785 4.845718 5.350654 2.279231 19 H 4.054673 2.489840 4.420571 3.666984 2.250540 20 H 4.817510 4.403147 3.666959 4.420576 3.348731 21 O 4.704966 5.603186 5.438088 6.292905 3.406992 22 O 3.316689 3.113701 6.292968 5.438033 1.220569 23 O 3.457083 4.113221 5.653625 5.653557 1.408958 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329825 1.489219 0.000000 19 H 1.092931 2.234816 3.348720 0.000000 20 H 2.234825 1.092926 2.250534 2.697861 0.000000 21 O 3.538362 2.503490 1.220569 4.535500 2.931659 22 O 2.503498 3.538360 3.406996 2.931657 4.535507 23 O 2.360188 2.360182 1.408964 3.343832 3.343837 21 22 23 21 O 0.000000 22 O 4.439138 0.000000 23 O 2.234833 2.234835 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 -2.401669 0.761555 -0.515764 2 6 0 -2.401718 -0.761410 -0.515816 3 6 0 -1.303499 -1.357245 0.296931 4 6 0 -0.846091 -0.698640 1.436065 5 6 0 -0.846010 0.698593 1.436073 6 6 0 -1.303327 1.357258 0.296927 7 1 0 -2.352537 1.144467 -1.569715 8 1 0 -2.352519 -1.144254 -1.569786 9 1 0 -1.153405 -2.444251 0.191624 10 1 0 -0.349022 -1.254443 2.245630 11 1 0 -0.348879 1.254335 2.245641 12 1 0 -1.153202 2.444273 0.191698 13 1 0 -3.376320 -1.129468 -0.088236 14 1 0 -3.376205 1.129652 -0.088069 15 6 0 1.466965 1.139592 -0.243255 16 6 0 0.277292 0.704262 -1.026186 17 6 0 0.277283 -0.704235 -1.026225 18 6 0 1.466906 -1.139638 -0.243287 19 1 0 -0.142187 1.348960 -1.802654 20 1 0 -0.142261 -1.348901 -1.802676 21 8 0 1.949379 -2.219605 0.057846 22 8 0 1.949494 2.219533 0.057880 23 8 0 2.154846 -0.000044 0.218495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577955 0.8581288 0.6509742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6246960908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048020405E-01 A.U. after 13 cycles Convg = 0.1929D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000003175 -0.000000520 0.000000036 2 6 0.000006678 0.000000104 0.000002290 3 6 -0.000013957 -0.000003899 -0.000014440 4 6 -0.000002032 -0.000004699 0.000003759 5 6 -0.000002124 0.000005269 0.000002400 6 6 -0.000004252 -0.000001549 -0.000008355 7 1 0.000000178 -0.000000020 -0.000000122 8 1 0.000000402 0.000000594 -0.000001591 9 1 0.000002107 0.000003455 0.000002790 10 1 0.000001041 0.000000504 0.000000089 11 1 0.000001135 -0.000000286 0.000000297 12 1 0.000000223 -0.000000394 0.000001213 13 1 0.000000417 0.000000160 -0.000000554 14 1 0.000000296 -0.000000158 -0.000000407 15 6 -0.000002361 -0.000000862 -0.000001287 16 6 0.000003824 -0.000008235 0.000005843 17 6 0.000010657 0.000007680 0.000010380 18 6 -0.000005454 0.000002311 -0.000000561 19 1 -0.000000419 -0.000000072 -0.000000486 20 1 -0.000000163 0.000000805 -0.000001510 21 8 0.000000230 -0.000000106 0.000000013 22 8 0.000000343 0.000000065 0.000000153 23 8 0.000000053 -0.000000145 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014440 RMS 0.000004036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005271 RMS 0.000000778 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02853 0.00034 0.00127 0.00263 0.00319 Eigenvalues --- 0.00385 0.00495 0.00533 0.00695 0.00742 Eigenvalues --- 0.00780 0.00954 0.01031 0.01060 0.01125 Eigenvalues --- 0.01232 0.01447 0.01548 0.01576 0.01667 Eigenvalues --- 0.01681 0.02078 0.02104 0.02211 0.02339 Eigenvalues --- 0.02918 0.03093 0.03474 0.04159 0.04211 Eigenvalues --- 0.04488 0.04662 0.05629 0.06372 0.06770 Eigenvalues --- 0.07367 0.08059 0.08799 0.11900 0.16076 Eigenvalues --- 0.16534 0.17789 0.21955 0.22188 0.24762 Eigenvalues --- 0.25532 0.25896 0.27513 0.27650 0.29636 Eigenvalues --- 0.31942 0.32911 0.33436 0.33867 0.34707 Eigenvalues --- 0.35575 0.37031 0.38736 0.39629 0.49284 Eigenvalues --- 0.63244 1.16872 1.17870 Eigenvectors required to have negative eigenvalues: R24 R14 R29 R28 R15 1 0.33978 0.30829 0.22037 0.20201 0.18015 R25 R16 D95 R5 R22 1 0.15742 0.13544 -0.13107 0.13042 0.12751 RFO step: Lambda0=2.583975077D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R2 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 5.15471 0.00000 0.00000 0.00014 0.00014 5.15485 R6 5.03760 0.00000 0.00000 -0.00004 -0.00004 5.03756 R7 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R8 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R9 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.15477 0.00000 0.00000 0.00007 0.00007 5.15485 R11 5.03756 0.00000 0.00000 -0.00001 -0.00001 5.03756 R12 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R13 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R14 4.08637 0.00000 0.00000 -0.00005 -0.00005 4.08632 R15 5.34974 0.00000 0.00000 0.00008 0.00008 5.34982 R16 4.53412 0.00000 0.00000 -0.00012 -0.00012 4.53400 R17 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 5.11445 0.00000 0.00000 -0.00008 -0.00008 5.11437 R20 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63249 R21 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R22 5.11434 0.00000 0.00000 0.00003 0.00003 5.11437 R23 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R24 4.08609 0.00000 0.00000 0.00023 0.00023 4.08632 R25 4.53399 0.00000 0.00000 0.00001 0.00001 4.53400 R26 5.14242 0.00000 0.00000 0.00006 0.00006 5.14247 R27 5.14232 0.00000 0.00000 0.00015 0.00015 5.14247 R28 4.83920 0.00000 0.00000 0.00005 0.00005 4.83925 R29 4.83903 0.00000 0.00000 0.00023 0.00023 4.83925 R30 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R33 2.66167 0.00001 0.00000 -0.00002 -0.00002 2.66166 R34 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R35 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R36 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R37 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R38 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 A1 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A3 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A4 1.54982 0.00000 0.00000 -0.00001 -0.00001 1.54981 A5 1.79298 0.00000 0.00000 0.00001 0.00001 1.79299 A6 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A7 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A8 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A9 0.96968 0.00000 0.00000 -0.00002 -0.00002 0.96966 A10 2.75940 0.00000 0.00000 0.00003 0.00003 2.75943 A11 2.57702 0.00000 0.00000 -0.00002 -0.00002 2.57700 A12 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A13 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A14 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A15 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A16 1.79299 0.00000 0.00000 0.00000 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0.00004 0.00000 D106 2.31139 0.00000 0.00000 0.00001 0.00001 2.31140 D107 -2.49937 0.00000 0.00000 -0.00002 -0.00002 -2.49939 D108 -2.35955 0.00000 0.00000 -0.00002 -0.00002 -2.35957 D109 -1.38405 0.00000 0.00000 -0.00004 -0.00004 -1.38409 D110 0.31471 0.00000 0.00000 -0.00001 -0.00001 0.31470 D111 2.18582 0.00000 0.00000 0.00000 0.00000 2.18582 D112 -1.78594 0.00000 0.00000 -0.00002 -0.00002 -1.78596 D113 2.01160 0.00000 0.00000 -0.00001 -0.00001 2.01159 D114 -1.26777 0.00000 0.00000 0.00003 0.00003 -1.26774 D115 -1.63401 0.00000 0.00000 0.00004 0.00004 -1.63397 D116 -1.20257 0.00000 0.00000 0.00003 0.00003 -1.20254 D117 -0.72724 0.00000 0.00000 0.00004 0.00004 -0.72719 D118 -0.79740 0.00000 0.00000 0.00001 0.00001 -0.79739 D119 3.12574 0.00000 0.00000 0.00003 0.00003 3.12578 D120 0.44415 0.00000 0.00000 -0.00006 -0.00006 0.44409 D121 1.88397 0.00000 0.00000 0.00004 0.00004 1.88401 D122 1.51774 0.00000 0.00000 0.00004 0.00004 1.51778 D123 1.94918 0.00000 0.00000 0.00003 0.00003 1.94921 D124 2.42451 0.00000 0.00000 0.00005 0.00005 2.42456 D125 2.35434 0.00000 0.00000 0.00001 0.00001 2.35436 D126 -0.00570 0.00000 0.00000 0.00004 0.00004 -0.00566 D127 -2.68729 0.00000 0.00000 -0.00006 -0.00006 -2.68735 D128 0.00923 0.00000 0.00000 -0.00002 -0.00002 0.00921 D129 -3.12433 0.00000 0.00000 -0.00002 -0.00002 -3.12435 D130 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D131 -0.50865 0.00000 0.00000 0.00000 0.00000 -0.50865 D132 -0.95450 0.00000 0.00000 0.00000 0.00000 -0.95450 D133 0.39209 0.00000 0.00000 -0.00001 -0.00001 0.39208 D134 -0.51696 0.00000 0.00000 0.00000 0.00000 -0.51696 D135 -2.37124 0.00000 0.00000 -0.00007 -0.00007 -2.37130 D136 1.26367 0.00000 0.00000 -0.00004 -0.00004 1.26363 D137 0.95453 0.00000 0.00000 -0.00002 -0.00002 0.95450 D138 0.44587 0.00000 0.00000 -0.00001 -0.00001 0.44586 D139 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D140 1.34661 0.00000 0.00000 -0.00003 -0.00003 1.34658 D141 0.43756 0.00000 0.00000 -0.00002 -0.00002 0.43754 D142 -1.41672 0.00000 0.00000 -0.00008 -0.00008 -1.41680 D143 2.21819 0.00000 0.00000 -0.00005 -0.00005 2.21814 D144 0.50867 0.00000 0.00000 -0.00003 -0.00003 0.50865 D145 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D146 -0.44583 0.00000 0.00000 -0.00002 -0.00002 -0.44586 D147 0.90076 0.00000 0.00000 -0.00003 -0.00003 0.90073 D148 -0.00829 0.00000 0.00000 -0.00002 -0.00002 -0.00832 D149 -1.86257 0.00000 0.00000 -0.00009 -0.00009 -1.86265 D150 1.77234 0.00000 0.00000 -0.00006 -0.00006 1.77228 D151 -0.39208 0.00000 0.00000 0.00000 0.00000 -0.39208 D152 -0.90073 0.00000 0.00000 0.00001 0.00001 -0.90073 D153 -1.34659 0.00000 0.00000 0.00000 0.00000 -1.34658 D154 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D155 -0.90905 0.00000 0.00000 0.00000 0.00000 -0.90904 D156 -2.76332 0.00000 0.00000 -0.00006 -0.00006 -2.76338 D157 0.87158 0.00000 0.00000 -0.00003 -0.00003 0.87156 D158 0.51700 0.00000 0.00000 -0.00004 -0.00004 0.51696 D159 0.00835 0.00000 0.00000 -0.00003 -0.00003 0.00832 D160 -0.43751 0.00000 0.00000 -0.00003 -0.00003 -0.43754 D161 0.90909 0.00000 0.00000 -0.00004 -0.00004 0.90904 D162 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D163 -1.85424 0.00000 0.00000 -0.00010 -0.00010 -1.85434 D164 1.78066 0.00000 0.00000 -0.00007 -0.00007 1.78060 D165 2.37128 0.00000 0.00000 0.00002 0.00002 2.37130 D166 1.86262 0.00000 0.00000 0.00003 0.00003 1.86265 D167 1.41677 0.00000 0.00000 0.00003 0.00003 1.41680 D168 2.76336 0.00000 0.00000 0.00002 0.00002 2.76338 D169 1.85431 0.00000 0.00000 0.00003 0.00003 1.85434 D170 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D171 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D172 -1.26375 0.00000 0.00000 0.00012 0.00012 -1.26363 D173 -1.77240 0.00000 0.00000 0.00012 0.00012 -1.77228 D174 -2.21825 0.00000 0.00000 0.00012 0.00012 -2.21814 D175 -0.87166 0.00000 0.00000 0.00011 0.00011 -0.87156 D176 -1.78072 0.00000 0.00000 0.00012 0.00012 -1.78060 D177 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D178 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D179 1.26777 0.00000 0.00000 -0.00003 -0.00003 1.26774 D180 -1.88398 0.00000 0.00000 -0.00003 -0.00003 -1.88401 D181 1.63397 0.00000 0.00000 0.00000 0.00000 1.63397 D182 -1.51777 0.00000 0.00000 -0.00001 -0.00001 -1.51778 D183 0.72725 0.00000 0.00000 -0.00006 -0.00006 0.72719 D184 -2.42449 0.00000 0.00000 -0.00006 -0.00006 -2.42456 D185 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D186 -2.35435 0.00000 0.00000 -0.00001 -0.00001 -2.35436 D187 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D188 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D189 -0.44409 0.00000 0.00000 0.00001 0.00001 -0.44409 D190 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D191 -0.92905 0.00000 0.00000 0.00005 0.00005 -0.92900 D192 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D193 3.12435 0.00000 0.00000 -0.00001 -0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-4.434331D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R5 R(1,16) 2.7278 -DE/DX = 0.0 ! ! R6 R(1,19) 2.6658 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,13) 1.1261 -DE/DX = 0.0 ! ! R10 R(2,17) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,20) 2.6658 -DE/DX = 0.0 ! ! R12 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R13 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,18) 2.831 -DE/DX = 0.0 ! ! R16 R(3,20) 2.3994 -DE/DX = 0.0 ! ! R17 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R18 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R19 R(4,17) 2.7065 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R21 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R22 R(5,16) 2.7064 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.1623 -DE/DX = 0.0 ! ! R25 R(6,19) 2.3993 -DE/DX = 0.0 ! ! R26 R(7,16) 2.7212 -DE/DX = 0.0 ! ! R27 R(8,17) 2.7212 -DE/DX = 0.0 ! ! R28 R(9,17) 2.5608 -DE/DX = 0.0 ! ! R29 R(12,16) 2.5607 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R31 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R32 R(15,23) 1.409 -DE/DX = 0.0 ! ! R33 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R35 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R36 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R37 R(18,21) 1.2206 -DE/DX = 0.0 ! ! R38 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9448 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.0781 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.798 -DE/DX = 0.0 ! ! A5 A(2,1,19) 102.7302 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0826 -DE/DX = 0.0 ! ! A7 A(6,1,14) 107.4562 -DE/DX = 0.0 ! ! A8 A(7,1,14) 106.4391 -DE/DX = 0.0 ! ! A9 A(7,1,19) 55.5585 -DE/DX = 0.0 ! ! A10 A(14,1,16) 158.1019 -DE/DX = 0.0 ! ! A11 A(14,1,19) 147.6523 -DE/DX = 0.0 ! ! A12 A(1,2,3) 113.5598 -DE/DX = 0.0 ! ! A13 A(1,2,8) 109.9449 -DE/DX = 0.0 ! ! A14 A(1,2,13) 109.0779 -DE/DX = 0.0 ! ! A15 A(1,2,17) 88.7975 -DE/DX = 0.0 ! ! A16 A(1,2,20) 102.7309 -DE/DX = 0.0 ! ! A17 A(3,2,8) 110.0826 -DE/DX = 0.0 ! ! A18 A(3,2,13) 107.4561 -DE/DX = 0.0 ! ! A19 A(8,2,13) 106.4389 -DE/DX = 0.0 ! ! A20 A(8,2,20) 55.555 -DE/DX = 0.0 ! ! A21 A(13,2,17) 158.1053 -DE/DX = 0.0 ! ! A22 A(13,2,20) 147.6511 -DE/DX = 0.0 ! ! A23 A(2,3,4) 119.9219 -DE/DX = 0.0 ! ! A24 A(2,3,9) 116.2578 -DE/DX = 0.0 ! ! A25 A(2,3,18) 125.8921 -DE/DX = 0.0 ! ! A26 A(4,3,9) 119.9736 -DE/DX = 0.0 ! ! A27 A(4,3,18) 78.3681 -DE/DX = 0.0 ! ! A28 A(4,3,20) 123.7113 -DE/DX = 0.0 ! ! A29 A(9,3,18) 85.6599 -DE/DX = 0.0 ! ! A30 A(9,3,20) 81.6012 -DE/DX = 0.0 ! ! A31 A(18,3,20) 50.1425 -DE/DX = 0.0 ! ! A32 A(3,4,5) 118.2162 -DE/DX = 0.0 ! ! A33 A(3,4,10) 120.7315 -DE/DX = 0.0 ! ! A34 A(5,4,10) 120.3284 -DE/DX = 0.0 ! ! A35 A(5,4,17) 90.1174 -DE/DX = 0.0 ! ! A36 A(10,4,17) 118.7304 -DE/DX = 0.0 ! ! A37 A(4,5,6) 118.2158 -DE/DX = 0.0 ! ! A38 A(4,5,11) 120.3287 -DE/DX = 0.0 ! ! A39 A(4,5,16) 90.1211 -DE/DX = 0.0 ! ! A40 A(6,5,11) 120.7315 -DE/DX = 0.0 ! ! A41 A(11,5,16) 118.7291 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9201 -DE/DX = 0.0 ! ! A43 A(1,6,12) 116.2569 -DE/DX = 0.0 ! ! A44 A(5,6,12) 119.9725 -DE/DX = 0.0 ! ! A45 A(5,6,19) 123.7158 -DE/DX = 0.0 ! ! A46 A(12,6,19) 81.6031 -DE/DX = 0.0 ! ! A47 A(16,15,22) 134.7613 -DE/DX = 0.0 ! ! A48 A(16,15,23) 109.0181 -DE/DX = 0.0 ! ! A49 A(22,15,23) 116.2184 -DE/DX = 0.0 ! ! A50 A(1,16,5) 54.702 -DE/DX = 0.0 ! ! A51 A(1,16,12) 49.3143 -DE/DX = 0.0 ! ! A52 A(1,16,15) 132.8471 -DE/DX = 0.0 ! ! A53 A(1,16,17) 91.2034 -DE/DX = 0.0 ! ! A54 A(5,16,7) 77.3465 -DE/DX = 0.0 ! ! A55 A(5,16,12) 48.4599 -DE/DX = 0.0 ! ! A56 A(5,16,15) 81.5976 -DE/DX = 0.0 ! ! A57 A(5,16,17) 89.8813 -DE/DX = 0.0 ! ! A58 A(5,16,19) 119.2283 -DE/DX = 0.0 ! ! A59 A(6,16,7) 50.7226 -DE/DX = 0.0 ! ! A60 A(6,16,15) 100.0194 -DE/DX = 0.0 ! ! A61 A(6,16,17) 107.5783 -DE/DX = 0.0 ! ! A62 A(7,16,12) 56.3036 -DE/DX = 0.0 ! ! A63 A(7,16,15) 146.0711 -DE/DX = 0.0 ! ! A64 A(7,16,17) 99.3087 -DE/DX = 0.0 ! ! A65 A(7,16,19) 52.5377 -DE/DX = 0.0 ! ! A66 A(12,16,15) 89.8621 -DE/DX = 0.0 ! ! A67 A(12,16,17) 132.8058 -DE/DX = 0.0 ! ! A68 A(12,16,19) 73.8982 -DE/DX = 0.0 ! ! A69 A(15,16,17) 106.998 -DE/DX = 0.0 ! ! A70 A(15,16,19) 120.5091 -DE/DX = 0.0 ! ! A71 A(17,16,19) 126.1468 -DE/DX = 0.0 ! ! A72 A(2,17,4) 54.7012 -DE/DX = 0.0 ! ! A73 A(2,17,9) 49.3131 -DE/DX = 0.0 ! ! A74 A(2,17,16) 91.2011 -DE/DX = 0.0 ! ! A75 A(2,17,18) 132.8464 -DE/DX = 0.0 ! ! A76 A(3,17,8) 50.7224 -DE/DX = 0.0 ! ! A77 A(3,17,16) 107.576 -DE/DX = 0.0 ! ! A78 A(4,17,8) 77.3458 -DE/DX = 0.0 ! ! A79 A(4,17,9) 48.4585 -DE/DX = 0.0 ! ! A80 A(4,17,16) 89.8803 -DE/DX = 0.0 ! ! A81 A(4,17,18) 81.597 -DE/DX = 0.0 ! ! A82 A(4,17,20) 119.224 -DE/DX = 0.0 ! ! A83 A(8,17,9) 56.3031 -DE/DX = 0.0 ! ! A84 A(8,17,16) 99.3063 -DE/DX = 0.0 ! ! A85 A(8,17,18) 146.0713 -DE/DX = 0.0 ! ! A86 A(8,17,20) 52.5356 -DE/DX = 0.0 ! ! A87 A(9,17,16) 132.8025 -DE/DX = 0.0 ! ! A88 A(9,17,18) 89.8628 -DE/DX = 0.0 ! ! A89 A(9,17,20) 73.8951 -DE/DX = 0.0 ! ! A90 A(16,17,18) 106.9987 -DE/DX = 0.0 ! ! A91 A(16,17,20) 126.1482 -DE/DX = 0.0 ! ! A92 A(18,17,20) 120.5102 -DE/DX = 0.0 ! ! A93 A(3,18,21) 105.7677 -DE/DX = 0.0 ! ! A94 A(3,18,23) 118.5186 -DE/DX = 0.0 ! ! A95 A(17,18,21) 134.7618 -DE/DX = 0.0 ! ! A96 A(17,18,23) 109.0181 -DE/DX = 0.0 ! ! A97 A(21,18,23) 116.2179 -DE/DX = 0.0 ! ! A98 A(15,23,18) 107.9643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -123.8251 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 119.8124 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) -47.2854 -DE/DX = 0.0 ! ! D5 D(6,1,2,20) -66.1613 -DE/DX = 0.0 ! ! D6 D(7,1,2,3) 123.8355 -DE/DX = 0.0 ! ! D7 D(7,1,2,8) 0.005 -DE/DX = 0.0 ! ! D8 D(7,1,2,13) -116.3574 -DE/DX = 0.0 ! ! D9 D(7,1,2,17) 76.5448 -DE/DX = 0.0 ! ! D10 D(7,1,2,20) 57.6689 -DE/DX = 0.0 ! ! D11 D(14,1,2,3) -119.8018 -DE/DX = 0.0 ! ! D12 D(14,1,2,8) 116.3677 -DE/DX = 0.0 ! ! D13 D(14,1,2,13) 0.0053 -DE/DX = 0.0 ! ! D14 D(14,1,2,17) -167.0925 -DE/DX = 0.0 ! ! D15 D(14,1,2,20) 174.0316 -DE/DX = 0.0 ! ! D16 D(16,1,2,3) 47.291 -DE/DX = 0.0 ! ! D17 D(16,1,2,8) -76.5394 -DE/DX = 0.0 ! ! D18 D(16,1,2,13) 167.0981 -DE/DX = 0.0 ! ! D19 D(16,1,2,17) 0.0003 -DE/DX = 0.0 ! ! D20 D(16,1,2,20) -18.8756 -DE/DX = 0.0 ! ! D21 D(19,1,2,3) 66.1681 -DE/DX = 0.0 ! ! D22 D(19,1,2,8) -57.6624 -DE/DX = 0.0 ! ! D23 D(19,1,2,13) -174.0248 -DE/DX = 0.0 ! ! D24 D(19,1,2,17) 18.8774 -DE/DX = 0.0 ! ! D25 D(19,1,2,20) 0.0015 -DE/DX = 0.0 ! ! D26 D(2,1,6,5) -32.2183 -DE/DX = 0.0 ! ! D27 D(2,1,6,12) 169.8692 -DE/DX = 0.0 ! ! D28 D(7,1,6,5) -155.9734 -DE/DX = 0.0 ! ! D29 D(7,1,6,12) 46.1141 -DE/DX = 0.0 ! ! D30 D(14,1,6,5) 88.5063 -DE/DX = 0.0 ! ! D31 D(14,1,6,12) -69.4061 -DE/DX = 0.0 ! ! D32 D(2,1,16,5) -89.003 -DE/DX = 0.0 ! ! D33 D(2,1,16,12) -151.432 -DE/DX = 0.0 ! ! D34 D(2,1,16,15) -114.7282 -DE/DX = 0.0 ! ! D35 D(2,1,16,17) -0.0007 -DE/DX = 0.0 ! ! D36 D(14,1,16,5) 56.5235 -DE/DX = 0.0 ! ! D37 D(14,1,16,12) -5.9055 -DE/DX = 0.0 ! ! D38 D(14,1,16,15) 30.7982 -DE/DX = 0.0 ! ! D39 D(14,1,16,17) 145.5258 -DE/DX = 0.0 ! ! D40 D(1,2,3,4) 32.2095 -DE/DX = 0.0 ! ! D41 D(1,2,3,9) -169.8673 -DE/DX = 0.0 ! ! D42 D(1,2,3,18) -65.2219 -DE/DX = 0.0 ! ! D43 D(8,2,3,4) 155.9651 -DE/DX = 0.0 ! ! D44 D(8,2,3,9) -46.1117 -DE/DX = 0.0 ! ! D45 D(8,2,3,18) 58.5336 -DE/DX = 0.0 ! ! D46 D(13,2,3,4) -88.515 -DE/DX = 0.0 ! ! D47 D(13,2,3,9) 69.4082 -DE/DX = 0.0 ! ! D48 D(13,2,3,18) 174.0535 -DE/DX = 0.0 ! ! D49 D(1,2,17,4) 89.0021 -DE/DX = 0.0 ! ! D50 D(1,2,17,9) 151.43 -DE/DX = 0.0 ! ! D51 D(1,2,17,16) -0.0007 -DE/DX = 0.0 ! ! D52 D(1,2,17,18) 114.7252 -DE/DX = 0.0 ! ! D53 D(13,2,17,4) -56.5335 -DE/DX = 0.0 ! ! D54 D(13,2,17,9) 5.8944 -DE/DX = 0.0 ! ! D55 D(13,2,17,16) -145.5362 -DE/DX = 0.0 ! ! D56 D(13,2,17,18) -30.8103 -DE/DX = 0.0 ! ! D57 D(2,3,4,5) -33.6772 -DE/DX = 0.0 ! ! D58 D(2,3,4,10) 156.039 -DE/DX = 0.0 ! ! D59 D(9,3,4,5) 169.2218 -DE/DX = 0.0 ! ! D60 D(9,3,4,10) -1.0621 -DE/DX = 0.0 ! ! D61 D(18,3,4,5) 91.2219 -DE/DX = 0.0 ! ! D62 D(18,3,4,10) -79.0619 -DE/DX = 0.0 ! ! D63 D(20,3,4,5) 68.7296 -DE/DX = 0.0 ! ! D64 D(20,3,4,10) -101.5543 -DE/DX = 0.0 ! ! D65 D(2,3,18,21) -142.6979 -DE/DX = 0.0 ! ! D66 D(2,3,18,23) 84.7794 -DE/DX = 0.0 ! ! D67 D(4,3,18,21) 98.6379 -DE/DX = 0.0 ! ! D68 D(4,3,18,23) -33.8848 -DE/DX = 0.0 ! ! D69 D(9,3,18,21) -23.1763 -DE/DX = 0.0 ! ! D70 D(9,3,18,23) -155.699 -DE/DX = 0.0 ! ! D71 D(20,3,18,21) -105.8535 -DE/DX = 0.0 ! ! D72 D(20,3,18,23) 121.6238 -DE/DX = 0.0 ! ! D73 D(17,3,20,2) -115.2538 -DE/DX = 0.0 ! ! D74 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D75 D(3,4,5,11) -170.3246 -DE/DX = 0.0 ! ! D76 D(3,4,5,16) -46.3986 -DE/DX = 0.0 ! ! D77 D(10,4,5,6) 170.3235 -DE/DX = 0.0 ! ! D78 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D79 D(10,4,5,16) 123.9258 -DE/DX = 0.0 ! ! D80 D(17,4,5,6) 46.3988 -DE/DX = 0.0 ! ! D81 D(17,4,5,11) -123.9248 -DE/DX = 0.0 ! ! D82 D(17,4,5,16) 0.0011 -DE/DX = 0.0 ! ! D83 D(5,4,17,2) -91.5587 -DE/DX = 0.0 ! ! D84 D(5,4,17,8) -99.5696 -DE/DX = 0.0 ! ! D85 D(5,4,17,9) -155.4609 -DE/DX = 0.0 ! ! D86 D(5,4,17,16) -0.0022 -DE/DX = 0.0 ! ! D87 D(5,4,17,18) 107.2053 -DE/DX = 0.0 ! ! D88 D(5,4,17,20) -132.4361 -DE/DX = 0.0 ! ! D89 D(10,4,17,2) 143.2035 -DE/DX = 0.0 ! ! D90 D(10,4,17,8) 135.1927 -DE/DX = 0.0 ! ! D91 D(10,4,17,9) 79.3013 -DE/DX = 0.0 ! ! D92 D(10,4,17,16) -125.24 -DE/DX = 0.0 ! ! D93 D(10,4,17,18) -18.0325 -DE/DX = 0.0 ! ! D94 D(10,4,17,20) 102.3261 -DE/DX = 0.0 ! ! D95 D(4,5,6,1) 33.6812 -DE/DX = 0.0 ! ! D96 D(4,5,6,12) -169.2289 -DE/DX = 0.0 ! ! D97 D(4,5,6,19) -68.7317 -DE/DX = 0.0 ! ! D98 D(11,5,6,1) -156.0358 -DE/DX = 0.0 ! ! D99 D(11,5,6,12) 1.0542 -DE/DX = 0.0 ! ! D100 D(11,5,6,19) 101.5513 -DE/DX = 0.0 ! ! D101 D(4,5,16,1) 91.5565 -DE/DX = 0.0 ! ! D102 D(4,5,16,7) 99.5674 -DE/DX = 0.0 ! ! D103 D(4,5,16,12) 155.4594 -DE/DX = 0.0 ! ! D104 D(4,5,16,15) -107.2087 -DE/DX = 0.0 ! ! D105 D(4,5,16,17) -0.0022 -DE/DX = 0.0 ! ! D106 D(4,5,16,19) 132.433 -DE/DX = 0.0 ! ! D107 D(11,5,16,1) -143.2033 -DE/DX = 0.0 ! ! D108 D(11,5,16,7) -135.1923 -DE/DX = 0.0 ! ! D109 D(11,5,16,12) -79.3004 -DE/DX = 0.0 ! ! D110 D(11,5,16,15) 18.0315 -DE/DX = 0.0 ! ! D111 D(11,5,16,17) 125.2381 -DE/DX = 0.0 ! ! D112 D(11,5,16,19) -102.3268 -DE/DX = 0.0 ! ! D113 D(16,6,19,1) 115.2562 -DE/DX = 0.0 ! ! D114 D(22,15,16,1) -72.638 -DE/DX = 0.0 ! ! D115 D(22,15,16,5) -93.6217 -DE/DX = 0.0 ! ! D116 D(22,15,16,6) -68.902 -DE/DX = 0.0 ! ! D117 D(22,15,16,7) -41.6675 -DE/DX = 0.0 ! ! D118 D(22,15,16,12) -45.6876 -DE/DX = 0.0 ! ! D119 D(22,15,16,17) 179.092 -DE/DX = 0.0 ! ! D120 D(22,15,16,19) 25.4478 -DE/DX = 0.0 ! ! D121 D(23,15,16,1) 107.9436 -DE/DX = 0.0 ! ! D122 D(23,15,16,5) 86.96 -DE/DX = 0.0 ! ! D123 D(23,15,16,6) 111.6796 -DE/DX = 0.0 ! ! D124 D(23,15,16,7) 138.9141 -DE/DX = 0.0 ! ! D125 D(23,15,16,12) 134.894 -DE/DX = 0.0 ! ! D126 D(23,15,16,17) -0.3264 -DE/DX = 0.0 ! ! D127 D(23,15,16,19) -153.9706 -DE/DX = 0.0 ! ! D128 D(16,15,23,18) 0.5287 -DE/DX = 0.0 ! ! D129 D(22,15,23,18) -179.011 -DE/DX = 0.0 ! ! D130 D(1,16,17,2) 0.0004 -DE/DX = 0.0 ! ! D131 D(1,16,17,3) -29.1435 -DE/DX = 0.0 ! ! D132 D(1,16,17,4) -54.6888 -DE/DX = 0.0 ! ! D133 D(1,16,17,8) 22.4652 -DE/DX = 0.0 ! ! D134 D(1,16,17,9) -29.6197 -DE/DX = 0.0 ! ! D135 D(1,16,17,18) -135.8619 -DE/DX = 0.0 ! ! D136 D(1,16,17,20) 72.403 -DE/DX = 0.0 ! ! D137 D(5,16,17,2) 54.6903 -DE/DX = 0.0 ! ! D138 D(5,16,17,3) 25.5465 -DE/DX = 0.0 ! ! D139 D(5,16,17,4) 0.0011 -DE/DX = 0.0 ! ! D140 D(5,16,17,8) 77.1551 -DE/DX = 0.0 ! ! D141 D(5,16,17,9) 25.0703 -DE/DX = 0.0 ! ! D142 D(5,16,17,18) -81.172 -DE/DX = 0.0 ! ! D143 D(5,16,17,20) 127.0929 -DE/DX = 0.0 ! ! D144 D(6,16,17,2) 29.1449 -DE/DX = 0.0 ! ! D145 D(6,16,17,3) 0.0011 -DE/DX = 0.0 ! ! D146 D(6,16,17,4) -25.5443 -DE/DX = 0.0 ! ! D147 D(6,16,17,8) 51.6097 -DE/DX = 0.0 ! ! D148 D(6,16,17,9) -0.4751 -DE/DX = 0.0 ! ! D149 D(6,16,17,18) -106.7174 -DE/DX = 0.0 ! ! D150 D(6,16,17,20) 101.5475 -DE/DX = 0.0 ! ! D151 D(7,16,17,2) -22.4645 -DE/DX = 0.0 ! ! D152 D(7,16,17,3) -51.6083 -DE/DX = 0.0 ! ! D153 D(7,16,17,4) -77.1537 -DE/DX = 0.0 ! ! D154 D(7,16,17,8) 0.0003 -DE/DX = 0.0 ! ! D155 D(7,16,17,9) -52.0845 -DE/DX = 0.0 ! ! D156 D(7,16,17,18) -158.3268 -DE/DX = 0.0 ! ! D157 D(7,16,17,20) 49.9381 -DE/DX = 0.0 ! ! D158 D(12,16,17,2) 29.622 -DE/DX = 0.0 ! ! D159 D(12,16,17,3) 0.4782 -DE/DX = 0.0 ! ! D160 D(12,16,17,4) -25.0672 -DE/DX = 0.0 ! ! D161 D(12,16,17,8) 52.0868 -DE/DX = 0.0 ! ! D162 D(12,16,17,9) 0.002 -DE/DX = 0.0 ! ! D163 D(12,16,17,18) -106.2403 -DE/DX = 0.0 ! ! D164 D(12,16,17,20) 102.0246 -DE/DX = 0.0 ! ! D165 D(15,16,17,2) 135.8643 -DE/DX = 0.0 ! ! D166 D(15,16,17,3) 106.7205 -DE/DX = 0.0 ! ! D167 D(15,16,17,4) 81.1751 -DE/DX = 0.0 ! ! D168 D(15,16,17,8) 158.3291 -DE/DX = 0.0 ! ! D169 D(15,16,17,9) 106.2443 -DE/DX = 0.0 ! ! D170 D(15,16,17,18) 0.002 -DE/DX = 0.0 ! ! D171 D(15,16,17,20) -151.7331 -DE/DX = 0.0 ! ! D172 D(19,16,17,2) -72.4075 -DE/DX = 0.0 ! ! D173 D(19,16,17,3) -101.5513 -DE/DX = 0.0 ! ! D174 D(19,16,17,4) -127.0966 -DE/DX = 0.0 ! ! D175 D(19,16,17,8) -49.9427 -DE/DX = 0.0 ! ! D176 D(19,16,17,9) -102.0275 -DE/DX = 0.0 ! ! D177 D(19,16,17,18) 151.7303 -DE/DX = 0.0 ! ! D178 D(19,16,17,20) -0.0049 -DE/DX = 0.0 ! ! D179 D(2,17,18,21) 72.6378 -DE/DX = 0.0 ! ! D180 D(2,17,18,23) -107.9439 -DE/DX = 0.0 ! ! D181 D(4,17,18,21) 93.6197 -DE/DX = 0.0 ! ! D182 D(4,17,18,23) -86.962 -DE/DX = 0.0 ! ! D183 D(8,17,18,21) 41.6685 -DE/DX = 0.0 ! ! D184 D(8,17,18,23) -138.9132 -DE/DX = 0.0 ! ! D185 D(9,17,18,21) 45.6873 -DE/DX = 0.0 ! ! D186 D(9,17,18,23) -134.8944 -DE/DX = 0.0 ! ! D187 D(16,17,18,21) -179.0953 -DE/DX = 0.0 ! ! D188 D(16,17,18,23) 0.323 -DE/DX = 0.0 ! ! D189 D(20,17,18,21) -25.4446 -DE/DX = 0.0 ! ! D190 D(20,17,18,23) 153.9737 -DE/DX = 0.0 ! ! D191 D(3,18,23,15) -53.2308 -DE/DX = 0.0 ! ! D192 D(17,18,23,15) -0.5274 -DE/DX = 0.0 ! ! D193 D(21,18,23,15) 179.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405197 -0.756246 -0.503134 2 6 0 2.401677 0.766714 -0.503292 3 6 0 1.296951 1.360018 0.302461 4 6 0 0.833903 0.700404 1.438729 5 6 0 0.837097 -0.696826 1.438833 6 6 0 1.303143 -1.354479 0.302645 7 1 0 2.363621 -1.139330 -1.557347 8 1 0 2.358239 1.149385 -1.557578 9 1 0 1.144978 2.446663 0.196132 10 1 0 0.330427 1.255085 2.245099 11 1 0 0.336166 -1.253687 2.245284 12 1 0 1.156235 -2.441848 0.196545 13 1 0 3.372692 1.137081 -0.069589 14 1 0 3.377872 -1.122033 -0.069266 15 6 0 -1.464184 -1.143338 -0.255041 16 6 0 -0.270613 -0.705263 -1.030472 17 6 0 -0.273905 0.703230 -1.030609 18 6 0 -1.469468 1.135886 -0.255230 19 1 0 0.155273 -1.349018 -1.804229 20 1 0 0.149023 1.348836 -1.804438 21 8 0 -1.956364 2.214735 0.042773 22 8 0 -1.946072 -2.224391 0.043116 23 8 0 -2.157637 -0.005293 0.202276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521064 1.490525 0.000000 4 C 2.891648 2.496749 1.393057 0.000000 5 C 2.496739 2.891662 2.394455 1.397234 0.000000 6 C 1.490532 2.521065 2.714503 2.394456 1.393065 7 H 1.122429 2.178414 3.292933 3.834206 3.391635 8 H 2.178414 1.122427 2.151846 3.391613 3.834168 9 H 3.512229 2.211496 1.102361 2.165695 3.394204 10 H 3.987845 3.475950 2.172331 1.100632 2.171804 11 H 3.475937 3.987860 3.395456 2.171807 1.100631 12 H 2.211496 3.512232 3.805944 3.394211 2.165695 13 H 2.169953 1.126118 2.120572 2.985157 3.473873 14 H 1.126117 2.169955 3.260213 3.473774 2.985080 15 C 3.896601 4.319121 3.768483 3.398447 2.892140 16 C 2.727754 3.096089 2.915364 3.048411 2.706392 17 C 3.096109 2.727789 2.162414 2.706451 3.048381 18 C 4.319103 3.896612 2.830959 2.892172 3.398371 19 H 2.665781 3.348894 3.616690 3.895824 3.377528 20 H 3.348894 2.665764 2.399351 3.377522 3.895765 21 O 5.305465 4.624659 3.373728 3.468065 4.269613 22 O 4.624649 5.305487 4.840707 4.269710 3.468070 23 O 4.677712 4.677731 3.715951 3.313025 3.312963 6 7 8 9 10 6 C 0.000000 7 H 2.151854 0.000000 8 H 3.292869 2.288721 0.000000 9 H 3.805922 4.173623 2.496084 0.000000 10 H 3.395456 4.932109 4.310863 2.506315 0.000000 11 H 2.172337 4.310877 4.932068 4.306482 2.508779 12 H 1.102367 2.496092 4.173574 4.888525 4.306489 13 H 3.260285 2.900637 1.800939 2.597754 3.824537 14 H 2.120578 1.800942 2.900701 4.218038 4.504875 15 C 2.830846 4.043280 4.643716 4.460873 3.901764 16 C 2.162265 2.721250 3.260126 3.666482 3.864399 17 C 2.915273 3.260219 2.721201 2.560797 3.376392 18 C 3.768357 4.643780 4.043220 2.959255 3.083095 19 H 2.399282 2.231977 3.340046 4.403198 4.817581 20 H 3.616587 3.340130 2.231895 2.489866 4.054682 21 O 4.840579 5.698457 4.723546 3.113781 3.316712 22 O 3.373648 4.723589 5.698392 5.603280 4.705096 23 O 3.715828 4.982378 4.982319 4.113319 3.457187 11 12 13 14 15 11 H 0.000000 12 H 2.506306 0.000000 13 H 4.504986 4.218086 0.000000 14 H 3.824454 2.597738 2.259120 0.000000 15 C 3.083028 2.959164 5.350708 4.845665 0.000000 16 C 3.376319 2.560702 4.194186 3.795927 1.489233 17 C 3.864348 3.666433 3.795980 4.194192 2.329825 18 C 3.901660 4.460785 4.845718 5.350654 2.279231 19 H 4.054673 2.489840 4.420571 3.666984 2.250540 20 H 4.817510 4.403147 3.666959 4.420576 3.348731 21 O 4.704966 5.603186 5.438088 6.292905 3.406992 22 O 3.316689 3.113701 6.292968 5.438033 1.220569 23 O 3.457083 4.113221 5.653625 5.653557 1.408958 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329825 1.489219 0.000000 19 H 1.092931 2.234816 3.348720 0.000000 20 H 2.234825 1.092926 2.250534 2.697861 0.000000 21 O 3.538362 2.503490 1.220569 4.535500 2.931659 22 O 2.503498 3.538360 3.406996 2.931657 4.535507 23 O 2.360188 2.360182 1.408964 3.343832 3.343837 21 22 23 21 O 0.000000 22 O 4.439138 0.000000 23 O 2.234833 2.234835 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 -2.401669 0.761555 -0.515764 2 6 0 -2.401718 -0.761410 -0.515816 3 6 0 -1.303499 -1.357245 0.296931 4 6 0 -0.846091 -0.698640 1.436065 5 6 0 -0.846010 0.698593 1.436073 6 6 0 -1.303327 1.357258 0.296927 7 1 0 -2.352537 1.144467 -1.569715 8 1 0 -2.352519 -1.144254 -1.569786 9 1 0 -1.153405 -2.444251 0.191624 10 1 0 -0.349022 -1.254443 2.245630 11 1 0 -0.348879 1.254335 2.245641 12 1 0 -1.153202 2.444273 0.191698 13 1 0 -3.376320 -1.129468 -0.088236 14 1 0 -3.376205 1.129652 -0.088069 15 6 0 1.466965 1.139592 -0.243255 16 6 0 0.277292 0.704262 -1.026186 17 6 0 0.277283 -0.704235 -1.026225 18 6 0 1.466906 -1.139638 -0.243287 19 1 0 -0.142187 1.348960 -1.802654 20 1 0 -0.142261 -1.348901 -1.802676 21 8 0 1.949379 -2.219605 0.057846 22 8 0 1.949494 2.219533 0.057880 23 8 0 2.154846 -0.000044 0.218495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577955 0.8581288 0.6509742 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083396 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150363 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847283 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678889 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206931 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678881 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826736 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265271 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken atomic charges: 1 1 C -0.140039 2 C -0.140042 3 C -0.083396 4 C -0.150363 5 C -0.150346 6 C -0.083421 7 H 0.090104 8 H 0.090105 9 H 0.138726 10 H 0.152717 11 H 0.152717 12 H 0.138724 13 H 0.099378 14 H 0.099376 15 C 0.321111 16 C -0.206869 17 C -0.206931 18 C 0.321119 19 H 0.173264 20 H 0.173267 21 O -0.265271 22 O -0.265269 23 O -0.258664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049442 3 C 0.055331 4 C 0.002354 5 C 0.002371 6 C 0.055303 15 C 0.321111 16 C -0.033605 17 C -0.033664 18 C 0.321119 21 O -0.265271 22 O -0.265269 23 O -0.258664 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041886 2 C -0.041919 3 C -0.066399 4 C -0.189039 5 C -0.188941 6 C -0.066552 7 H 0.036084 8 H 0.036087 9 H 0.098162 10 H 0.147452 11 H 0.147453 12 H 0.098173 13 H 0.050502 14 H 0.050496 15 C 1.114970 16 C -0.150636 17 C -0.150818 18 C 1.115018 19 H 0.116788 20 H 0.116801 21 O -0.711029 22 O -0.711020 23 O -0.809749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044694 2 C 0.044671 3 C 0.031763 4 C -0.041587 5 C -0.041488 6 C 0.031622 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114970 16 C -0.033848 17 C -0.034017 18 C 1.115018 19 H 0.000000 20 H 0.000000 21 O -0.711029 22 O -0.711020 23 O -0.809749 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1662 N-N= 4.686246960908D+02 E-N=-8.394527148858D+02 KE=-4.711712217852D+01 Exact polarizability: 98.590 0.001 121.592 -0.852 0.001 82.629 Approx polarizability: 66.327 0.002 116.026 -0.818 0.002 72.227 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.4920 -1.5600 -1.2752 -0.4955 -0.0104 0.5172 Low frequencies --- 1.1797 62.4284 111.7461 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.4920 62.4284 111.7461 Red. masses -- 6.7024 4.3327 6.8011 Frc consts -- 2.5685 0.0099 0.0500 IR Inten -- 71.5362 1.5334 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 9 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 10 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 11 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6141 166.3816 188.0553 Red. masses -- 7.1832 15.5205 2.2256 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9930 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 5 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 7 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 9 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 10 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 11 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 13 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7954 241.4271 340.3478 Red. masses -- 4.0735 3.2212 3.0426 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6950 0.6167 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 8 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 9 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 10 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 11 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 13 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2960 447.5168 492.3806 Red. masses -- 10.8460 7.7051 2.1133 Frc consts -- 0.9834 0.9092 0.3019 IR Inten -- 18.4967 0.2205 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 5 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 6 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 7 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 8 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 9 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 10 1 0.07 0.00 0.01 0.11 0.06 -0.02 0.53 0.06 -0.26 11 1 0.07 0.00 0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 13 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 14 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 15 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 19 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 20 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 21 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 22 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6596 583.2067 600.5856 Red. masses -- 6.4139 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8655 0.8281 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 8 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 9 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 10 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 11 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 12 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 13 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 14 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 18 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 19 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8542 698.3418 732.3044 Red. masses -- 7.2713 12.1322 5.9001 Frc consts -- 1.9685 3.4860 1.8642 IR Inten -- 6.6285 1.3987 5.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 2 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 8 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 9 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 10 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 11 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 13 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 19 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 20 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 21 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 22 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 23 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3510 800.3253 801.8364 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2968 0.9707 62.5107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 10 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 11 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 12 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 13 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6907 895.8301 974.0011 Red. masses -- 1.5252 1.1396 1.5953 Frc consts -- 0.6954 0.5388 0.8917 IR Inten -- 1.6595 15.7506 0.1906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 9 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 10 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 11 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 12 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 13 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 14 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 20 1 -0.01 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7569 982.9036 995.1577 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7834 6.1705 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.04 -0.08 2 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 -0.04 0.06 -0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.07 0.04 0.06 0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 7 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 9 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 0.26 -0.06 -0.14 10 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 11 1 -0.19 0.01 0.15 -0.49 0.03 0.26 0.10 0.08 0.02 12 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 -0.26 -0.06 0.14 13 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 14 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 -0.34 0.15 0.31 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 0.33 0.15 -0.31 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7427 1060.4008 1071.3759 Red. masses -- 2.1777 1.6519 1.9843 Frc consts -- 1.4382 1.0944 1.3420 IR Inten -- 1.7679 2.3186 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 7 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 8 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 9 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 10 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 11 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 12 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 13 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 14 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 20 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0698 1099.5491 1099.7045 Red. masses -- 1.5980 2.3341 1.7799 Frc consts -- 1.1270 1.6626 1.2683 IR Inten -- 5.1857 7.7839 13.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 1 0.06 0.05 0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 8 1 0.06 -0.05 0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 9 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 10 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 11 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 12 1 0.03 -0.03 -0.16 0.03 0.00 0.05 -0.05 0.11 0.16 13 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 14 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 19 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 20 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 21 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4631 1170.7344 1182.0105 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6754 1.5635 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 8 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 10 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 11 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 13 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 20 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5399 1204.0980 1208.9287 Red. masses -- 1.4138 1.1490 3.0710 Frc consts -- 1.2026 0.9815 2.6445 IR Inten -- 1.1220 32.9736 234.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 7 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 8 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 9 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 10 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 11 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 12 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 13 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 14 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 16 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 17 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 19 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 20 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4220 1306.5561 1335.6741 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8636 1.3891 IR Inten -- 2.6942 10.9735 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 7 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 8 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 10 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 11 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 12 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 13 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 14 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4351 1391.4935 1403.8598 Red. masses -- 1.1131 8.0449 1.4329 Frc consts -- 1.2698 9.1777 1.6638 IR Inten -- 2.6456 207.5944 10.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 2 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 3 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 6 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 7 1 -0.44 0.24 0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 8 1 0.44 0.24 -0.08 -0.15 -0.05 0.01 0.48 0.12 -0.03 9 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 10 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 11 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 12 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 13 1 0.07 0.25 0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 14 1 -0.07 0.25 -0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 19 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 20 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2400 1441.4069 1480.0191 Red. masses -- 2.1030 2.3167 5.6585 Frc consts -- 2.4572 2.8359 7.3028 IR Inten -- 1.5195 3.1191 98.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 8 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 9 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 10 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 11 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 12 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 13 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9621 1672.4926 1695.3569 Red. masses -- 4.5393 9.5412 8.4342 Frc consts -- 6.3837 15.7247 14.2830 IR Inten -- 2.7991 13.5519 18.2372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 7 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 9 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 10 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 11 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 12 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 13 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3501 2175.7788 2985.5581 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7720 199.8210 0.5080 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 0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0757 3078.3924 3079.2814 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2911 6.3381 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 8 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.54 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4762 3165.4439 3179.5141 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6517 10.5186 46.0521 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 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.09 0.66 0.07 -0.10 0.68 0.07 0.02 -0.16 -0.02 10 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.31 -0.35 0.51 11 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 12 1 0.10 0.69 -0.07 -0.09 -0.66 0.07 -0.02 -0.16 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8850 3220.1816 3226.9921 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8667 52.8059 86.2527 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 11 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.41 0.50 20 1 0.01 0.02 0.02 -0.27 -0.41 -0.50 0.27 0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.844662103.112162772.36995 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85813 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.3 (Joules/Mol) 116.08874 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.78 163.47 239.39 270.57 (Kelvin) 319.11 347.36 489.68 564.43 643.88 708.43 790.84 839.10 864.11 975.28 1004.76 1053.62 1112.68 1151.49 1153.66 1265.68 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.12 1582.00 1582.23 1676.84 1684.42 1700.65 1728.75 1732.43 1739.38 1784.69 1879.84 1921.73 2001.96 2002.05 2019.84 2026.14 2073.86 2129.41 2222.85 2406.34 2439.24 3020.49 3130.46 4295.55 4327.94 4429.11 4430.39 4552.97 4554.36 4574.61 4589.53 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339923D-68 -68.468619 -157.654822 Total V=0 0.421619D+17 16.624920 38.280294 Vib (Bot) 0.351528D-82 -82.454041 -189.857445 Vib (Bot) 1 0.330688D+01 0.519419 1.196005 Vib (Bot) 2 0.183215D+01 0.262960 0.605488 Vib (Bot) 3 0.180129D+01 0.255584 0.588504 Vib (Bot) 4 0.121264D+01 0.083733 0.192803 Vib (Bot) 5 0.106501D+01 0.027355 0.062987 Vib (Bot) 6 0.891156D+00 -0.050046 -0.115235 Vib (Bot) 7 0.811645D+00 -0.090634 -0.208693 Vib (Bot) 8 0.545455D+00 -0.263241 -0.606136 Vib (Bot) 9 0.456889D+00 -0.340190 -0.783315 Vib (Bot) 10 0.383969D+00 -0.415704 -0.957194 Vib (Bot) 11 0.336043D+00 -0.473605 -1.090515 Vib (Bot) 12 0.285602D+00 -0.544239 -1.253157 Vib (Bot) 13 0.260444D+00 -0.584286 -1.345369 Vib (Bot) 14 0.248474D+00 -0.604719 -1.392417 Vib (V=0) 0.436013D+03 2.639499 6.077671 Vib (V=0) 1 0.384447D+01 0.584836 1.346635 Vib (V=0) 2 0.239915D+01 0.380057 0.875113 Vib (V=0) 3 0.236940D+01 0.374638 0.862636 Vib (V=0) 4 0.181168D+01 0.258082 0.594255 Vib (V=0) 5 0.167654D+01 0.224415 0.516734 Vib (V=0) 6 0.152184D+01 0.182369 0.419921 Vib (V=0) 7 0.145329D+01 0.162353 0.373832 Vib (V=0) 8 0.123995D+01 0.093403 0.215068 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113042D+01 0.053241 0.122591 Vib (V=0) 11 0.110243D+01 0.042352 0.097519 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106376D+01 0.026846 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103539D+07 6.015106 13.850293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003175 -0.000000520 0.000000036 2 6 0.000006678 0.000000104 0.000002290 3 6 -0.000013957 -0.000003899 -0.000014440 4 6 -0.000002032 -0.000004699 0.000003759 5 6 -0.000002124 0.000005269 0.000002400 6 6 -0.000004252 -0.000001549 -0.000008355 7 1 0.000000178 -0.000000020 -0.000000122 8 1 0.000000402 0.000000594 -0.000001591 9 1 0.000002107 0.000003455 0.000002790 10 1 0.000001041 0.000000504 0.000000089 11 1 0.000001135 -0.000000286 0.000000297 12 1 0.000000223 -0.000000394 0.000001213 13 1 0.000000417 0.000000160 -0.000000554 14 1 0.000000296 -0.000000158 -0.000000407 15 6 -0.000002361 -0.000000862 -0.000001287 16 6 0.000003824 -0.000008235 0.000005843 17 6 0.000010657 0.000007680 0.000010380 18 6 -0.000005454 0.000002311 -0.000000561 19 1 -0.000000419 -0.000000072 -0.000000486 20 1 -0.000000163 0.000000805 -0.000001510 21 8 0.000000230 -0.000000106 0.000000013 22 8 0.000000343 0.000000065 0.000000153 23 8 0.000000053 -0.000000145 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014440 RMS 0.000004036 1|1|UNPC-CHWS-131|Freq|RAM1|ZDO|C10H10O3|AM4010|05-Dec-2012|0||# opt=( calcall,ts) freq am1||Maleicadduct_opt_endonew2||0,1|C,2.405197203,-0. 7562462366,-0.5031338929|C,2.4016767225,0.7667144575,-0.503291824|C,1. 2969510353,1.360017754,0.3024605433|C,0.8339025124,0.7004044378,1.4387 286903|C,0.8370968491,-0.6968255196,1.4388332665|C,1.3031429675,-1.354 4785831,0.3026449115|H,2.3636213828,-1.1393297506,-1.55734722|H,2.3582 386538,1.1493847626,-1.5575780922|H,1.1449777699,2.4466631326,0.196132 2418|H,0.330427267,1.2550850094,2.2450986216|H,0.3361663378,-1.2536871 357,2.2452840737|H,1.1562348632,-2.4418484943,0.196545195|H,3.37269249 79,1.137080791,-0.0695888474|H,3.3778723627,-1.1220331859,-0.069265634 1|C,-1.4641836658,-1.1433383609,-0.2550407523|C,-0.270612728,-0.705262 994,-1.0304719975|C,-0.2739053677,0.7032304509,-1.030608978|C,-1.46946 81831,1.13588625,-0.2552304974|H,0.1552730192,-1.349017515,-1.80422949 07|H,0.1490226318,1.3488362609,-1.8044382192|O,-1.9563638293,2.2147354 684,0.0427732637|O,-1.9460719563,-2.2243908336,0.0431155567|O,-2.15763 73458,-0.0052931658,0.2022760816||Version=EM64W-G09RevC.01|State=1-A|H F=-0.0515048|RMSD=1.929e-009|RMSF=4.036e-006|ZeroPoint=0.1849992|Therm al=0.1951883|Dipole=2.309121,0.0052907,-0.7438662|DipoleDeriv=-0.04492 77,0.0393832,0.0405839,0.0256781,-0.0716328,-0.0340153,0.0137638,0.004 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File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 13:03:56 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Labs\3rdyearlab\DielsAlder\Maleicadduct_opt_endonew2.chk ------------------------- Maleicadduct_opt_endonew2 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.405197203,-0.7562462366,-0.5031338929 C,0,2.4016767225,0.7667144575,-0.503291824 C,0,1.2969510353,1.360017754,0.3024605433 C,0,0.8339025124,0.7004044378,1.4387286903 C,0,0.8370968491,-0.6968255196,1.4388332665 C,0,1.3031429675,-1.3544785831,0.3026449115 H,0,2.3636213828,-1.1393297506,-1.55734722 H,0,2.3582386538,1.1493847626,-1.5575780922 H,0,1.1449777699,2.4466631326,0.1961322418 H,0,0.330427267,1.2550850094,2.2450986216 H,0,0.3361663378,-1.2536871357,2.2452840737 H,0,1.1562348632,-2.4418484943,0.196545195 H,0,3.3726924979,1.137080791,-0.0695888474 H,0,3.3778723627,-1.1220331859,-0.0692656341 C,0,-1.4641836658,-1.1433383609,-0.2550407523 C,0,-0.270612728,-0.705262994,-1.0304719975 C,0,-0.2739053677,0.7032304509,-1.030608978 C,0,-1.4694681831,1.13588625,-0.2552304974 H,0,0.1552730192,-1.349017515,-1.8042294907 H,0,0.1490226318,1.3488362609,-1.8044382192 O,0,-1.9563638293,2.2147354684,0.0427732637 O,0,-1.9460719563,-2.2243908336,0.0431155567 O,0,-2.1576373458,-0.0052931658,0.2022760816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.7278 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.6658 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(2,13) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.7278 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.6658 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.1624 calculate D2E/DX2 analytically ! ! R15 R(3,18) 2.831 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.3994 calculate D2E/DX2 analytically ! ! R17 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(4,17) 2.7065 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R21 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.7064 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.1623 calculate D2E/DX2 analytically ! ! R25 R(6,19) 2.3993 calculate D2E/DX2 analytically ! ! R26 R(7,16) 2.7212 calculate D2E/DX2 analytically ! ! R27 R(8,17) 2.7212 calculate D2E/DX2 analytically ! ! R28 R(9,17) 2.5608 calculate D2E/DX2 analytically ! ! R29 R(12,16) 2.5607 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R31 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R32 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R36 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.2206 calculate D2E/DX2 analytically ! ! R38 R(18,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9448 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.0781 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.798 calculate D2E/DX2 analytically ! ! A5 A(2,1,19) 102.7302 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.0826 calculate D2E/DX2 analytically ! ! A7 A(6,1,14) 107.4562 calculate D2E/DX2 analytically ! ! A8 A(7,1,14) 106.4391 calculate D2E/DX2 analytically ! ! A9 A(7,1,19) 55.5585 calculate D2E/DX2 analytically ! ! A10 A(14,1,16) 158.1019 calculate D2E/DX2 analytically ! ! A11 A(14,1,19) 147.6523 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 113.5598 calculate D2E/DX2 analytically ! ! A13 A(1,2,8) 109.9449 calculate D2E/DX2 analytically ! ! A14 A(1,2,13) 109.0779 calculate D2E/DX2 analytically ! ! A15 A(1,2,17) 88.7975 calculate D2E/DX2 analytically ! ! A16 A(1,2,20) 102.7309 calculate D2E/DX2 analytically ! ! A17 A(3,2,8) 110.0826 calculate D2E/DX2 analytically ! ! A18 A(3,2,13) 107.4561 calculate D2E/DX2 analytically ! ! A19 A(8,2,13) 106.4389 calculate D2E/DX2 analytically ! ! A20 A(8,2,20) 55.555 calculate D2E/DX2 analytically ! ! A21 A(13,2,17) 158.1053 calculate D2E/DX2 analytically ! ! A22 A(13,2,20) 147.6511 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 119.9219 calculate D2E/DX2 analytically ! ! A24 A(2,3,9) 116.2578 calculate D2E/DX2 analytically ! ! A25 A(2,3,18) 125.8921 calculate D2E/DX2 analytically ! ! A26 A(4,3,9) 119.9736 calculate D2E/DX2 analytically ! ! A27 A(4,3,18) 78.3681 calculate D2E/DX2 analytically ! ! A28 A(4,3,20) 123.7113 calculate D2E/DX2 analytically ! ! A29 A(9,3,18) 85.6599 calculate D2E/DX2 analytically ! ! A30 A(9,3,20) 81.6012 calculate D2E/DX2 analytically ! ! A31 A(18,3,20) 50.1425 calculate D2E/DX2 analytically ! ! A32 A(3,4,5) 118.2162 calculate D2E/DX2 analytically ! ! A33 A(3,4,10) 120.7315 calculate D2E/DX2 analytically ! ! A34 A(5,4,10) 120.3284 calculate D2E/DX2 analytically ! ! A35 A(5,4,17) 90.1174 calculate D2E/DX2 analytically ! ! A36 A(10,4,17) 118.7304 calculate D2E/DX2 analytically ! ! A37 A(4,5,6) 118.2158 calculate D2E/DX2 analytically ! ! A38 A(4,5,11) 120.3287 calculate D2E/DX2 analytically ! ! A39 A(4,5,16) 90.1211 calculate D2E/DX2 analytically ! ! A40 A(6,5,11) 120.7315 calculate D2E/DX2 analytically ! ! A41 A(11,5,16) 118.7291 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 119.9201 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 116.2569 calculate D2E/DX2 analytically ! ! A44 A(5,6,12) 119.9725 calculate D2E/DX2 analytically ! ! A45 A(5,6,19) 123.7158 calculate D2E/DX2 analytically ! ! A46 A(12,6,19) 81.6031 calculate D2E/DX2 analytically ! ! A47 A(16,15,22) 134.7613 calculate D2E/DX2 analytically ! ! A48 A(16,15,23) 109.0181 calculate D2E/DX2 analytically ! ! A49 A(22,15,23) 116.2184 calculate D2E/DX2 analytically ! ! A50 A(1,16,5) 54.702 calculate D2E/DX2 analytically ! ! A51 A(1,16,12) 49.3143 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 132.8471 calculate D2E/DX2 analytically ! ! A53 A(1,16,17) 91.2034 calculate D2E/DX2 analytically ! ! A54 A(5,16,7) 77.3465 calculate D2E/DX2 analytically ! ! A55 A(5,16,12) 48.4599 calculate D2E/DX2 analytically ! ! A56 A(5,16,15) 81.5976 calculate D2E/DX2 analytically ! ! A57 A(5,16,17) 89.8813 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 119.2283 calculate D2E/DX2 analytically ! ! A59 A(6,16,7) 50.7226 calculate D2E/DX2 analytically ! ! A60 A(6,16,15) 100.0194 calculate D2E/DX2 analytically ! ! A61 A(6,16,17) 107.5783 calculate D2E/DX2 analytically ! ! A62 A(7,16,12) 56.3036 calculate D2E/DX2 analytically ! ! A63 A(7,16,15) 146.0711 calculate D2E/DX2 analytically ! ! A64 A(7,16,17) 99.3087 calculate D2E/DX2 analytically ! ! A65 A(7,16,19) 52.5377 calculate D2E/DX2 analytically ! ! A66 A(12,16,15) 89.8621 calculate D2E/DX2 analytically ! ! A67 A(12,16,17) 132.8058 calculate D2E/DX2 analytically ! ! A68 A(12,16,19) 73.8982 calculate D2E/DX2 analytically ! ! A69 A(15,16,17) 106.998 calculate D2E/DX2 analytically ! ! A70 A(15,16,19) 120.5091 calculate D2E/DX2 analytically ! ! A71 A(17,16,19) 126.1468 calculate D2E/DX2 analytically ! ! A72 A(2,17,4) 54.7012 calculate D2E/DX2 analytically ! ! A73 A(2,17,9) 49.3131 calculate D2E/DX2 analytically ! ! A74 A(2,17,16) 91.2011 calculate D2E/DX2 analytically ! ! A75 A(2,17,18) 132.8464 calculate D2E/DX2 analytically ! ! A76 A(3,17,8) 50.7224 calculate D2E/DX2 analytically ! ! A77 A(3,17,16) 107.576 calculate D2E/DX2 analytically ! ! A78 A(4,17,8) 77.3458 calculate D2E/DX2 analytically ! ! A79 A(4,17,9) 48.4585 calculate D2E/DX2 analytically ! ! A80 A(4,17,16) 89.8803 calculate D2E/DX2 analytically ! ! A81 A(4,17,18) 81.597 calculate D2E/DX2 analytically ! ! A82 A(4,17,20) 119.224 calculate D2E/DX2 analytically ! ! A83 A(8,17,9) 56.3031 calculate D2E/DX2 analytically ! ! A84 A(8,17,16) 99.3063 calculate D2E/DX2 analytically ! ! A85 A(8,17,18) 146.0713 calculate D2E/DX2 analytically ! ! A86 A(8,17,20) 52.5356 calculate D2E/DX2 analytically ! ! A87 A(9,17,16) 132.8025 calculate D2E/DX2 analytically ! ! A88 A(9,17,18) 89.8628 calculate D2E/DX2 analytically ! ! A89 A(9,17,20) 73.8951 calculate D2E/DX2 analytically ! ! A90 A(16,17,18) 106.9987 calculate D2E/DX2 analytically ! ! A91 A(16,17,20) 126.1482 calculate D2E/DX2 analytically ! ! A92 A(18,17,20) 120.5102 calculate D2E/DX2 analytically ! ! A93 A(3,18,21) 105.7677 calculate D2E/DX2 analytically ! ! A94 A(3,18,23) 118.5186 calculate D2E/DX2 analytically ! ! A95 A(17,18,21) 134.7618 calculate D2E/DX2 analytically ! ! A96 A(17,18,23) 109.0181 calculate D2E/DX2 analytically ! ! A97 A(21,18,23) 116.2179 calculate D2E/DX2 analytically ! ! A98 A(15,23,18) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -123.8251 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.8124 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,17) -47.2854 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,20) -66.1613 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,3) 123.8355 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,8) 0.005 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,13) -116.3574 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,17) 76.5448 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,20) 57.6689 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,3) -119.8018 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,8) 116.3677 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,13) 0.0053 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,17) -167.0925 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,20) 174.0316 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,3) 47.291 calculate D2E/DX2 analytically ! ! D17 D(16,1,2,8) -76.5394 calculate D2E/DX2 analytically ! ! D18 D(16,1,2,13) 167.0981 calculate D2E/DX2 analytically ! ! D19 D(16,1,2,17) 0.0003 calculate D2E/DX2 analytically ! ! D20 D(16,1,2,20) -18.8756 calculate D2E/DX2 analytically ! ! D21 D(19,1,2,3) 66.1681 calculate D2E/DX2 analytically ! ! D22 D(19,1,2,8) -57.6624 calculate D2E/DX2 analytically ! ! D23 D(19,1,2,13) -174.0248 calculate D2E/DX2 analytically ! ! D24 D(19,1,2,17) 18.8774 calculate D2E/DX2 analytically ! ! D25 D(19,1,2,20) 0.0015 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,5) -32.2183 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,12) 169.8692 calculate D2E/DX2 analytically ! ! D28 D(7,1,6,5) -155.9734 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,12) 46.1141 calculate D2E/DX2 analytically ! ! D30 D(14,1,6,5) 88.5063 calculate D2E/DX2 analytically ! ! D31 D(14,1,6,12) -69.4061 calculate D2E/DX2 analytically ! ! D32 D(2,1,16,5) -89.003 calculate D2E/DX2 analytically ! ! D33 D(2,1,16,12) -151.432 calculate D2E/DX2 analytically ! ! D34 D(2,1,16,15) -114.7282 calculate D2E/DX2 analytically ! ! D35 D(2,1,16,17) -0.0007 calculate D2E/DX2 analytically ! ! D36 D(14,1,16,5) 56.5235 calculate D2E/DX2 analytically ! ! D37 D(14,1,16,12) -5.9055 calculate D2E/DX2 analytically ! ! D38 D(14,1,16,15) 30.7982 calculate D2E/DX2 analytically ! ! D39 D(14,1,16,17) 145.5258 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,4) 32.2095 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,9) -169.8673 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,18) -65.2219 calculate D2E/DX2 analytically ! ! D43 D(8,2,3,4) 155.9651 calculate D2E/DX2 analytically ! ! D44 D(8,2,3,9) -46.1117 calculate D2E/DX2 analytically ! ! D45 D(8,2,3,18) 58.5336 calculate D2E/DX2 analytically ! ! D46 D(13,2,3,4) -88.515 calculate D2E/DX2 analytically ! ! D47 D(13,2,3,9) 69.4082 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,18) 174.0535 calculate D2E/DX2 analytically ! ! D49 D(1,2,17,4) 89.0021 calculate D2E/DX2 analytically ! ! D50 D(1,2,17,9) 151.43 calculate D2E/DX2 analytically ! ! D51 D(1,2,17,16) -0.0007 calculate D2E/DX2 analytically ! ! D52 D(1,2,17,18) 114.7252 calculate D2E/DX2 analytically ! ! D53 D(13,2,17,4) -56.5335 calculate D2E/DX2 analytically ! ! D54 D(13,2,17,9) 5.8944 calculate D2E/DX2 analytically ! ! D55 D(13,2,17,16) -145.5362 calculate D2E/DX2 analytically ! ! D56 D(13,2,17,18) -30.8103 calculate D2E/DX2 analytically ! ! D57 D(2,3,4,5) -33.6772 calculate D2E/DX2 analytically ! ! D58 D(2,3,4,10) 156.039 calculate D2E/DX2 analytically ! ! D59 D(9,3,4,5) 169.2218 calculate D2E/DX2 analytically ! ! D60 D(9,3,4,10) -1.0621 calculate D2E/DX2 analytically ! ! D61 D(18,3,4,5) 91.2219 calculate D2E/DX2 analytically ! ! D62 D(18,3,4,10) -79.0619 calculate D2E/DX2 analytically ! ! D63 D(20,3,4,5) 68.7296 calculate D2E/DX2 analytically ! ! D64 D(20,3,4,10) -101.5543 calculate D2E/DX2 analytically ! ! D65 D(2,3,18,21) -142.6979 calculate D2E/DX2 analytically ! ! D66 D(2,3,18,23) 84.7794 calculate D2E/DX2 analytically ! ! D67 D(4,3,18,21) 98.6379 calculate D2E/DX2 analytically ! ! D68 D(4,3,18,23) -33.8848 calculate D2E/DX2 analytically ! ! D69 D(9,3,18,21) -23.1763 calculate D2E/DX2 analytically ! ! D70 D(9,3,18,23) -155.699 calculate D2E/DX2 analytically ! ! D71 D(20,3,18,21) -105.8535 calculate D2E/DX2 analytically ! ! D72 D(20,3,18,23) 121.6238 calculate D2E/DX2 analytically ! ! D73 D(17,3,20,2) -115.2538 calculate D2E/DX2 analytically ! ! D74 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D75 D(3,4,5,11) -170.3246 calculate D2E/DX2 analytically ! ! D76 D(3,4,5,16) -46.3986 calculate D2E/DX2 analytically ! ! D77 D(10,4,5,6) 170.3235 calculate D2E/DX2 analytically ! ! D78 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(10,4,5,16) 123.9258 calculate D2E/DX2 analytically ! ! D80 D(17,4,5,6) 46.3988 calculate D2E/DX2 analytically ! ! D81 D(17,4,5,11) -123.9248 calculate D2E/DX2 analytically ! ! D82 D(17,4,5,16) 0.0011 calculate D2E/DX2 analytically ! ! D83 D(5,4,17,2) -91.5587 calculate D2E/DX2 analytically ! ! D84 D(5,4,17,8) -99.5696 calculate D2E/DX2 analytically ! ! D85 D(5,4,17,9) -155.4609 calculate D2E/DX2 analytically ! ! D86 D(5,4,17,16) -0.0022 calculate D2E/DX2 analytically ! ! D87 D(5,4,17,18) 107.2053 calculate D2E/DX2 analytically ! ! D88 D(5,4,17,20) -132.4361 calculate D2E/DX2 analytically ! ! D89 D(10,4,17,2) 143.2035 calculate D2E/DX2 analytically ! ! D90 D(10,4,17,8) 135.1927 calculate D2E/DX2 analytically ! ! D91 D(10,4,17,9) 79.3013 calculate D2E/DX2 analytically ! ! D92 D(10,4,17,16) -125.24 calculate D2E/DX2 analytically ! ! D93 D(10,4,17,18) -18.0325 calculate D2E/DX2 analytically ! ! D94 D(10,4,17,20) 102.3261 calculate D2E/DX2 analytically ! ! D95 D(4,5,6,1) 33.6812 calculate D2E/DX2 analytically ! ! D96 D(4,5,6,12) -169.2289 calculate D2E/DX2 analytically ! ! D97 D(4,5,6,19) -68.7317 calculate D2E/DX2 analytically ! ! D98 D(11,5,6,1) -156.0358 calculate D2E/DX2 analytically ! ! D99 D(11,5,6,12) 1.0542 calculate D2E/DX2 analytically ! ! D100 D(11,5,6,19) 101.5513 calculate D2E/DX2 analytically ! ! D101 D(4,5,16,1) 91.5565 calculate D2E/DX2 analytically ! ! D102 D(4,5,16,7) 99.5674 calculate D2E/DX2 analytically ! ! D103 D(4,5,16,12) 155.4594 calculate D2E/DX2 analytically ! ! D104 D(4,5,16,15) -107.2087 calculate D2E/DX2 analytically ! ! D105 D(4,5,16,17) -0.0022 calculate D2E/DX2 analytically ! ! D106 D(4,5,16,19) 132.433 calculate D2E/DX2 analytically ! ! D107 D(11,5,16,1) -143.2033 calculate D2E/DX2 analytically ! ! D108 D(11,5,16,7) -135.1923 calculate D2E/DX2 analytically ! ! D109 D(11,5,16,12) -79.3004 calculate D2E/DX2 analytically ! ! D110 D(11,5,16,15) 18.0315 calculate D2E/DX2 analytically ! ! D111 D(11,5,16,17) 125.2381 calculate D2E/DX2 analytically ! ! D112 D(11,5,16,19) -102.3268 calculate D2E/DX2 analytically ! ! D113 D(16,6,19,1) 115.2562 calculate D2E/DX2 analytically ! ! D114 D(22,15,16,1) -72.638 calculate D2E/DX2 analytically ! ! D115 D(22,15,16,5) -93.6217 calculate D2E/DX2 analytically ! ! D116 D(22,15,16,6) -68.902 calculate D2E/DX2 analytically ! ! D117 D(22,15,16,7) -41.6675 calculate D2E/DX2 analytically ! ! D118 D(22,15,16,12) -45.6876 calculate D2E/DX2 analytically ! ! D119 D(22,15,16,17) 179.092 calculate D2E/DX2 analytically ! ! D120 D(22,15,16,19) 25.4478 calculate D2E/DX2 analytically ! ! D121 D(23,15,16,1) 107.9436 calculate D2E/DX2 analytically ! ! D122 D(23,15,16,5) 86.96 calculate D2E/DX2 analytically ! ! D123 D(23,15,16,6) 111.6796 calculate D2E/DX2 analytically ! ! D124 D(23,15,16,7) 138.9141 calculate D2E/DX2 analytically ! ! D125 D(23,15,16,12) 134.894 calculate D2E/DX2 analytically ! ! D126 D(23,15,16,17) -0.3264 calculate D2E/DX2 analytically ! ! D127 D(23,15,16,19) -153.9706 calculate D2E/DX2 analytically ! ! D128 D(16,15,23,18) 0.5287 calculate D2E/DX2 analytically ! ! D129 D(22,15,23,18) -179.011 calculate D2E/DX2 analytically ! ! D130 D(1,16,17,2) 0.0004 calculate D2E/DX2 analytically ! ! D131 D(1,16,17,3) -29.1435 calculate D2E/DX2 analytically ! ! D132 D(1,16,17,4) -54.6888 calculate D2E/DX2 analytically ! ! D133 D(1,16,17,8) 22.4652 calculate D2E/DX2 analytically ! ! D134 D(1,16,17,9) -29.6197 calculate D2E/DX2 analytically ! ! D135 D(1,16,17,18) -135.8619 calculate D2E/DX2 analytically ! ! D136 D(1,16,17,20) 72.403 calculate D2E/DX2 analytically ! ! D137 D(5,16,17,2) 54.6903 calculate D2E/DX2 analytically ! ! D138 D(5,16,17,3) 25.5465 calculate D2E/DX2 analytically ! ! D139 D(5,16,17,4) 0.0011 calculate D2E/DX2 analytically ! ! D140 D(5,16,17,8) 77.1551 calculate D2E/DX2 analytically ! ! D141 D(5,16,17,9) 25.0703 calculate D2E/DX2 analytically ! ! D142 D(5,16,17,18) -81.172 calculate D2E/DX2 analytically ! ! D143 D(5,16,17,20) 127.0929 calculate D2E/DX2 analytically ! ! D144 D(6,16,17,2) 29.1449 calculate D2E/DX2 analytically ! ! D145 D(6,16,17,3) 0.0011 calculate D2E/DX2 analytically ! ! D146 D(6,16,17,4) -25.5443 calculate D2E/DX2 analytically ! ! D147 D(6,16,17,8) 51.6097 calculate D2E/DX2 analytically ! ! D148 D(6,16,17,9) -0.4751 calculate D2E/DX2 analytically ! ! D149 D(6,16,17,18) -106.7174 calculate D2E/DX2 analytically ! ! D150 D(6,16,17,20) 101.5475 calculate D2E/DX2 analytically ! ! D151 D(7,16,17,2) -22.4645 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,3) -51.6083 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,4) -77.1537 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,8) 0.0003 calculate D2E/DX2 analytically ! ! D155 D(7,16,17,9) -52.0845 calculate D2E/DX2 analytically ! ! D156 D(7,16,17,18) -158.3268 calculate D2E/DX2 analytically ! ! D157 D(7,16,17,20) 49.9381 calculate D2E/DX2 analytically ! ! D158 D(12,16,17,2) 29.622 calculate D2E/DX2 analytically ! ! D159 D(12,16,17,3) 0.4782 calculate D2E/DX2 analytically ! ! D160 D(12,16,17,4) -25.0672 calculate D2E/DX2 analytically ! ! D161 D(12,16,17,8) 52.0868 calculate D2E/DX2 analytically ! ! D162 D(12,16,17,9) 0.002 calculate D2E/DX2 analytically ! ! D163 D(12,16,17,18) -106.2403 calculate D2E/DX2 analytically ! ! D164 D(12,16,17,20) 102.0246 calculate D2E/DX2 analytically ! ! D165 D(15,16,17,2) 135.8643 calculate D2E/DX2 analytically ! ! D166 D(15,16,17,3) 106.7205 calculate D2E/DX2 analytically ! ! D167 D(15,16,17,4) 81.1751 calculate D2E/DX2 analytically ! ! D168 D(15,16,17,8) 158.3291 calculate D2E/DX2 analytically ! ! D169 D(15,16,17,9) 106.2443 calculate D2E/DX2 analytically ! ! D170 D(15,16,17,18) 0.002 calculate D2E/DX2 analytically ! ! D171 D(15,16,17,20) -151.7331 calculate D2E/DX2 analytically ! ! D172 D(19,16,17,2) -72.4075 calculate D2E/DX2 analytically ! ! D173 D(19,16,17,3) -101.5513 calculate D2E/DX2 analytically ! ! D174 D(19,16,17,4) -127.0966 calculate D2E/DX2 analytically ! ! D175 D(19,16,17,8) -49.9427 calculate D2E/DX2 analytically ! ! D176 D(19,16,17,9) -102.0275 calculate D2E/DX2 analytically ! ! D177 D(19,16,17,18) 151.7303 calculate D2E/DX2 analytically ! ! D178 D(19,16,17,20) -0.0049 calculate D2E/DX2 analytically ! ! D179 D(2,17,18,21) 72.6378 calculate D2E/DX2 analytically ! ! D180 D(2,17,18,23) -107.9439 calculate D2E/DX2 analytically ! ! D181 D(4,17,18,21) 93.6197 calculate D2E/DX2 analytically ! ! D182 D(4,17,18,23) -86.962 calculate D2E/DX2 analytically ! ! D183 D(8,17,18,21) 41.6685 calculate D2E/DX2 analytically ! ! D184 D(8,17,18,23) -138.9132 calculate D2E/DX2 analytically ! ! D185 D(9,17,18,21) 45.6873 calculate D2E/DX2 analytically ! ! D186 D(9,17,18,23) -134.8944 calculate D2E/DX2 analytically ! ! D187 D(16,17,18,21) -179.0953 calculate D2E/DX2 analytically ! ! D188 D(16,17,18,23) 0.323 calculate D2E/DX2 analytically ! ! D189 D(20,17,18,21) -25.4446 calculate D2E/DX2 analytically ! ! D190 D(20,17,18,23) 153.9737 calculate D2E/DX2 analytically ! ! D191 D(3,18,23,15) -53.2308 calculate D2E/DX2 analytically ! ! D192 D(17,18,23,15) -0.5274 calculate D2E/DX2 analytically ! ! D193 D(21,18,23,15) 179.0122 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 2.405197 -0.756246 -0.503134 2 6 0 2.401677 0.766714 -0.503292 3 6 0 1.296951 1.360018 0.302461 4 6 0 0.833903 0.700404 1.438729 5 6 0 0.837097 -0.696826 1.438833 6 6 0 1.303143 -1.354479 0.302645 7 1 0 2.363621 -1.139330 -1.557347 8 1 0 2.358239 1.149385 -1.557578 9 1 0 1.144978 2.446663 0.196132 10 1 0 0.330427 1.255085 2.245099 11 1 0 0.336166 -1.253687 2.245284 12 1 0 1.156235 -2.441848 0.196545 13 1 0 3.372692 1.137081 -0.069589 14 1 0 3.377872 -1.122033 -0.069266 15 6 0 -1.464184 -1.143338 -0.255041 16 6 0 -0.270613 -0.705263 -1.030472 17 6 0 -0.273905 0.703230 -1.030609 18 6 0 -1.469468 1.135886 -0.255230 19 1 0 0.155273 -1.349018 -1.804229 20 1 0 0.149023 1.348836 -1.804438 21 8 0 -1.956364 2.214735 0.042773 22 8 0 -1.946072 -2.224391 0.043116 23 8 0 -2.157637 -0.005293 0.202276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521064 1.490525 0.000000 4 C 2.891648 2.496749 1.393057 0.000000 5 C 2.496739 2.891662 2.394455 1.397234 0.000000 6 C 1.490532 2.521065 2.714503 2.394456 1.393065 7 H 1.122429 2.178414 3.292933 3.834206 3.391635 8 H 2.178414 1.122427 2.151846 3.391613 3.834168 9 H 3.512229 2.211496 1.102361 2.165695 3.394204 10 H 3.987845 3.475950 2.172331 1.100632 2.171804 11 H 3.475937 3.987860 3.395456 2.171807 1.100631 12 H 2.211496 3.512232 3.805944 3.394211 2.165695 13 H 2.169953 1.126118 2.120572 2.985157 3.473873 14 H 1.126117 2.169955 3.260213 3.473774 2.985080 15 C 3.896601 4.319121 3.768483 3.398447 2.892140 16 C 2.727754 3.096089 2.915364 3.048411 2.706392 17 C 3.096109 2.727789 2.162414 2.706451 3.048381 18 C 4.319103 3.896612 2.830959 2.892172 3.398371 19 H 2.665781 3.348894 3.616690 3.895824 3.377528 20 H 3.348894 2.665764 2.399351 3.377522 3.895765 21 O 5.305465 4.624659 3.373728 3.468065 4.269613 22 O 4.624649 5.305487 4.840707 4.269710 3.468070 23 O 4.677712 4.677731 3.715951 3.313025 3.312963 6 7 8 9 10 6 C 0.000000 7 H 2.151854 0.000000 8 H 3.292869 2.288721 0.000000 9 H 3.805922 4.173623 2.496084 0.000000 10 H 3.395456 4.932109 4.310863 2.506315 0.000000 11 H 2.172337 4.310877 4.932068 4.306482 2.508779 12 H 1.102367 2.496092 4.173574 4.888525 4.306489 13 H 3.260285 2.900637 1.800939 2.597754 3.824537 14 H 2.120578 1.800942 2.900701 4.218038 4.504875 15 C 2.830846 4.043280 4.643716 4.460873 3.901764 16 C 2.162265 2.721250 3.260126 3.666482 3.864399 17 C 2.915273 3.260219 2.721201 2.560797 3.376392 18 C 3.768357 4.643780 4.043220 2.959255 3.083095 19 H 2.399282 2.231977 3.340046 4.403198 4.817581 20 H 3.616587 3.340130 2.231895 2.489866 4.054682 21 O 4.840579 5.698457 4.723546 3.113781 3.316712 22 O 3.373648 4.723589 5.698392 5.603280 4.705096 23 O 3.715828 4.982378 4.982319 4.113319 3.457187 11 12 13 14 15 11 H 0.000000 12 H 2.506306 0.000000 13 H 4.504986 4.218086 0.000000 14 H 3.824454 2.597738 2.259120 0.000000 15 C 3.083028 2.959164 5.350708 4.845665 0.000000 16 C 3.376319 2.560702 4.194186 3.795927 1.489233 17 C 3.864348 3.666433 3.795980 4.194192 2.329825 18 C 3.901660 4.460785 4.845718 5.350654 2.279231 19 H 4.054673 2.489840 4.420571 3.666984 2.250540 20 H 4.817510 4.403147 3.666959 4.420576 3.348731 21 O 4.704966 5.603186 5.438088 6.292905 3.406992 22 O 3.316689 3.113701 6.292968 5.438033 1.220569 23 O 3.457083 4.113221 5.653625 5.653557 1.408958 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329825 1.489219 0.000000 19 H 1.092931 2.234816 3.348720 0.000000 20 H 2.234825 1.092926 2.250534 2.697861 0.000000 21 O 3.538362 2.503490 1.220569 4.535500 2.931659 22 O 2.503498 3.538360 3.406996 2.931657 4.535507 23 O 2.360188 2.360182 1.408964 3.343832 3.343837 21 22 23 21 O 0.000000 22 O 4.439138 0.000000 23 O 2.234833 2.234835 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 -2.401669 0.761555 -0.515764 2 6 0 -2.401718 -0.761410 -0.515816 3 6 0 -1.303499 -1.357245 0.296931 4 6 0 -0.846091 -0.698640 1.436065 5 6 0 -0.846010 0.698593 1.436073 6 6 0 -1.303327 1.357258 0.296927 7 1 0 -2.352537 1.144467 -1.569715 8 1 0 -2.352519 -1.144254 -1.569786 9 1 0 -1.153405 -2.444251 0.191624 10 1 0 -0.349022 -1.254443 2.245630 11 1 0 -0.348879 1.254335 2.245641 12 1 0 -1.153202 2.444273 0.191698 13 1 0 -3.376320 -1.129468 -0.088236 14 1 0 -3.376205 1.129652 -0.088069 15 6 0 1.466965 1.139592 -0.243255 16 6 0 0.277292 0.704262 -1.026186 17 6 0 0.277283 -0.704235 -1.026225 18 6 0 1.466906 -1.139638 -0.243287 19 1 0 -0.142187 1.348960 -1.802654 20 1 0 -0.142261 -1.348901 -1.802676 21 8 0 1.949379 -2.219605 0.057846 22 8 0 1.949494 2.219533 0.057880 23 8 0 2.154846 -0.000044 0.218495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577955 0.8581288 0.6509742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6246960908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: H:\Labs\3rdyearlab\DielsAlder\Maleicadduct_opt_endonew2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048020427E-01 A.U. after 2 cycles Convg = 0.2876D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083396 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150363 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847283 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678889 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206931 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678881 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826736 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265271 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken atomic charges: 1 1 C -0.140039 2 C -0.140042 3 C -0.083396 4 C -0.150363 5 C -0.150346 6 C -0.083421 7 H 0.090104 8 H 0.090105 9 H 0.138726 10 H 0.152717 11 H 0.152717 12 H 0.138724 13 H 0.099378 14 H 0.099376 15 C 0.321111 16 C -0.206869 17 C -0.206931 18 C 0.321119 19 H 0.173264 20 H 0.173267 21 O -0.265271 22 O -0.265269 23 O -0.258664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049442 3 C 0.055331 4 C 0.002354 5 C 0.002371 6 C 0.055303 15 C 0.321111 16 C -0.033605 17 C -0.033664 18 C 0.321119 21 O -0.265271 22 O -0.265269 23 O -0.258664 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041886 2 C -0.041919 3 C -0.066399 4 C -0.189039 5 C -0.188941 6 C -0.066552 7 H 0.036084 8 H 0.036087 9 H 0.098162 10 H 0.147452 11 H 0.147453 12 H 0.098173 13 H 0.050502 14 H 0.050496 15 C 1.114970 16 C -0.150636 17 C -0.150818 18 C 1.115018 19 H 0.116788 20 H 0.116801 21 O -0.711029 22 O -0.711020 23 O -0.809749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044694 2 C 0.044671 3 C 0.031763 4 C -0.041587 5 C -0.041488 6 C 0.031622 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114970 16 C -0.033848 17 C -0.034017 18 C 1.115018 19 H 0.000000 20 H 0.000000 21 O -0.711029 22 O -0.711020 23 O -0.809749 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1662 N-N= 4.686246960908D+02 E-N=-8.394527148925D+02 KE=-4.711712217852D+01 Exact polarizability: 98.590 0.001 121.592 -0.852 0.001 82.629 Approx polarizability: 66.327 0.002 116.026 -0.818 0.002 72.227 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 --- -806.4920 -1.5600 -1.2753 -0.4955 -0.0104 0.5172 Low frequencies --- 1.1796 62.4284 111.7461 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.4920 62.4284 111.7461 Red. masses -- 6.7024 4.3327 6.8011 Frc consts -- 2.5685 0.0099 0.0500 IR Inten -- 71.5362 1.5334 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 9 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 10 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 11 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6141 166.3816 188.0553 Red. masses -- 7.1832 15.5205 2.2256 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9930 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 5 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 7 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 9 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 10 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 11 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 13 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7954 241.4271 340.3478 Red. masses -- 4.0735 3.2212 3.0426 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6950 0.6167 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 8 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 9 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 10 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 11 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 13 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2960 447.5168 492.3806 Red. masses -- 10.8460 7.7051 2.1133 Frc consts -- 0.9834 0.9092 0.3019 IR Inten -- 18.4967 0.2205 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 5 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 6 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 7 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 8 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 9 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 10 1 0.07 0.00 0.01 0.11 0.06 -0.02 0.53 0.06 -0.26 11 1 0.07 0.00 0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 13 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 14 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 15 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 19 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 20 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 21 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 22 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6596 583.2067 600.5856 Red. masses -- 6.4139 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8655 0.8281 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 8 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 9 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 10 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 11 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 12 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 13 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 14 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 18 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 19 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8542 698.3418 732.3044 Red. masses -- 7.2713 12.1322 5.9001 Frc consts -- 1.9685 3.4860 1.8642 IR Inten -- 6.6285 1.3987 5.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 2 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 8 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 9 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 10 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 11 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 13 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 19 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 20 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 21 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 22 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 23 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3510 800.3253 801.8364 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2968 0.9707 62.5107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 10 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 11 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 12 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 13 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6907 895.8301 974.0011 Red. masses -- 1.5252 1.1396 1.5953 Frc consts -- 0.6954 0.5388 0.8917 IR Inten -- 1.6595 15.7506 0.1906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 9 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 10 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 11 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 12 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 13 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 14 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 20 1 -0.01 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7569 982.9036 995.1577 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7834 6.1705 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.04 -0.08 2 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 -0.04 0.06 -0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.07 0.04 0.06 0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 7 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 9 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 0.26 -0.06 -0.14 10 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 11 1 -0.19 0.01 0.15 -0.49 0.03 0.26 0.10 0.08 0.02 12 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 -0.26 -0.06 0.14 13 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 14 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 -0.34 0.15 0.31 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 0.33 0.15 -0.31 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7427 1060.4008 1071.3759 Red. masses -- 2.1777 1.6519 1.9843 Frc consts -- 1.4382 1.0944 1.3420 IR Inten -- 1.7679 2.3186 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 7 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 8 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 9 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 10 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 11 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 12 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 13 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 14 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 20 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0698 1099.5491 1099.7045 Red. masses -- 1.5980 2.3341 1.7799 Frc consts -- 1.1270 1.6626 1.2683 IR Inten -- 5.1857 7.7839 13.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 1 0.06 0.05 0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 8 1 0.06 -0.05 0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 9 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 10 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 11 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 12 1 0.03 -0.03 -0.16 0.03 0.00 0.05 -0.05 0.11 0.16 13 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 14 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 19 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 20 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 21 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4631 1170.7344 1182.0105 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6754 1.5635 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 8 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 10 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 11 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 13 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 20 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5399 1204.0980 1208.9287 Red. masses -- 1.4138 1.1490 3.0710 Frc consts -- 1.2026 0.9815 2.6445 IR Inten -- 1.1220 32.9736 234.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 7 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 8 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 9 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 10 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 11 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 12 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 13 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 14 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 16 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 17 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 19 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 20 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4220 1306.5561 1335.6741 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8636 1.3891 IR Inten -- 2.6942 10.9735 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 7 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 8 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 10 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 11 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 12 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 13 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 14 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4351 1391.4935 1403.8598 Red. masses -- 1.1131 8.0449 1.4329 Frc consts -- 1.2698 9.1777 1.6638 IR Inten -- 2.6456 207.5944 10.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 2 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 3 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 6 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 7 1 -0.44 0.24 0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 8 1 0.44 0.24 -0.08 -0.15 -0.05 0.01 0.48 0.12 -0.03 9 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 10 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 11 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 12 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 13 1 0.07 0.25 0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 14 1 -0.07 0.25 -0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 19 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 20 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2400 1441.4069 1480.0191 Red. masses -- 2.1030 2.3167 5.6585 Frc consts -- 2.4572 2.8359 7.3028 IR Inten -- 1.5195 3.1191 98.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 8 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 9 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 10 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 11 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 12 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 13 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9621 1672.4926 1695.3569 Red. masses -- 4.5393 9.5412 8.4342 Frc consts -- 6.3837 15.7247 14.2830 IR Inten -- 2.7991 13.5519 18.2372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 7 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 9 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 10 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 11 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 12 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 13 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3501 2175.7788 2985.5581 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7720 199.8210 0.5080 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 0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0757 3078.3924 3079.2814 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2911 6.3381 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 8 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.54 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4762 3165.4439 3179.5141 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6517 10.5186 46.0521 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 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.09 0.66 0.07 -0.10 0.68 0.07 0.02 -0.16 -0.02 10 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.31 -0.35 0.51 11 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 12 1 0.10 0.69 -0.07 -0.09 -0.66 0.07 -0.02 -0.16 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8850 3220.1816 3226.9921 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8667 52.8059 86.2527 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 11 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.41 0.50 20 1 0.01 0.02 0.02 -0.27 -0.41 -0.50 0.27 0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.844662103.112162772.36995 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85813 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.3 (Joules/Mol) 116.08874 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.78 163.47 239.39 270.57 (Kelvin) 319.11 347.36 489.68 564.43 643.88 708.43 790.84 839.10 864.11 975.28 1004.76 1053.62 1112.68 1151.49 1153.66 1265.68 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.12 1582.00 1582.23 1676.84 1684.42 1700.65 1728.75 1732.43 1739.38 1784.69 1879.84 1921.73 2001.96 2002.05 2019.84 2026.14 2073.86 2129.41 2222.85 2406.34 2439.24 3020.49 3130.46 4295.55 4327.94 4429.11 4430.39 4552.97 4554.36 4574.61 4589.53 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339923D-68 -68.468619 -157.654822 Total V=0 0.421619D+17 16.624920 38.280294 Vib (Bot) 0.351528D-82 -82.454041 -189.857445 Vib (Bot) 1 0.330688D+01 0.519419 1.196005 Vib (Bot) 2 0.183215D+01 0.262960 0.605488 Vib (Bot) 3 0.180129D+01 0.255584 0.588504 Vib (Bot) 4 0.121264D+01 0.083733 0.192803 Vib (Bot) 5 0.106501D+01 0.027355 0.062987 Vib (Bot) 6 0.891156D+00 -0.050046 -0.115235 Vib (Bot) 7 0.811645D+00 -0.090634 -0.208693 Vib (Bot) 8 0.545455D+00 -0.263241 -0.606136 Vib (Bot) 9 0.456889D+00 -0.340190 -0.783315 Vib (Bot) 10 0.383969D+00 -0.415704 -0.957194 Vib (Bot) 11 0.336043D+00 -0.473605 -1.090515 Vib (Bot) 12 0.285602D+00 -0.544239 -1.253157 Vib (Bot) 13 0.260444D+00 -0.584286 -1.345369 Vib (Bot) 14 0.248474D+00 -0.604719 -1.392417 Vib (V=0) 0.436013D+03 2.639499 6.077671 Vib (V=0) 1 0.384447D+01 0.584836 1.346635 Vib (V=0) 2 0.239915D+01 0.380057 0.875113 Vib (V=0) 3 0.236940D+01 0.374638 0.862636 Vib (V=0) 4 0.181168D+01 0.258082 0.594255 Vib (V=0) 5 0.167654D+01 0.224415 0.516734 Vib (V=0) 6 0.152184D+01 0.182369 0.419921 Vib (V=0) 7 0.145329D+01 0.162353 0.373832 Vib (V=0) 8 0.123995D+01 0.093403 0.215068 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113042D+01 0.053241 0.122591 Vib (V=0) 11 0.110243D+01 0.042352 0.097519 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106376D+01 0.026846 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103539D+07 6.015106 13.850293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003175 -0.000000520 0.000000036 2 6 0.000006679 0.000000104 0.000002290 3 6 -0.000013958 -0.000003900 -0.000014440 4 6 -0.000002032 -0.000004698 0.000003758 5 6 -0.000002124 0.000005269 0.000002400 6 6 -0.000004251 -0.000001549 -0.000008354 7 1 0.000000178 -0.000000020 -0.000000122 8 1 0.000000401 0.000000594 -0.000001592 9 1 0.000002107 0.000003455 0.000002790 10 1 0.000001041 0.000000504 0.000000089 11 1 0.000001135 -0.000000286 0.000000297 12 1 0.000000223 -0.000000394 0.000001213 13 1 0.000000417 0.000000160 -0.000000554 14 1 0.000000296 -0.000000159 -0.000000407 15 6 -0.000002362 -0.000000862 -0.000001288 16 6 0.000003824 -0.000008235 0.000005844 17 6 0.000010657 0.000007680 0.000010380 18 6 -0.000005455 0.000002311 -0.000000561 19 1 -0.000000419 -0.000000072 -0.000000486 20 1 -0.000000163 0.000000805 -0.000001510 21 8 0.000000231 -0.000000106 0.000000013 22 8 0.000000343 0.000000065 0.000000153 23 8 0.000000054 -0.000000146 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014440 RMS 0.000004036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005271 RMS 0.000000778 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02853 0.00034 0.00127 0.00263 0.00319 Eigenvalues --- 0.00385 0.00495 0.00533 0.00695 0.00742 Eigenvalues --- 0.00780 0.00954 0.01031 0.01060 0.01125 Eigenvalues --- 0.01232 0.01447 0.01548 0.01576 0.01667 Eigenvalues --- 0.01681 0.02078 0.02104 0.02211 0.02339 Eigenvalues --- 0.02918 0.03093 0.03474 0.04159 0.04211 Eigenvalues --- 0.04488 0.04662 0.05629 0.06372 0.06770 Eigenvalues --- 0.07367 0.08059 0.08799 0.11900 0.16076 Eigenvalues --- 0.16534 0.17789 0.21955 0.22188 0.24762 Eigenvalues --- 0.25532 0.25896 0.27513 0.27650 0.29636 Eigenvalues --- 0.31942 0.32911 0.33436 0.33867 0.34707 Eigenvalues --- 0.35575 0.37031 0.38736 0.39629 0.49284 Eigenvalues --- 0.63244 1.16872 1.17870 Eigenvectors required to have negative eigenvalues: R24 R14 R29 R28 R15 1 0.33978 0.30829 0.22037 0.20201 0.18015 R25 R16 D95 R5 R22 1 0.15742 0.13544 -0.13107 0.13042 0.12751 Angle between quadratic step and forces= 85.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R2 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 5.15471 0.00000 0.00000 0.00014 0.00014 5.15485 R6 5.03760 0.00000 0.00000 -0.00004 -0.00004 5.03756 R7 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R8 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R9 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.15477 0.00000 0.00000 0.00007 0.00007 5.15485 R11 5.03756 0.00000 0.00000 -0.00001 -0.00001 5.03756 R12 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R13 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R14 4.08637 0.00000 0.00000 -0.00005 -0.00005 4.08632 R15 5.34974 0.00000 0.00000 0.00008 0.00008 5.34982 R16 4.53412 0.00000 0.00000 -0.00012 -0.00012 4.53400 R17 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 5.11445 0.00000 0.00000 -0.00008 -0.00008 5.11437 R20 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63249 R21 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R22 5.11434 0.00000 0.00000 0.00003 0.00003 5.11437 R23 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R24 4.08609 0.00000 0.00000 0.00023 0.00023 4.08632 R25 4.53399 0.00000 0.00000 0.00001 0.00001 4.53400 R26 5.14242 0.00000 0.00000 0.00006 0.00006 5.14247 R27 5.14232 0.00000 0.00000 0.00015 0.00015 5.14247 R28 4.83920 0.00000 0.00000 0.00005 0.00005 4.83925 R29 4.83903 0.00000 0.00000 0.00023 0.00023 4.83925 R30 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R33 2.66167 0.00001 0.00000 -0.00002 -0.00002 2.66166 R34 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R35 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R36 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R37 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R38 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 A1 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A3 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A4 1.54982 0.00000 0.00000 0.00000 0.00000 1.54981 A5 1.79298 0.00000 0.00000 0.00001 0.00001 1.79299 A6 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A7 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A8 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A9 0.96968 0.00000 0.00000 -0.00002 -0.00002 0.96966 A10 2.75940 0.00000 0.00000 0.00003 0.00003 2.75943 A11 2.57702 0.00000 0.00000 -0.00002 -0.00002 2.57700 A12 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A13 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A14 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A15 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A16 1.79299 0.00000 0.00000 0.00000 0.00000 1.79299 A17 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A18 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A19 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A20 0.96962 0.00000 0.00000 0.00004 0.00004 0.96966 A21 2.75946 0.00000 0.00000 -0.00003 -0.00003 2.75943 A22 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 A23 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A24 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A25 2.19723 0.00000 0.00000 0.00004 0.00004 2.19727 A26 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A27 1.36778 0.00000 0.00000 0.00001 0.00001 1.36779 A28 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A29 1.49505 0.00000 0.00000 0.00003 0.00003 1.49508 A30 1.42421 0.00000 0.00000 0.00004 0.00004 1.42425 A31 0.87515 0.00000 0.00000 0.00000 0.00000 0.87515 A32 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A34 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A35 1.57284 0.00000 0.00000 0.00003 0.00003 1.57287 A36 2.07224 0.00000 0.00000 -0.00003 -0.00003 2.07221 A37 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A38 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A39 1.57291 0.00000 0.00000 -0.00004 -0.00004 1.57287 A40 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A41 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07221 A42 2.09300 0.00000 0.00000 0.00002 0.00002 2.09302 A43 2.02907 0.00000 0.00000 0.00001 0.00001 2.02907 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A45 2.15925 0.00000 0.00000 -0.00008 -0.00008 2.15917 A46 1.42424 0.00000 0.00000 0.00001 0.00001 1.42425 A47 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 0.95473 0.00000 0.00000 -0.00002 -0.00002 0.95472 A51 0.86070 0.00000 0.00000 -0.00003 -0.00003 0.86067 A52 2.31862 0.00000 0.00000 0.00003 0.00003 2.31865 A53 1.59180 0.00000 0.00000 -0.00002 -0.00002 1.59178 A54 1.34995 0.00000 0.00000 -0.00002 -0.00002 1.34993 A55 0.84579 0.00000 0.00000 -0.00003 -0.00003 0.84576 A56 1.42415 0.00000 0.00000 0.00005 0.00005 1.42419 A57 1.56872 0.00000 0.00000 -0.00001 -0.00001 1.56872 A58 2.08093 0.00000 0.00000 -0.00011 -0.00011 2.08082 A59 0.88528 0.00000 0.00000 -0.00002 -0.00002 0.88525 A60 1.74567 0.00000 0.00000 0.00005 0.00005 1.74572 A61 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87757 A62 0.98268 0.00000 0.00000 -0.00003 -0.00003 0.98266 A63 2.54942 0.00000 0.00000 0.00003 0.00003 2.54945 A64 1.73326 0.00000 0.00000 -0.00002 -0.00002 1.73324 A65 0.91696 0.00000 0.00000 -0.00006 -0.00006 0.91689 A66 1.56839 0.00000 0.00000 0.00005 0.00005 1.56844 A67 2.31790 0.00000 0.00000 -0.00005 -0.00005 2.31785 A68 1.28977 0.00000 0.00000 -0.00008 -0.00008 1.28968 A69 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A70 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A71 2.20168 0.00000 0.00000 0.00003 0.00003 2.20170 A72 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A73 0.86068 0.00000 0.00000 -0.00001 -0.00001 0.86067 A74 1.59176 0.00000 0.00000 0.00002 0.00002 1.59178 A75 2.31861 0.00000 0.00000 0.00005 0.00005 2.31865 A76 0.88527 0.00000 0.00000 -0.00002 -0.00002 0.88525 A77 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A78 1.34994 0.00000 0.00000 -0.00001 -0.00001 1.34993 A79 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A80 1.56871 0.00000 0.00000 0.00001 0.00001 1.56872 A81 1.42414 0.00000 0.00000 0.00005 0.00005 1.42419 A82 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08082 A83 0.98267 0.00000 0.00000 -0.00002 -0.00002 0.98266 A84 1.73322 0.00000 0.00000 0.00002 0.00002 1.73324 A85 2.54943 0.00000 0.00000 0.00002 0.00002 2.54945 A86 0.91692 0.00000 0.00000 -0.00003 -0.00003 0.91689 A87 2.31784 0.00000 0.00000 0.00001 0.00001 2.31785 A88 1.56840 0.00000 0.00000 0.00004 0.00004 1.56844 A89 1.28971 0.00000 0.00000 -0.00003 -0.00003 1.28968 A90 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A91 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A92 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A93 1.84600 0.00000 0.00000 0.00002 0.00002 1.84602 A94 2.06854 0.00000 0.00000 0.00001 0.00001 2.06855 A95 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A96 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A97 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A98 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 -2.16116 0.00000 0.00000 -0.00009 -0.00009 -2.16125 D3 2.09112 0.00000 0.00000 -0.00009 -0.00009 2.09103 D4 -0.82529 0.00000 0.00000 -0.00005 -0.00005 -0.82533 D5 -1.15473 0.00000 0.00000 -0.00005 -0.00005 -1.15478 D6 2.16134 0.00000 0.00000 -0.00009 -0.00009 2.16125 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 -2.03082 0.00000 0.00000 -0.00009 -0.00009 -2.03091 D9 1.33596 0.00000 0.00000 -0.00004 -0.00004 1.33591 D10 1.00651 0.00000 0.00000 -0.00004 -0.00004 1.00647 D11 -2.09094 0.00000 0.00000 -0.00010 -0.00010 -2.09103 D12 2.03100 0.00000 0.00000 -0.00009 -0.00009 2.03091 D13 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0.00000 -0.00003 -0.00003 -0.43754 D161 0.90909 0.00000 0.00000 -0.00004 -0.00004 0.90904 D162 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D163 -1.85424 0.00000 0.00000 -0.00010 -0.00010 -1.85434 D164 1.78066 0.00000 0.00000 -0.00007 -0.00007 1.78060 D165 2.37128 0.00000 0.00000 0.00002 0.00002 2.37130 D166 1.86262 0.00000 0.00000 0.00003 0.00003 1.86265 D167 1.41677 0.00000 0.00000 0.00003 0.00003 1.41680 D168 2.76336 0.00000 0.00000 0.00002 0.00002 2.76338 D169 1.85431 0.00000 0.00000 0.00003 0.00003 1.85434 D170 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D171 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D172 -1.26375 0.00000 0.00000 0.00012 0.00012 -1.26363 D173 -1.77240 0.00000 0.00000 0.00012 0.00012 -1.77228 D174 -2.21825 0.00000 0.00000 0.00012 0.00012 -2.21814 D175 -0.87166 0.00000 0.00000 0.00011 0.00011 -0.87156 D176 -1.78072 0.00000 0.00000 0.00012 0.00012 -1.78060 D177 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D178 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D179 1.26777 0.00000 0.00000 -0.00003 -0.00003 1.26774 D180 -1.88398 0.00000 0.00000 -0.00003 -0.00003 -1.88401 D181 1.63397 0.00000 0.00000 0.00000 0.00000 1.63397 D182 -1.51777 0.00000 0.00000 -0.00001 -0.00001 -1.51778 D183 0.72725 0.00000 0.00000 -0.00006 -0.00006 0.72719 D184 -2.42449 0.00000 0.00000 -0.00006 -0.00006 -2.42456 D185 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D186 -2.35435 0.00000 0.00000 -0.00001 -0.00001 -2.35436 D187 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D188 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D189 -0.44409 0.00000 0.00000 0.00001 0.00001 -0.44409 D190 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D191 -0.92905 0.00000 0.00000 0.00005 0.00005 -0.92900 D192 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D193 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-4.436263D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R5 R(1,16) 2.7278 -DE/DX = 0.0 ! ! R6 R(1,19) 2.6658 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,13) 1.1261 -DE/DX = 0.0 ! ! R10 R(2,17) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,20) 2.6658 -DE/DX = 0.0 ! ! R12 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R13 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,18) 2.831 -DE/DX = 0.0 ! ! R16 R(3,20) 2.3994 -DE/DX = 0.0 ! ! R17 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R18 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R19 R(4,17) 2.7065 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R21 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R22 R(5,16) 2.7064 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.1623 -DE/DX = 0.0 ! ! R25 R(6,19) 2.3993 -DE/DX = 0.0 ! ! R26 R(7,16) 2.7212 -DE/DX = 0.0 ! ! R27 R(8,17) 2.7212 -DE/DX = 0.0 ! ! R28 R(9,17) 2.5608 -DE/DX = 0.0 ! ! R29 R(12,16) 2.5607 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R31 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R32 R(15,23) 1.409 -DE/DX = 0.0 ! ! R33 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R35 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R36 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R37 R(18,21) 1.2206 -DE/DX = 0.0 ! ! R38 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9448 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.0781 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.798 -DE/DX = 0.0 ! ! A5 A(2,1,19) 102.7302 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0826 -DE/DX = 0.0 ! ! A7 A(6,1,14) 107.4562 -DE/DX = 0.0 ! ! A8 A(7,1,14) 106.4391 -DE/DX = 0.0 ! ! A9 A(7,1,19) 55.5585 -DE/DX = 0.0 ! ! A10 A(14,1,16) 158.1019 -DE/DX = 0.0 ! ! A11 A(14,1,19) 147.6523 -DE/DX = 0.0 ! ! A12 A(1,2,3) 113.5598 -DE/DX = 0.0 ! ! A13 A(1,2,8) 109.9449 -DE/DX = 0.0 ! ! A14 A(1,2,13) 109.0779 -DE/DX = 0.0 ! ! A15 A(1,2,17) 88.7975 -DE/DX = 0.0 ! ! A16 A(1,2,20) 102.7309 -DE/DX = 0.0 ! ! A17 A(3,2,8) 110.0826 -DE/DX = 0.0 ! ! A18 A(3,2,13) 107.4561 -DE/DX = 0.0 ! ! A19 A(8,2,13) 106.4389 -DE/DX = 0.0 ! ! A20 A(8,2,20) 55.555 -DE/DX = 0.0 ! ! A21 A(13,2,17) 158.1053 -DE/DX = 0.0 ! ! A22 A(13,2,20) 147.6511 -DE/DX = 0.0 ! ! A23 A(2,3,4) 119.9219 -DE/DX = 0.0 ! ! A24 A(2,3,9) 116.2578 -DE/DX = 0.0 ! ! A25 A(2,3,18) 125.8921 -DE/DX = 0.0 ! ! A26 A(4,3,9) 119.9736 -DE/DX = 0.0 ! ! A27 A(4,3,18) 78.3681 -DE/DX = 0.0 ! ! A28 A(4,3,20) 123.7113 -DE/DX = 0.0 ! ! A29 A(9,3,18) 85.6599 -DE/DX = 0.0 ! ! A30 A(9,3,20) 81.6012 -DE/DX = 0.0 ! ! A31 A(18,3,20) 50.1425 -DE/DX = 0.0 ! ! A32 A(3,4,5) 118.2162 -DE/DX = 0.0 ! ! A33 A(3,4,10) 120.7315 -DE/DX = 0.0 ! ! A34 A(5,4,10) 120.3284 -DE/DX = 0.0 ! ! A35 A(5,4,17) 90.1174 -DE/DX = 0.0 ! ! A36 A(10,4,17) 118.7304 -DE/DX = 0.0 ! ! A37 A(4,5,6) 118.2158 -DE/DX = 0.0 ! ! A38 A(4,5,11) 120.3287 -DE/DX = 0.0 ! ! A39 A(4,5,16) 90.1211 -DE/DX = 0.0 ! ! A40 A(6,5,11) 120.7315 -DE/DX = 0.0 ! ! A41 A(11,5,16) 118.7291 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9201 -DE/DX = 0.0 ! ! A43 A(1,6,12) 116.2569 -DE/DX = 0.0 ! ! A44 A(5,6,12) 119.9725 -DE/DX = 0.0 ! ! A45 A(5,6,19) 123.7158 -DE/DX = 0.0 ! ! A46 A(12,6,19) 81.6031 -DE/DX = 0.0 ! ! A47 A(16,15,22) 134.7613 -DE/DX = 0.0 ! ! A48 A(16,15,23) 109.0181 -DE/DX = 0.0 ! ! A49 A(22,15,23) 116.2184 -DE/DX = 0.0 ! ! A50 A(1,16,5) 54.702 -DE/DX = 0.0 ! ! A51 A(1,16,12) 49.3143 -DE/DX = 0.0 ! ! A52 A(1,16,15) 132.8471 -DE/DX = 0.0 ! ! A53 A(1,16,17) 91.2034 -DE/DX = 0.0 ! ! A54 A(5,16,7) 77.3465 -DE/DX = 0.0 ! ! A55 A(5,16,12) 48.4599 -DE/DX = 0.0 ! ! A56 A(5,16,15) 81.5976 -DE/DX = 0.0 ! ! A57 A(5,16,17) 89.8813 -DE/DX = 0.0 ! ! A58 A(5,16,19) 119.2283 -DE/DX = 0.0 ! ! A59 A(6,16,7) 50.7226 -DE/DX = 0.0 ! ! A60 A(6,16,15) 100.0194 -DE/DX = 0.0 ! ! A61 A(6,16,17) 107.5783 -DE/DX = 0.0 ! ! A62 A(7,16,12) 56.3036 -DE/DX = 0.0 ! ! A63 A(7,16,15) 146.0711 -DE/DX = 0.0 ! ! A64 A(7,16,17) 99.3087 -DE/DX = 0.0 ! ! A65 A(7,16,19) 52.5377 -DE/DX = 0.0 ! ! A66 A(12,16,15) 89.8621 -DE/DX = 0.0 ! ! A67 A(12,16,17) 132.8058 -DE/DX = 0.0 ! ! A68 A(12,16,19) 73.8982 -DE/DX = 0.0 ! ! A69 A(15,16,17) 106.998 -DE/DX = 0.0 ! ! A70 A(15,16,19) 120.5091 -DE/DX = 0.0 ! ! A71 A(17,16,19) 126.1468 -DE/DX = 0.0 ! ! A72 A(2,17,4) 54.7012 -DE/DX = 0.0 ! ! A73 A(2,17,9) 49.3131 -DE/DX = 0.0 ! ! A74 A(2,17,16) 91.2011 -DE/DX = 0.0 ! ! A75 A(2,17,18) 132.8464 -DE/DX = 0.0 ! ! A76 A(3,17,8) 50.7224 -DE/DX = 0.0 ! ! A77 A(3,17,16) 107.576 -DE/DX = 0.0 ! ! A78 A(4,17,8) 77.3458 -DE/DX = 0.0 ! ! A79 A(4,17,9) 48.4585 -DE/DX = 0.0 ! ! A80 A(4,17,16) 89.8803 -DE/DX = 0.0 ! ! A81 A(4,17,18) 81.597 -DE/DX = 0.0 ! ! A82 A(4,17,20) 119.224 -DE/DX = 0.0 ! ! A83 A(8,17,9) 56.3031 -DE/DX = 0.0 ! ! A84 A(8,17,16) 99.3063 -DE/DX = 0.0 ! ! A85 A(8,17,18) 146.0713 -DE/DX = 0.0 ! ! A86 A(8,17,20) 52.5356 -DE/DX = 0.0 ! ! A87 A(9,17,16) 132.8025 -DE/DX = 0.0 ! ! A88 A(9,17,18) 89.8628 -DE/DX = 0.0 ! ! A89 A(9,17,20) 73.8951 -DE/DX = 0.0 ! ! A90 A(16,17,18) 106.9987 -DE/DX = 0.0 ! ! A91 A(16,17,20) 126.1482 -DE/DX = 0.0 ! ! A92 A(18,17,20) 120.5102 -DE/DX = 0.0 ! ! A93 A(3,18,21) 105.7677 -DE/DX = 0.0 ! ! A94 A(3,18,23) 118.5186 -DE/DX = 0.0 ! ! A95 A(17,18,21) 134.7618 -DE/DX = 0.0 ! ! A96 A(17,18,23) 109.0181 -DE/DX = 0.0 ! ! A97 A(21,18,23) 116.2179 -DE/DX = 0.0 ! ! A98 A(15,23,18) 107.9643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -123.8251 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 119.8124 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) -47.2854 -DE/DX = 0.0 ! ! D5 D(6,1,2,20) -66.1613 -DE/DX = 0.0 ! ! D6 D(7,1,2,3) 123.8355 -DE/DX = 0.0 ! ! D7 D(7,1,2,8) 0.005 -DE/DX = 0.0 ! ! D8 D(7,1,2,13) -116.3574 -DE/DX = 0.0 ! ! D9 D(7,1,2,17) 76.5448 -DE/DX = 0.0 ! ! D10 D(7,1,2,20) 57.6689 -DE/DX = 0.0 ! ! D11 D(14,1,2,3) -119.8018 -DE/DX = 0.0 ! ! D12 D(14,1,2,8) 116.3677 -DE/DX = 0.0 ! ! D13 D(14,1,2,13) 0.0053 -DE/DX = 0.0 ! ! D14 D(14,1,2,17) -167.0925 -DE/DX = 0.0 ! ! D15 D(14,1,2,20) 174.0316 -DE/DX = 0.0 ! ! D16 D(16,1,2,3) 47.291 -DE/DX = 0.0 ! ! D17 D(16,1,2,8) -76.5394 -DE/DX = 0.0 ! ! D18 D(16,1,2,13) 167.0981 -DE/DX = 0.0 ! ! D19 D(16,1,2,17) 0.0003 -DE/DX = 0.0 ! ! D20 D(16,1,2,20) -18.8756 -DE/DX = 0.0 ! ! D21 D(19,1,2,3) 66.1681 -DE/DX = 0.0 ! ! D22 D(19,1,2,8) -57.6624 -DE/DX = 0.0 ! ! D23 D(19,1,2,13) -174.0248 -DE/DX = 0.0 ! ! D24 D(19,1,2,17) 18.8774 -DE/DX = 0.0 ! ! D25 D(19,1,2,20) 0.0015 -DE/DX = 0.0 ! ! D26 D(2,1,6,5) -32.2183 -DE/DX = 0.0 ! ! D27 D(2,1,6,12) 169.8692 -DE/DX = 0.0 ! ! D28 D(7,1,6,5) -155.9734 -DE/DX = 0.0 ! ! D29 D(7,1,6,12) 46.1141 -DE/DX = 0.0 ! ! D30 D(14,1,6,5) 88.5063 -DE/DX = 0.0 ! ! D31 D(14,1,6,12) -69.4061 -DE/DX = 0.0 ! ! D32 D(2,1,16,5) -89.003 -DE/DX = 0.0 ! ! D33 D(2,1,16,12) -151.432 -DE/DX = 0.0 ! ! D34 D(2,1,16,15) -114.7282 -DE/DX = 0.0 ! ! D35 D(2,1,16,17) -0.0007 -DE/DX = 0.0 ! ! D36 D(14,1,16,5) 56.5235 -DE/DX = 0.0 ! ! D37 D(14,1,16,12) -5.9055 -DE/DX = 0.0 ! ! D38 D(14,1,16,15) 30.7982 -DE/DX = 0.0 ! ! D39 D(14,1,16,17) 145.5258 -DE/DX = 0.0 ! ! D40 D(1,2,3,4) 32.2095 -DE/DX = 0.0 ! ! D41 D(1,2,3,9) -169.8673 -DE/DX = 0.0 ! ! D42 D(1,2,3,18) -65.2219 -DE/DX = 0.0 ! ! D43 D(8,2,3,4) 155.9651 -DE/DX = 0.0 ! ! D44 D(8,2,3,9) -46.1117 -DE/DX = 0.0 ! ! D45 D(8,2,3,18) 58.5336 -DE/DX = 0.0 ! ! D46 D(13,2,3,4) -88.515 -DE/DX = 0.0 ! ! D47 D(13,2,3,9) 69.4082 -DE/DX = 0.0 ! ! D48 D(13,2,3,18) 174.0535 -DE/DX = 0.0 ! ! D49 D(1,2,17,4) 89.0021 -DE/DX = 0.0 ! ! D50 D(1,2,17,9) 151.43 -DE/DX = 0.0 ! ! D51 D(1,2,17,16) -0.0007 -DE/DX = 0.0 ! ! D52 D(1,2,17,18) 114.7252 -DE/DX = 0.0 ! ! D53 D(13,2,17,4) -56.5335 -DE/DX = 0.0 ! ! D54 D(13,2,17,9) 5.8944 -DE/DX = 0.0 ! ! D55 D(13,2,17,16) -145.5362 -DE/DX = 0.0 ! ! D56 D(13,2,17,18) -30.8103 -DE/DX = 0.0 ! ! D57 D(2,3,4,5) -33.6772 -DE/DX = 0.0 ! ! D58 D(2,3,4,10) 156.039 -DE/DX = 0.0 ! ! D59 D(9,3,4,5) 169.2218 -DE/DX = 0.0 ! ! D60 D(9,3,4,10) -1.0621 -DE/DX = 0.0 ! ! D61 D(18,3,4,5) 91.2219 -DE/DX = 0.0 ! ! D62 D(18,3,4,10) -79.0619 -DE/DX = 0.0 ! ! D63 D(20,3,4,5) 68.7296 -DE/DX = 0.0 ! ! D64 D(20,3,4,10) -101.5543 -DE/DX = 0.0 ! ! D65 D(2,3,18,21) -142.6979 -DE/DX = 0.0 ! ! D66 D(2,3,18,23) 84.7794 -DE/DX = 0.0 ! ! D67 D(4,3,18,21) 98.6379 -DE/DX = 0.0 ! ! D68 D(4,3,18,23) -33.8848 -DE/DX = 0.0 ! ! D69 D(9,3,18,21) -23.1763 -DE/DX = 0.0 ! ! D70 D(9,3,18,23) -155.699 -DE/DX = 0.0 ! ! D71 D(20,3,18,21) -105.8535 -DE/DX = 0.0 ! ! D72 D(20,3,18,23) 121.6238 -DE/DX = 0.0 ! ! D73 D(17,3,20,2) -115.2538 -DE/DX = 0.0 ! ! D74 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D75 D(3,4,5,11) -170.3246 -DE/DX = 0.0 ! ! D76 D(3,4,5,16) -46.3986 -DE/DX = 0.0 ! ! D77 D(10,4,5,6) 170.3235 -DE/DX = 0.0 ! ! D78 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D79 D(10,4,5,16) 123.9258 -DE/DX = 0.0 ! ! D80 D(17,4,5,6) 46.3988 -DE/DX = 0.0 ! ! D81 D(17,4,5,11) -123.9248 -DE/DX = 0.0 ! ! D82 D(17,4,5,16) 0.0011 -DE/DX = 0.0 ! ! D83 D(5,4,17,2) -91.5587 -DE/DX = 0.0 ! ! D84 D(5,4,17,8) -99.5696 -DE/DX = 0.0 ! ! D85 D(5,4,17,9) -155.4609 -DE/DX = 0.0 ! ! D86 D(5,4,17,16) -0.0022 -DE/DX = 0.0 ! ! D87 D(5,4,17,18) 107.2053 -DE/DX = 0.0 ! ! D88 D(5,4,17,20) -132.4361 -DE/DX = 0.0 ! ! D89 D(10,4,17,2) 143.2035 -DE/DX = 0.0 ! ! D90 D(10,4,17,8) 135.1927 -DE/DX = 0.0 ! ! D91 D(10,4,17,9) 79.3013 -DE/DX = 0.0 ! ! D92 D(10,4,17,16) -125.24 -DE/DX = 0.0 ! ! D93 D(10,4,17,18) -18.0325 -DE/DX = 0.0 ! ! D94 D(10,4,17,20) 102.3261 -DE/DX = 0.0 ! ! D95 D(4,5,6,1) 33.6812 -DE/DX = 0.0 ! ! D96 D(4,5,6,12) -169.2289 -DE/DX = 0.0 ! ! D97 D(4,5,6,19) -68.7317 -DE/DX = 0.0 ! ! D98 D(11,5,6,1) -156.0358 -DE/DX = 0.0 ! ! D99 D(11,5,6,12) 1.0542 -DE/DX = 0.0 ! ! D100 D(11,5,6,19) 101.5513 -DE/DX = 0.0 ! ! D101 D(4,5,16,1) 91.5565 -DE/DX = 0.0 ! ! D102 D(4,5,16,7) 99.5674 -DE/DX = 0.0 ! ! D103 D(4,5,16,12) 155.4594 -DE/DX = 0.0 ! ! D104 D(4,5,16,15) -107.2087 -DE/DX = 0.0 ! ! D105 D(4,5,16,17) -0.0022 -DE/DX = 0.0 ! ! D106 D(4,5,16,19) 132.433 -DE/DX = 0.0 ! ! D107 D(11,5,16,1) -143.2033 -DE/DX = 0.0 ! ! D108 D(11,5,16,7) -135.1923 -DE/DX = 0.0 ! ! D109 D(11,5,16,12) -79.3004 -DE/DX = 0.0 ! ! D110 D(11,5,16,15) 18.0315 -DE/DX = 0.0 ! ! D111 D(11,5,16,17) 125.2381 -DE/DX = 0.0 ! ! D112 D(11,5,16,19) -102.3268 -DE/DX = 0.0 ! ! D113 D(16,6,19,1) 115.2562 -DE/DX = 0.0 ! ! D114 D(22,15,16,1) -72.638 -DE/DX = 0.0 ! ! D115 D(22,15,16,5) -93.6217 -DE/DX = 0.0 ! ! D116 D(22,15,16,6) -68.902 -DE/DX = 0.0 ! ! D117 D(22,15,16,7) -41.6675 -DE/DX = 0.0 ! ! D118 D(22,15,16,12) -45.6876 -DE/DX = 0.0 ! ! D119 D(22,15,16,17) 179.092 -DE/DX = 0.0 ! ! D120 D(22,15,16,19) 25.4478 -DE/DX = 0.0 ! ! D121 D(23,15,16,1) 107.9436 -DE/DX = 0.0 ! ! D122 D(23,15,16,5) 86.96 -DE/DX = 0.0 ! ! D123 D(23,15,16,6) 111.6796 -DE/DX = 0.0 ! ! D124 D(23,15,16,7) 138.9141 -DE/DX = 0.0 ! ! D125 D(23,15,16,12) 134.894 -DE/DX = 0.0 ! ! D126 D(23,15,16,17) -0.3264 -DE/DX = 0.0 ! ! D127 D(23,15,16,19) -153.9706 -DE/DX = 0.0 ! ! D128 D(16,15,23,18) 0.5287 -DE/DX = 0.0 ! ! D129 D(22,15,23,18) -179.011 -DE/DX = 0.0 ! ! D130 D(1,16,17,2) 0.0004 -DE/DX = 0.0 ! ! D131 D(1,16,17,3) -29.1435 -DE/DX = 0.0 ! ! D132 D(1,16,17,4) -54.6888 -DE/DX = 0.0 ! ! D133 D(1,16,17,8) 22.4652 -DE/DX = 0.0 ! ! D134 D(1,16,17,9) -29.6197 -DE/DX = 0.0 ! ! D135 D(1,16,17,18) -135.8619 -DE/DX = 0.0 ! ! D136 D(1,16,17,20) 72.403 -DE/DX = 0.0 ! ! D137 D(5,16,17,2) 54.6903 -DE/DX = 0.0 ! ! D138 D(5,16,17,3) 25.5465 -DE/DX = 0.0 ! ! D139 D(5,16,17,4) 0.0011 -DE/DX = 0.0 ! ! D140 D(5,16,17,8) 77.1551 -DE/DX = 0.0 ! ! D141 D(5,16,17,9) 25.0703 -DE/DX = 0.0 ! ! D142 D(5,16,17,18) -81.172 -DE/DX = 0.0 ! ! D143 D(5,16,17,20) 127.0929 -DE/DX = 0.0 ! ! D144 D(6,16,17,2) 29.1449 -DE/DX = 0.0 ! ! D145 D(6,16,17,3) 0.0011 -DE/DX = 0.0 ! ! D146 D(6,16,17,4) -25.5443 -DE/DX = 0.0 ! ! D147 D(6,16,17,8) 51.6097 -DE/DX = 0.0 ! ! D148 D(6,16,17,9) -0.4751 -DE/DX = 0.0 ! ! D149 D(6,16,17,18) -106.7174 -DE/DX = 0.0 ! ! D150 D(6,16,17,20) 101.5475 -DE/DX = 0.0 ! ! D151 D(7,16,17,2) -22.4645 -DE/DX = 0.0 ! ! D152 D(7,16,17,3) -51.6083 -DE/DX = 0.0 ! ! D153 D(7,16,17,4) -77.1537 -DE/DX = 0.0 ! ! D154 D(7,16,17,8) 0.0003 -DE/DX = 0.0 ! ! D155 D(7,16,17,9) -52.0845 -DE/DX = 0.0 ! ! D156 D(7,16,17,18) -158.3268 -DE/DX = 0.0 ! ! D157 D(7,16,17,20) 49.9381 -DE/DX = 0.0 ! ! D158 D(12,16,17,2) 29.622 -DE/DX = 0.0 ! ! D159 D(12,16,17,3) 0.4782 -DE/DX = 0.0 ! ! D160 D(12,16,17,4) -25.0672 -DE/DX = 0.0 ! ! D161 D(12,16,17,8) 52.0868 -DE/DX = 0.0 ! ! D162 D(12,16,17,9) 0.002 -DE/DX = 0.0 ! ! D163 D(12,16,17,18) -106.2403 -DE/DX = 0.0 ! ! D164 D(12,16,17,20) 102.0246 -DE/DX = 0.0 ! ! D165 D(15,16,17,2) 135.8643 -DE/DX = 0.0 ! ! D166 D(15,16,17,3) 106.7205 -DE/DX = 0.0 ! ! D167 D(15,16,17,4) 81.1751 -DE/DX = 0.0 ! ! D168 D(15,16,17,8) 158.3291 -DE/DX = 0.0 ! ! D169 D(15,16,17,9) 106.2443 -DE/DX = 0.0 ! ! D170 D(15,16,17,18) 0.002 -DE/DX = 0.0 ! ! D171 D(15,16,17,20) -151.7331 -DE/DX = 0.0 ! ! D172 D(19,16,17,2) -72.4075 -DE/DX = 0.0 ! ! D173 D(19,16,17,3) -101.5513 -DE/DX = 0.0 ! ! D174 D(19,16,17,4) -127.0966 -DE/DX = 0.0 ! ! D175 D(19,16,17,8) -49.9427 -DE/DX = 0.0 ! ! D176 D(19,16,17,9) -102.0275 -DE/DX = 0.0 ! ! D177 D(19,16,17,18) 151.7303 -DE/DX = 0.0 ! ! D178 D(19,16,17,20) -0.0049 -DE/DX = 0.0 ! ! D179 D(2,17,18,21) 72.6378 -DE/DX = 0.0 ! ! D180 D(2,17,18,23) -107.9439 -DE/DX = 0.0 ! ! D181 D(4,17,18,21) 93.6197 -DE/DX = 0.0 ! ! D182 D(4,17,18,23) -86.962 -DE/DX = 0.0 ! ! D183 D(8,17,18,21) 41.6685 -DE/DX = 0.0 ! ! D184 D(8,17,18,23) -138.9132 -DE/DX = 0.0 ! ! D185 D(9,17,18,21) 45.6873 -DE/DX = 0.0 ! ! D186 D(9,17,18,23) -134.8944 -DE/DX = 0.0 ! ! D187 D(16,17,18,21) -179.0953 -DE/DX = 0.0 ! ! D188 D(16,17,18,23) 0.323 -DE/DX = 0.0 ! ! D189 D(20,17,18,21) -25.4446 -DE/DX = 0.0 ! ! D190 D(20,17,18,23) 153.9737 -DE/DX = 0.0 ! ! D191 D(3,18,23,15) -53.2308 -DE/DX = 0.0 ! ! D192 D(17,18,23,15) -0.5274 -DE/DX = 0.0 ! ! D193 D(21,18,23,15) 179.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-131|Freq|RAM1|ZDO|C10H10O3|AM4010|05-Dec-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Maleicadduct_o pt_endonew2||0,1|C,2.405197203,-0.7562462366,-0.5031338929|C,2.4016767 225,0.7667144575,-0.503291824|C,1.2969510353,1.360017754,0.3024605433| C,0.8339025124,0.7004044378,1.4387286903|C,0.8370968491,-0.6968255196, 1.4388332665|C,1.3031429675,-1.3544785831,0.3026449115|H,2.3636213828, -1.1393297506,-1.55734722|H,2.3582386538,1.1493847626,-1.5575780922|H, 1.1449777699,2.4466631326,0.1961322418|H,0.330427267,1.2550850094,2.24 50986216|H,0.3361663378,-1.2536871357,2.2452840737|H,1.1562348632,-2.4 418484943,0.196545195|H,3.3726924979,1.137080791,-0.0695888474|H,3.377 8723627,-1.1220331859,-0.0692656341|C,-1.4641836658,-1.1433383609,-0.2 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File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 13:04:02 2012.