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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 04-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\maleicadduct_freq_exo.chk ----------------------------------------- # freq=modredundant am1 geom=connectivity ----------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=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=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Maleicadduct_freq_exo --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.96551 -0.76022 1.43971 C -0.9666 0.76206 1.43868 C -1.3719 1.35533 0.1336 C -2.30703 0.69674 -0.66405 C -2.30572 -0.70022 -0.66314 C -1.36887 -1.35585 0.13506 H 0.04583 -1.14375 1.74564 H 0.04429 1.14733 1.74388 H -1.21347 2.44106 0.02858 H -2.91473 1.25237 -1.39272 H -2.91251 -1.258 -1.39093 H -1.20881 -2.44155 0.03213 H -1.69326 1.13212 2.21538 H -1.69192 -1.13015 2.21665 C 1.42465 1.14012 -0.23877 C 0.29221 0.7049 -1.10067 C 0.29247 -0.70529 -1.10024 C 1.42538 -1.13951 -0.23832 H -0.06534 1.3466 -1.9095 H -0.06543 -1.34746 -1.90854 O 1.88598 -2.21832 0.09891 O 1.88446 2.21934 0.09821 O 2.07716 0.0006 0.27391 The following ModRedundant input section has been read: B 3 16 D B 6 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1241 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1716 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.4252 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.397 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(4,16) 2.6357 calculate D2E/DX2 analytically ! ! R15 R(4,19) 2.6455 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.3945 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(5,17) 2.6347 calculate D2E/DX2 analytically ! ! R19 R(5,20) 2.6436 calculate D2E/DX2 analytically ! ! R20 R(6,12) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(6,17) 2.1701 calculate D2E/DX2 analytically ! ! R22 R(6,20) 2.4239 calculate D2E/DX2 analytically ! ! R23 R(7,18) 2.4165 calculate D2E/DX2 analytically ! ! R24 R(7,21) 2.6931 calculate D2E/DX2 analytically ! ! R25 R(7,23) 2.7571 calculate D2E/DX2 analytically ! ! R26 R(8,15) 2.4159 calculate D2E/DX2 analytically ! ! R27 R(8,22) 2.6914 calculate D2E/DX2 analytically ! ! R28 R(8,23) 2.7583 calculate D2E/DX2 analytically ! ! R29 R(9,16) 2.5606 calculate D2E/DX2 analytically ! ! R30 R(12,17) 2.5594 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R32 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R33 R(15,23) 1.4096 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.4102 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.4883 calculate D2E/DX2 analytically ! ! R37 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R38 R(18,21) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(18,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5163 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.001 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.1787 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.2132 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.3487 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.2905 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5168 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9945 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.1834 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2447 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.3238 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.284 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.7004 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.8888 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 99.7964 calculate D2E/DX2 analytically ! ! A16 A(2,3,19) 126.157 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 120.4715 calculate D2E/DX2 analytically ! ! A18 A(9,3,19) 81.1319 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.1186 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.7343 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.4162 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 90.1307 calculate D2E/DX2 analytically ! ! A23 A(5,4,19) 104.1913 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 115.7028 calculate D2E/DX2 analytically ! ! A25 A(10,4,19) 91.8456 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 118.1089 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 120.4199 calculate D2E/DX2 analytically ! ! A28 A(4,5,17) 90.1568 calculate D2E/DX2 analytically ! ! A29 A(4,5,20) 104.2003 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 120.7382 calculate D2E/DX2 analytically ! ! A31 A(11,5,17) 115.6853 calculate D2E/DX2 analytically ! ! A32 A(11,5,20) 91.8135 calculate D2E/DX2 analytically ! ! A33 A(1,6,5) 119.6808 calculate D2E/DX2 analytically ! ! A34 A(1,6,12) 115.8658 calculate D2E/DX2 analytically ! ! A35 A(1,6,17) 99.8671 calculate D2E/DX2 analytically ! ! A36 A(1,6,20) 126.2519 calculate D2E/DX2 analytically ! ! A37 A(5,6,12) 120.4764 calculate D2E/DX2 analytically ! ! A38 A(12,6,20) 81.1753 calculate D2E/DX2 analytically ! ! A39 A(1,7,18) 106.8338 calculate D2E/DX2 analytically ! ! A40 A(1,7,21) 125.7677 calculate D2E/DX2 analytically ! ! A41 A(1,7,23) 112.0846 calculate D2E/DX2 analytically ! ! A42 A(21,7,23) 48.3787 calculate D2E/DX2 analytically ! ! A43 A(2,8,15) 106.8576 calculate D2E/DX2 analytically ! ! A44 A(2,8,22) 125.8305 calculate D2E/DX2 analytically ! ! A45 A(2,8,23) 112.0615 calculate D2E/DX2 analytically ! ! A46 A(22,8,23) 48.3817 calculate D2E/DX2 analytically ! ! A47 A(8,15,16) 92.3723 calculate D2E/DX2 analytically ! ! A48 A(16,15,22) 134.8428 calculate D2E/DX2 analytically ! ! A49 A(16,15,23) 109.0547 calculate D2E/DX2 analytically ! ! A50 A(22,15,23) 116.1024 calculate D2E/DX2 analytically ! ! A51 A(3,16,15) 99.5759 calculate D2E/DX2 analytically ! ! A52 A(3,16,17) 107.4268 calculate D2E/DX2 analytically ! ! A53 A(4,16,9) 49.3938 calculate D2E/DX2 analytically ! ! A54 A(4,16,15) 130.9498 calculate D2E/DX2 analytically ! ! A55 A(4,16,17) 89.8301 calculate D2E/DX2 analytically ! ! A56 A(9,16,15) 89.642 calculate D2E/DX2 analytically ! ! A57 A(9,16,17) 132.6883 calculate D2E/DX2 analytically ! ! A58 A(9,16,19) 74.6824 calculate D2E/DX2 analytically ! ! A59 A(15,16,17) 106.9855 calculate D2E/DX2 analytically ! ! A60 A(15,16,19) 120.3974 calculate D2E/DX2 analytically ! ! A61 A(17,16,19) 125.9858 calculate D2E/DX2 analytically ! ! A62 A(5,17,12) 49.4182 calculate D2E/DX2 analytically ! ! A63 A(5,17,16) 89.8824 calculate D2E/DX2 analytically ! ! A64 A(5,17,18) 130.9317 calculate D2E/DX2 analytically ! ! A65 A(6,17,16) 107.4468 calculate D2E/DX2 analytically ! ! A66 A(6,17,18) 99.5338 calculate D2E/DX2 analytically ! ! A67 A(12,17,16) 132.7191 calculate D2E/DX2 analytically ! ! A68 A(12,17,18) 89.562 calculate D2E/DX2 analytically ! ! A69 A(12,17,20) 74.7199 calculate D2E/DX2 analytically ! ! A70 A(16,17,18) 106.9827 calculate D2E/DX2 analytically ! ! A71 A(16,17,20) 125.976 calculate D2E/DX2 analytically ! ! A72 A(18,17,20) 120.4178 calculate D2E/DX2 analytically ! ! A73 A(7,18,17) 92.3736 calculate D2E/DX2 analytically ! ! A74 A(17,18,21) 134.8436 calculate D2E/DX2 analytically ! ! A75 A(17,18,23) 109.0529 calculate D2E/DX2 analytically ! ! A76 A(21,18,23) 116.1035 calculate D2E/DX2 analytically ! ! A77 A(7,23,8) 49.0881 calculate D2E/DX2 analytically ! ! A78 A(7,23,15) 100.872 calculate D2E/DX2 analytically ! ! A79 A(8,23,18) 100.9022 calculate D2E/DX2 analytically ! ! A80 A(15,23,18) 107.916 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0488 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -124.0013 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.734 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 124.0621 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0119 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -116.2527 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -119.6645 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 116.2854 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 0.0207 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.9374 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.3789 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) 65.9607 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,20) 71.0934 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,5) -156.8354 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,12) 45.4809 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,17) -57.9372 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,20) -52.8045 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,5) 87.8122 calculate D2E/DX2 analytically ! ! D19 D(14,1,6,12) -69.8715 calculate D2E/DX2 analytically ! ! D20 D(14,1,6,17) -173.2897 calculate D2E/DX2 analytically ! ! D21 D(14,1,6,20) -168.157 calculate D2E/DX2 analytically ! ! D22 D(2,1,7,18) -83.5551 calculate D2E/DX2 analytically ! ! D23 D(2,1,7,21) -105.1421 calculate D2E/DX2 analytically ! ! D24 D(2,1,7,23) -51.3792 calculate D2E/DX2 analytically ! ! D25 D(6,1,7,18) 42.3543 calculate D2E/DX2 analytically ! ! D26 D(6,1,7,21) 20.7673 calculate D2E/DX2 analytically ! ! D27 D(6,1,7,23) 74.5302 calculate D2E/DX2 analytically ! ! D28 D(14,1,7,18) 158.3719 calculate D2E/DX2 analytically ! ! D29 D(14,1,7,21) 136.7849 calculate D2E/DX2 analytically ! ! D30 D(14,1,7,23) -169.4523 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) 32.8487 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,9) -169.3676 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,16) -65.9961 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,19) -71.1797 calculate D2E/DX2 analytically ! ! D35 D(8,2,3,4) 156.7628 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,9) -45.4534 calculate D2E/DX2 analytically ! ! D37 D(8,2,3,16) 57.9181 calculate D2E/DX2 analytically ! ! D38 D(8,2,3,19) 52.7344 calculate D2E/DX2 analytically ! ! D39 D(13,2,3,4) -87.8899 calculate D2E/DX2 analytically ! ! D40 D(13,2,3,9) 69.8939 calculate D2E/DX2 analytically ! ! D41 D(13,2,3,16) 173.2654 calculate D2E/DX2 analytically ! ! D42 D(13,2,3,19) 168.0817 calculate D2E/DX2 analytically ! ! D43 D(1,2,8,15) 83.488 calculate D2E/DX2 analytically ! ! D44 D(1,2,8,22) 105.0688 calculate D2E/DX2 analytically ! ! D45 D(1,2,8,23) 51.3176 calculate D2E/DX2 analytically ! ! D46 D(3,2,8,15) -42.4399 calculate D2E/DX2 analytically ! ! D47 D(3,2,8,22) -20.8592 calculate D2E/DX2 analytically ! ! D48 D(3,2,8,23) -74.6104 calculate D2E/DX2 analytically ! ! D49 D(13,2,8,15) -158.4405 calculate D2E/DX2 analytically ! ! D50 D(13,2,8,22) -136.8597 calculate D2E/DX2 analytically ! ! D51 D(13,2,8,23) 169.3891 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,5) -34.3418 calculate D2E/DX2 analytically ! ! D53 D(2,3,4,10) 155.4123 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,5) 168.9036 calculate D2E/DX2 analytically ! ! D55 D(9,3,4,10) -1.3424 calculate D2E/DX2 analytically ! ! D56 D(2,3,16,15) -49.8745 calculate D2E/DX2 analytically ! ! D57 D(2,3,16,17) 61.4387 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) -0.026 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,11) -170.2904 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,17) -50.0102 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,20) -69.5456 calculate D2E/DX2 analytically ! ! D62 D(10,4,5,6) 170.2522 calculate D2E/DX2 analytically ! ! D63 D(10,4,5,11) -0.0122 calculate D2E/DX2 analytically ! ! D64 D(10,4,5,17) 120.2679 calculate D2E/DX2 analytically ! ! D65 D(10,4,5,20) 100.7326 calculate D2E/DX2 analytically ! ! D66 D(16,4,5,6) 49.97 calculate D2E/DX2 analytically ! ! D67 D(16,4,5,11) -120.2945 calculate D2E/DX2 analytically ! ! D68 D(16,4,5,17) -0.0143 calculate D2E/DX2 analytically ! ! D69 D(16,4,5,20) -19.5497 calculate D2E/DX2 analytically ! ! D70 D(19,4,5,6) 69.4757 calculate D2E/DX2 analytically ! ! D71 D(19,4,5,11) -100.7887 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,17) 19.4914 calculate D2E/DX2 analytically ! ! D73 D(19,4,5,20) -0.044 calculate D2E/DX2 analytically ! ! D74 D(5,4,16,9) -153.5591 calculate D2E/DX2 analytically ! ! D75 D(5,4,16,15) -112.568 calculate D2E/DX2 analytically ! ! D76 D(5,4,16,17) 0.0268 calculate D2E/DX2 analytically ! ! D77 D(10,4,16,9) 82.1794 calculate D2E/DX2 analytically ! ! D78 D(10,4,16,15) 123.1706 calculate D2E/DX2 analytically ! ! D79 D(10,4,16,17) -124.2347 calculate D2E/DX2 analytically ! ! D80 D(16,4,19,3) -59.1993 calculate D2E/DX2 analytically ! ! D81 D(4,5,6,1) 34.4045 calculate D2E/DX2 analytically ! ! D82 D(4,5,6,12) -168.9521 calculate D2E/DX2 analytically ! ! D83 D(11,5,6,1) -155.3634 calculate D2E/DX2 analytically ! ! D84 D(11,5,6,12) 1.28 calculate D2E/DX2 analytically ! ! D85 D(4,5,17,12) 153.5367 calculate D2E/DX2 analytically ! ! D86 D(4,5,17,16) 0.0268 calculate D2E/DX2 analytically ! ! D87 D(4,5,17,18) 112.6603 calculate D2E/DX2 analytically ! ! D88 D(11,5,17,12) -82.1881 calculate D2E/DX2 analytically ! ! D89 D(11,5,17,16) 124.302 calculate D2E/DX2 analytically ! ! D90 D(11,5,17,18) -123.0645 calculate D2E/DX2 analytically ! ! D91 D(1,6,17,16) -61.3342 calculate D2E/DX2 analytically ! ! D92 D(1,6,17,18) 49.965 calculate D2E/DX2 analytically ! ! D93 D(17,6,20,5) -110.5862 calculate D2E/DX2 analytically ! ! D94 D(1,7,18,17) -3.9426 calculate D2E/DX2 analytically ! ! D95 D(1,7,23,8) 53.7908 calculate D2E/DX2 analytically ! ! D96 D(1,7,23,15) 18.6537 calculate D2E/DX2 analytically ! ! D97 D(21,7,23,8) 172.6913 calculate D2E/DX2 analytically ! ! D98 D(21,7,23,15) 137.5542 calculate D2E/DX2 analytically ! ! D99 D(2,8,15,16) 4.03 calculate D2E/DX2 analytically ! ! D100 D(2,8,23,7) -53.7721 calculate D2E/DX2 analytically ! ! D101 D(2,8,23,18) -18.5533 calculate D2E/DX2 analytically ! ! D102 D(22,8,23,7) -172.7747 calculate D2E/DX2 analytically ! ! D103 D(22,8,23,18) -137.556 calculate D2E/DX2 analytically ! ! D104 D(8,15,16,3) 22.215 calculate D2E/DX2 analytically ! ! D105 D(8,15,16,4) 15.6813 calculate D2E/DX2 analytically ! ! D106 D(8,15,16,9) 45.5492 calculate D2E/DX2 analytically ! ! D107 D(8,15,16,17) -89.4454 calculate D2E/DX2 analytically ! ! D108 D(8,15,16,19) 117.4935 calculate D2E/DX2 analytically ! ! D109 D(22,15,16,3) -69.0157 calculate D2E/DX2 analytically ! ! D110 D(22,15,16,4) -75.5495 calculate D2E/DX2 analytically ! ! D111 D(22,15,16,9) -45.6816 calculate D2E/DX2 analytically ! ! D112 D(22,15,16,17) 179.3239 calculate D2E/DX2 analytically ! ! D113 D(22,15,16,19) 26.2627 calculate D2E/DX2 analytically ! ! D114 D(23,15,16,3) 111.1189 calculate D2E/DX2 analytically ! ! D115 D(23,15,16,4) 104.5851 calculate D2E/DX2 analytically ! ! D116 D(23,15,16,9) 134.453 calculate D2E/DX2 analytically ! ! D117 D(23,15,16,17) -0.5415 calculate D2E/DX2 analytically ! ! D118 D(23,15,16,19) -153.6027 calculate D2E/DX2 analytically ! ! D119 D(16,15,23,7) -62.0938 calculate D2E/DX2 analytically ! ! D120 D(16,15,23,18) 0.8968 calculate D2E/DX2 analytically ! ! D121 D(22,15,23,7) 118.0125 calculate D2E/DX2 analytically ! ! D122 D(22,15,23,18) -178.997 calculate D2E/DX2 analytically ! ! D123 D(3,16,17,5) 27.0211 calculate D2E/DX2 analytically ! ! D124 D(3,16,17,6) -0.0559 calculate D2E/DX2 analytically ! ! D125 D(3,16,17,12) -0.4365 calculate D2E/DX2 analytically ! ! D126 D(3,16,17,18) -106.1678 calculate D2E/DX2 analytically ! ! D127 D(3,16,17,20) 102.6864 calculate D2E/DX2 analytically ! ! D128 D(4,16,17,5) -0.0142 calculate D2E/DX2 analytically ! ! D129 D(4,16,17,6) -27.0912 calculate D2E/DX2 analytically ! ! D130 D(4,16,17,12) -27.4718 calculate D2E/DX2 analytically ! ! D131 D(4,16,17,18) -133.2031 calculate D2E/DX2 analytically ! ! D132 D(4,16,17,20) 75.6511 calculate D2E/DX2 analytically ! ! D133 D(9,16,17,5) 27.3387 calculate D2E/DX2 analytically ! ! D134 D(9,16,17,6) 0.2617 calculate D2E/DX2 analytically ! ! D135 D(9,16,17,12) -0.1189 calculate D2E/DX2 analytically ! ! D136 D(9,16,17,18) -105.8502 calculate D2E/DX2 analytically ! ! D137 D(9,16,17,20) 103.004 calculate D2E/DX2 analytically ! ! D138 D(15,16,17,5) 133.1734 calculate D2E/DX2 analytically ! ! D139 D(15,16,17,6) 106.0963 calculate D2E/DX2 analytically ! ! D140 D(15,16,17,12) 105.7157 calculate D2E/DX2 analytically ! ! D141 D(15,16,17,18) -0.0156 calculate D2E/DX2 analytically ! ! D142 D(15,16,17,20) -151.1614 calculate D2E/DX2 analytically ! ! D143 D(19,16,17,5) -75.7031 calculate D2E/DX2 analytically ! ! D144 D(19,16,17,6) -102.7801 calculate D2E/DX2 analytically ! ! D145 D(19,16,17,12) -103.1607 calculate D2E/DX2 analytically ! ! D146 D(19,16,17,18) 151.108 calculate D2E/DX2 analytically ! ! D147 D(19,16,17,20) -0.0378 calculate D2E/DX2 analytically ! ! D148 D(5,17,18,7) -15.8003 calculate D2E/DX2 analytically ! ! D149 D(5,17,18,21) 75.5145 calculate D2E/DX2 analytically ! ! D150 D(5,17,18,23) -104.6211 calculate D2E/DX2 analytically ! ! D151 D(6,17,18,7) -22.2761 calculate D2E/DX2 analytically ! ! D152 D(6,17,18,21) 69.0387 calculate D2E/DX2 analytically ! ! D153 D(6,17,18,23) -111.0968 calculate D2E/DX2 analytically ! ! D154 D(12,17,18,7) -45.6046 calculate D2E/DX2 analytically ! ! D155 D(12,17,18,21) 45.7101 calculate D2E/DX2 analytically ! ! D156 D(12,17,18,23) -134.4254 calculate D2E/DX2 analytically ! ! D157 D(16,17,18,7) 89.3886 calculate D2E/DX2 analytically ! ! D158 D(16,17,18,21) -179.2966 calculate D2E/DX2 analytically ! ! D159 D(16,17,18,23) 0.5678 calculate D2E/DX2 analytically ! ! D160 D(20,17,18,7) -117.5394 calculate D2E/DX2 analytically ! ! D161 D(20,17,18,21) -26.2246 calculate D2E/DX2 analytically ! ! D162 D(20,17,18,23) 153.6398 calculate D2E/DX2 analytically ! ! D163 D(17,18,23,8) 62.0225 calculate D2E/DX2 analytically ! ! D164 D(17,18,23,15) -0.9065 calculate D2E/DX2 analytically ! ! D165 D(21,18,23,8) -118.0845 calculate D2E/DX2 analytically ! ! D166 D(21,18,23,15) 178.9865 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965509 -0.760216 1.439714 2 6 0 -0.966596 0.762059 1.438678 3 6 0 -1.371901 1.355334 0.133604 4 6 0 -2.307025 0.696743 -0.664051 5 6 0 -2.305718 -0.700223 -0.663140 6 6 0 -1.368867 -1.355849 0.135064 7 1 0 0.045826 -1.143752 1.745642 8 1 0 0.044290 1.147334 1.743883 9 1 0 -1.213470 2.441061 0.028580 10 1 0 -2.914730 1.252373 -1.392724 11 1 0 -2.912509 -1.257997 -1.390925 12 1 0 -1.208812 -2.441549 0.032125 13 1 0 -1.693259 1.132118 2.215379 14 1 0 -1.691916 -1.130154 2.216646 15 6 0 1.424647 1.140116 -0.238770 16 6 0 0.292209 0.704902 -1.100668 17 6 0 0.292468 -0.705286 -1.100238 18 6 0 1.425377 -1.139512 -0.238324 19 1 0 -0.065343 1.346597 -1.909497 20 1 0 -0.065428 -1.347458 -1.908544 21 8 0 1.885984 -2.218321 0.098905 22 8 0 1.884463 2.219344 0.098213 23 8 0 2.077157 0.000604 0.273910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522276 0.000000 3 C 2.519252 1.489787 0.000000 4 C 2.889329 2.494491 1.394436 0.000000 5 C 2.494344 2.889490 2.394187 1.396967 0.000000 6 C 1.489828 2.519279 2.711185 2.394130 1.394512 7 H 1.124051 2.179757 3.294548 3.837962 3.395395 8 H 2.179670 1.124045 2.154497 3.395565 3.837937 9 H 3.507272 2.206439 1.102240 2.172152 3.396932 10 H 3.984053 3.471667 2.172694 1.099543 2.171594 11 H 3.471471 3.984201 3.395167 2.171627 1.099535 12 H 2.206215 3.507159 3.801739 3.397000 2.172283 13 H 2.170761 1.126165 2.118226 2.976135 3.466764 14 H 1.126119 2.170667 3.258700 3.466169 2.975695 15 C 3.484453 2.945302 2.829428 3.781907 4.181215 16 C 3.190919 2.834808 2.171578 2.635663 2.985805 17 C 2.834939 3.191307 2.922096 2.985516 2.634701 18 C 2.945507 3.485662 3.766610 4.181375 3.780809 19 H 4.057853 3.516279 2.425166 2.645484 3.280573 20 H 3.516508 4.057839 3.630747 3.279067 2.643642 21 O 3.472010 4.337611 4.835910 5.163431 4.522798 22 O 4.335867 3.471176 3.369224 4.524150 5.163443 23 O 3.346007 3.346779 3.708231 4.537117 4.536388 6 7 8 9 10 6 C 0.000000 7 H 2.154136 0.000000 8 H 3.294121 2.291087 0.000000 9 H 3.801580 4.169534 2.489569 0.000000 10 H 3.395092 4.935144 4.313367 2.515426 0.000000 11 H 2.172797 4.313102 4.935109 4.311004 2.510372 12 H 1.102252 2.488882 4.168988 4.882614 4.311080 13 H 3.259282 2.902525 1.800449 2.593380 3.811149 14 H 2.118557 1.800494 2.902562 4.215462 4.494359 15 C 3.764746 3.324920 2.415854 2.953573 4.491593 16 C 2.921113 3.402897 2.889408 2.560570 3.266417 17 C 2.170078 2.890003 3.403354 3.666276 3.768832 18 C 2.827370 2.416464 3.326591 4.455924 5.088249 19 H 3.630788 4.424278 3.660452 2.504434 2.897402 20 H 2.423914 3.661550 4.424505 4.407190 3.891492 21 O 3.367376 2.693069 4.174377 5.596553 6.108807 22 O 4.833996 4.171933 2.691407 3.106637 5.117634 23 O 3.705985 2.757146 2.758325 4.104174 5.409578 11 12 13 14 15 11 H 0.000000 12 H 2.515641 0.000000 13 H 4.494958 4.215730 0.000000 14 H 3.810611 2.593314 2.262273 0.000000 15 C 5.088156 4.453854 3.967902 4.571232 0.000000 16 C 3.769276 3.665575 3.888543 4.278873 1.488185 17 C 3.265251 2.559433 4.279309 3.888446 2.330121 18 C 4.489965 2.950829 4.572401 3.967932 2.279628 19 H 3.893479 4.407660 4.439675 5.079871 2.248118 20 H 2.895134 2.504108 5.079850 4.439581 3.346116 21 O 5.115403 3.103555 5.340027 4.297709 3.406751 22 O 6.109040 5.594340 4.297039 5.338294 1.220541 23 O 5.408560 4.101239 4.389267 4.388479 1.409645 16 17 18 19 20 16 C 0.000000 17 C 1.410188 0.000000 18 C 2.330144 1.488264 0.000000 19 H 1.092621 2.234536 3.346013 0.000000 20 H 2.234446 1.092627 2.248416 2.694055 0.000000 21 O 3.538973 2.503300 1.220537 4.533210 2.931938 22 O 2.503223 3.538954 3.406748 2.931609 4.533346 23 O 2.360411 2.360440 1.409633 3.342046 3.342312 21 22 23 21 O 0.000000 22 O 4.437665 0.000000 23 O 2.234010 2.234012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965509 -0.760216 1.439714 2 6 0 -0.966596 0.762059 1.438678 3 6 0 -1.371901 1.355334 0.133604 4 6 0 -2.307025 0.696743 -0.664051 5 6 0 -2.305718 -0.700223 -0.663140 6 6 0 -1.368867 -1.355849 0.135064 7 1 0 0.045826 -1.143752 1.745642 8 1 0 0.044290 1.147334 1.743883 9 1 0 -1.213470 2.441061 0.028580 10 1 0 -2.914730 1.252373 -1.392724 11 1 0 -2.912509 -1.257997 -1.390925 12 1 0 -1.208812 -2.441549 0.032125 13 1 0 -1.693259 1.132118 2.215379 14 1 0 -1.691916 -1.130154 2.216646 15 6 0 1.424647 1.140116 -0.238770 16 6 0 0.292209 0.704902 -1.100668 17 6 0 0.292468 -0.705286 -1.100238 18 6 0 1.425377 -1.139512 -0.238324 19 1 0 -0.065343 1.346597 -1.909497 20 1 0 -0.065428 -1.347458 -1.908544 21 8 0 1.885984 -2.218321 0.098905 22 8 0 1.884463 2.219344 0.098213 23 8 0 2.077157 0.000604 0.273910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197846 0.8809727 0.6755277 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 470.5559825412 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) = -0.504190782956E-01 A.U. after 17 cycles Convg = 0.4391D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.34D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.62D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.58D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55550 -1.45652 -1.44457 -1.36912 -1.23237 Alpha occ. eigenvalues -- -1.19000 -1.18103 -0.97164 -0.89235 -0.86938 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67966 -0.66421 -0.65435 Alpha occ. eigenvalues -- -0.64680 -0.63206 -0.59050 -0.58325 -0.57021 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52981 -0.52321 Alpha occ. eigenvalues -- -0.48017 -0.46965 -0.45533 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36666 -0.34274 Alpha virt. eigenvalues -- -0.04047 -0.02012 0.03386 0.05258 0.06305 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11567 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12754 0.13248 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15771 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151499 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149065 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148756 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080968 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 0.892582 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861859 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859935 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861865 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 0.897027 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897008 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677301 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205545 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204886 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677319 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 0.829363 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829386 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263262 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263300 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264518 Mulliken atomic charges: 1 1 C -0.151499 2 C -0.151522 3 C -0.080571 4 C -0.149065 5 C -0.148756 6 C -0.080968 7 H 0.107418 8 H 0.107476 9 H 0.138141 10 H 0.140065 11 H 0.140063 12 H 0.138135 13 H 0.102973 14 H 0.102992 15 C 0.322699 16 C -0.205545 17 C -0.204886 18 C 0.322681 19 H 0.170637 20 H 0.170614 21 O -0.263262 22 O -0.263300 23 O -0.264518 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058911 2 C 0.058927 3 C 0.057570 4 C -0.009000 5 C -0.008693 6 C 0.057167 15 C 0.322699 16 C -0.034908 17 C -0.034272 18 C 0.322681 21 O -0.263262 22 O -0.263300 23 O -0.264518 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063065 2 C -0.063371 3 C -0.118725 4 C -0.157764 5 C -0.156469 6 C -0.120583 7 H 0.057026 8 H 0.057103 9 H 0.098348 10 H 0.140620 11 H 0.140644 12 H 0.098466 13 H 0.058261 14 H 0.058225 15 C 1.154981 16 C -0.136705 17 C -0.134769 18 C 1.154399 19 H 0.094491 20 H 0.094394 21 O -0.718007 22 O -0.718111 23 O -0.819406 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052186 2 C 0.051993 3 C -0.020376 4 C -0.017144 5 C -0.015825 6 C -0.022118 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 1.154981 16 C -0.042214 17 C -0.040376 18 C 1.154399 19 H 0.000000 20 H 0.000000 21 O -0.718007 22 O -0.718111 23 O -0.819406 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2676 Y= -0.0024 Z= -1.7822 Tot= 5.5610 N-N= 4.705559825412D+02 E-N=-8.432657712366D+02 KE=-4.714977441495D+01 Exact polarizability: 112.776 0.003 122.752 7.077 -0.003 70.307 Approx polarizability: 87.588 0.005 117.891 8.119 -0.008 51.710 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 --- -811.4064 -0.3012 -0.0916 -0.0047 4.6274 5.1404 Low frequencies --- 8.1124 61.3765 123.9953 ****** 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 -- -811.4064 61.3734 123.9952 Red. masses -- 7.0492 4.4919 7.1698 Frc consts -- 2.7344 0.0100 0.0649 IR Inten -- 97.2700 0.5534 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 2 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 6 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 7 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 10 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 11 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2485 167.5524 219.3001 Red. masses -- 8.3712 14.4042 4.4153 Frc consts -- 0.0956 0.2383 0.1251 IR Inten -- 4.1401 0.3693 0.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 2 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.09 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.10 0.00 0.05 0.05 0.00 0.03 0.08 -0.09 -0.07 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.06 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 7 1 0.24 -0.01 -0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 8 1 0.24 0.01 -0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 10 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 11 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.09 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.09 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.8008 258.2896 359.5373 Red. masses -- 3.8312 1.9137 3.0019 Frc consts -- 0.1244 0.0752 0.2286 IR Inten -- 3.3654 0.1326 2.8144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 2 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 5 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 6 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 7 1 -0.15 0.01 0.26 0.27 0.11 -0.28 -0.20 0.00 0.24 8 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 9 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 10 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 11 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 12 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 13 1 -0.23 0.01 0.05 -0.40 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.05 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.05 19 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 20 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6227 446.7292 501.1029 Red. masses -- 11.0418 7.0470 2.1233 Frc consts -- 0.9927 0.8286 0.3141 IR Inten -- 19.5853 0.0292 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 2 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 3 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 4 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 5 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 6 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 7 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 8 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 9 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 10 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 11 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 12 1 -0.12 -0.03 0.10 -0.01 0.01 0.05 -0.10 -0.03 0.08 13 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 14 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 15 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 20 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 21 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 22 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 23 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.8906 581.8785 601.5237 Red. masses -- 6.2307 5.5736 5.5640 Frc consts -- 1.1303 1.1119 1.1862 IR Inten -- 17.4362 0.4711 1.3302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 2 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 3 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 4 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 5 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 6 6 -0.01 -0.01 -0.03 -0.10 -0.07 -0.12 0.04 -0.31 -0.04 7 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 8 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 9 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 10 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 11 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 12 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 13 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 14 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 21 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 22 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 23 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2115 698.0429 734.4476 Red. masses -- 6.7813 12.1752 6.0522 Frc consts -- 1.8162 3.4954 1.9235 IR Inten -- 9.2662 0.8624 4.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 0.02 -0.13 -0.02 0.01 0.01 0.00 -0.04 0.00 0.02 4 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 6 6 0.02 0.13 -0.02 0.01 -0.01 0.00 0.04 0.00 -0.02 7 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 0.23 -0.17 -0.13 0.01 0.01 0.01 0.12 -0.04 -0.10 10 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 11 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 12 1 0.23 0.17 -0.13 0.01 -0.01 0.01 -0.12 -0.04 0.10 13 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 14 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 15 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 19 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 20 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.41 -0.22 0.16 21 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 -0.09 0.11 0.02 22 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 0.09 0.11 -0.02 23 8 0.12 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5606 802.4310 819.7279 Red. masses -- 5.8251 1.1452 1.2137 Frc consts -- 2.0431 0.4345 0.4805 IR Inten -- 7.5759 72.0644 0.3636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 2 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 6 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 7 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 8 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 9 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 10 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 11 1 0.00 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 12 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 13 1 -0.05 -0.01 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 1 -0.23 0.22 0.33 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 -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 -- 877.5497 891.8327 971.1063 Red. masses -- 1.5086 1.1534 1.4835 Frc consts -- 0.6845 0.5405 0.8243 IR Inten -- 1.2916 13.7241 1.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 2 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 6 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 7 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 8 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 9 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.17 0.01 -0.14 10 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 11 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.24 -0.03 0.12 12 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.19 0.00 0.16 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.19 14 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 -0.07 -0.02 0.39 -0.10 -0.28 -0.41 0.16 0.33 20 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 0.01 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 0.00 0.00 25 26 27 A A A Frequencies -- 976.6755 984.9333 996.7968 Red. masses -- 1.3228 1.4620 2.0548 Frc consts -- 0.7434 0.8356 1.2029 IR Inten -- 0.0529 2.7580 0.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 2 6 0.03 0.03 0.03 0.01 0.00 -0.01 -0.06 -0.05 -0.03 3 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.00 4 6 0.02 0.00 -0.04 -0.10 0.01 0.09 0.07 -0.07 0.07 5 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 6 6 -0.06 -0.04 0.03 -0.01 0.00 0.01 0.02 0.14 -0.01 7 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.10 0.18 8 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 9 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 10 1 -0.19 0.00 0.13 0.42 -0.04 -0.39 -0.02 -0.11 0.11 11 1 -0.21 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 12 1 0.36 0.06 -0.27 0.15 0.03 -0.06 -0.34 0.05 0.29 13 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.13 0.13 14 1 -0.03 0.15 0.07 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 1 0.25 -0.17 -0.22 0.24 -0.13 -0.22 0.28 -0.11 -0.22 20 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1374 1063.5542 1068.9905 Red. masses -- 1.6395 2.0765 2.1195 Frc consts -- 1.0836 1.3839 1.4270 IR Inten -- 0.0520 1.9225 19.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 -0.03 0.15 -0.12 0.03 0.00 0.02 2 6 -0.13 0.00 -0.02 -0.03 -0.15 -0.12 -0.03 0.00 -0.02 3 6 0.06 -0.03 -0.03 -0.01 -0.07 0.07 0.01 -0.02 0.00 4 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 5 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 6 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 7 1 0.01 0.11 0.45 -0.01 0.18 -0.07 0.01 0.07 0.14 8 1 -0.01 0.11 -0.45 -0.01 -0.17 -0.09 -0.01 0.07 -0.14 9 1 -0.17 0.03 0.16 0.30 -0.08 0.41 -0.06 0.00 0.06 10 1 0.13 0.15 0.06 0.06 0.16 0.09 0.08 0.08 0.02 11 1 -0.13 0.15 -0.07 0.06 -0.15 0.09 -0.08 0.08 -0.02 12 1 0.16 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 13 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 14 1 -0.21 0.04 -0.24 -0.04 0.19 -0.08 -0.03 0.03 -0.02 15 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 18 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 19 1 -0.22 -0.03 0.04 0.12 -0.17 -0.14 0.46 0.38 0.23 20 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1096.0983 1099.5116 1101.7821 Red. masses -- 1.1807 5.0038 1.7003 Frc consts -- 0.8357 3.5641 1.2161 IR Inten -- 3.1276 2.9404 9.4072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 2 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 3 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.06 0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 6 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 7 1 -0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 -0.26 -0.12 8 1 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.07 -0.26 0.12 9 1 0.13 -0.01 0.04 -0.15 0.00 -0.08 -0.14 0.11 -0.02 10 1 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 11 1 -0.01 0.00 0.01 0.02 0.02 -0.01 0.15 -0.36 0.20 12 1 0.13 0.01 0.04 -0.15 0.00 -0.08 0.15 0.11 0.02 13 1 0.00 -0.11 0.04 0.00 0.09 -0.04 0.12 -0.17 0.27 14 1 0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.04 0.23 -0.01 0.19 0.03 -0.02 -0.01 17 6 -0.05 -0.03 -0.04 0.22 0.01 0.19 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.01 -0.01 0.00 19 1 0.32 0.56 0.22 0.36 0.24 0.34 -0.11 0.09 0.14 20 1 0.31 -0.56 0.22 0.36 -0.23 0.33 0.11 0.09 -0.14 21 8 0.01 -0.03 0.01 -0.06 0.12 -0.04 0.00 -0.01 0.00 22 8 0.01 0.03 0.01 -0.06 -0.12 -0.04 0.00 -0.01 0.00 23 8 -0.01 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.5659 1167.4690 1182.3217 Red. masses -- 1.1603 1.1563 1.2279 Frc consts -- 0.9208 0.9286 1.0113 IR Inten -- 1.3653 3.2307 0.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 2 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 4 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 5 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 6 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 7 1 0.09 0.35 0.29 -0.07 -0.41 -0.08 0.02 0.08 -0.01 8 1 0.09 -0.35 0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 9 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 10 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 11 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 12 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.39 13 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 14 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 20 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.6939 1202.9584 1208.2468 Red. masses -- 1.4846 1.4971 2.0145 Frc consts -- 1.2568 1.2765 1.7327 IR Inten -- 93.0155 0.8517 161.4128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 2 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 5 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 6 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 7 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 8 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 9 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.02 -0.42 10 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 11 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 12 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 13 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 14 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.6724 1304.0227 1335.9161 Red. masses -- 1.1075 2.6316 1.3207 Frc consts -- 1.0077 2.6366 1.3887 IR Inten -- 3.2018 0.0475 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 2 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 4 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 6 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 7 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 8 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 9 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 10 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 11 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 12 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 13 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 14 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 20 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 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 43 44 45 A A A Frequencies -- 1391.4942 1401.5517 1408.9989 Red. masses -- 8.1493 1.1167 3.5028 Frc consts -- 9.2968 1.2925 4.0972 IR Inten -- 220.5345 5.3943 1.5187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 6 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 7 1 -0.06 -0.04 0.13 -0.23 -0.25 0.40 -0.05 -0.28 -0.26 8 1 -0.06 0.04 0.12 0.23 -0.24 -0.39 -0.05 0.28 -0.26 9 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 10 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 0.00 11 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 0.00 12 1 -0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 13 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.18 14 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.18 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 20 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1835 1442.3345 1470.4256 Red. masses -- 1.1202 2.2862 6.0503 Frc consts -- 1.3218 2.8021 7.7075 IR Inten -- 3.2880 2.8657 95.5729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 2 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 4 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 5 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 6 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 7 1 -0.23 -0.23 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 8 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 9 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 10 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 11 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 12 1 0.00 0.01 -0.01 0.05 -0.07 0.03 0.13 -0.01 -0.11 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 14 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 20 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 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 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1543.7814 1665.0941 1691.3953 Red. masses -- 4.5713 9.5837 8.3896 Frc consts -- 6.4190 15.6552 14.1410 IR Inten -- 1.9379 14.3310 17.1406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 2 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 3 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 4 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 5 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.18 0.23 6 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 -0.26 0.13 -0.31 7 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 8 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 9 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 10 1 -0.26 -0.16 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 11 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 12 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 13 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 14 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 -0.01 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 1 0.06 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 20 1 0.06 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -- 2098.5900 2175.9784 2980.7387 Red. masses -- 13.1567 12.8710 1.0870 Frc consts -- 34.1390 35.9064 5.6900 IR Inten -- 632.4381 202.0814 0.0436 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.01 0.00 -0.34 0.18 0.39 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.33 0.18 -0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.13 -0.31 -0.10 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 -- 3003.4044 3071.8590 3073.1064 Red. masses -- 1.0939 1.0478 1.0516 Frc consts -- 5.8140 5.8257 5.8516 IR Inten -- 17.1288 11.7109 4.7219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 2 6 -0.06 0.00 0.02 -0.02 -0.02 -0.03 0.01 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 0.39 -0.16 0.14 0.49 -0.17 0.13 0.51 -0.18 0.14 8 1 0.38 0.16 0.13 0.52 0.19 0.14 -0.48 -0.17 -0.13 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 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.34 -0.19 -0.39 -0.31 0.14 0.31 0.30 -0.13 -0.30 14 1 0.34 0.19 -0.39 -0.29 -0.13 0.29 -0.32 -0.14 0.32 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 -- 3165.1826 3166.3425 3186.2823 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3678 6.4443 IR Inten -- 57.4406 4.7804 32.7717 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 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 5 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.67 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 10 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 11 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 12 1 -0.11 0.70 0.07 0.10 -0.66 -0.07 0.02 -0.11 -0.01 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 -- 3196.4635 3224.1621 3230.2573 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5396 6.6183 6.6833 IR Inten -- 59.0818 46.3779 82.8773 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 12 1 -0.02 0.14 0.01 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 0.24 -0.41 0.52 0.23 -0.41 0.52 20 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 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 -- 1479.557312048.577972671.60204 X 1.00000 -0.00002 0.00255 Y 0.00002 1.00000 0.00003 Z -0.00255 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05854 0.04228 0.03242 Rotational constants (GHZ): 1.21978 0.88097 0.67553 1 imaginary frequencies ignored. Zero-point vibrational energy 486489.7 (Joules/Mol) 116.27383 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.30 178.40 200.35 241.07 315.52 (Kelvin) 337.83 371.62 517.29 562.02 642.74 720.97 798.36 837.19 865.46 970.04 1004.33 1056.70 1110.10 1154.52 1179.40 1262.60 1283.15 1397.20 1405.22 1417.10 1434.17 1523.86 1530.22 1538.04 1577.04 1581.95 1585.22 1669.79 1679.73 1701.10 1724.65 1730.79 1738.40 1787.93 1876.20 1922.08 2002.05 2016.52 2027.23 2036.13 2075.20 2115.61 2221.15 2395.70 2433.54 3019.40 3130.74 4288.61 4321.22 4419.71 4421.51 4553.99 4555.65 4584.34 4598.99 4638.84 4647.61 Zero-point correction= 0.185294 (Hartree/Particle) Thermal correction to Energy= 0.195292 Thermal correction to Enthalpy= 0.196236 Thermal correction to Gibbs Free Energy= 0.149541 Sum of electronic and zero-point Energies= 0.134875 Sum of electronic and thermal Energies= 0.144873 Sum of electronic and thermal Enthalpies= 0.145817 Sum of electronic and thermal Free Energies= 0.099122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.548 39.240 98.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.770 33.278 26.369 Vibration 1 0.597 1.973 4.413 Vibration 2 0.610 1.929 3.037 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.965 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.673 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.655 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164462D-68 -68.783935 -158.380862 Total V=0 0.278788D+17 16.445273 37.866641 Vib (Bot) 0.172872D-82 -82.762275 -190.567180 Vib (Bot) 1 0.336415D+01 0.526876 1.213177 Vib (Bot) 2 0.164656D+01 0.216577 0.498688 Vib (Bot) 3 0.146053D+01 0.164511 0.378800 Vib (Bot) 4 0.120372D+01 0.080525 0.185416 Vib (Bot) 5 0.902242D+00 -0.044677 -0.102873 Vib (Bot) 6 0.837055D+00 -0.077246 -0.177866 Vib (Bot) 7 0.752623D+00 -0.123423 -0.284191 Vib (Bot) 8 0.509953D+00 -0.292470 -0.673437 Vib (Bot) 9 0.459397D+00 -0.337811 -0.777840 Vib (Bot) 10 0.384890D+00 -0.414663 -0.954797 Vib (Bot) 11 0.327662D+00 -0.484574 -1.115774 Vib (Bot) 12 0.281488D+00 -0.550540 -1.267666 Vib (Bot) 13 0.261387D+00 -0.582716 -1.341754 Vib (Bot) 14 0.247847D+00 -0.605817 -1.394944 Vib (V=0) 0.293044D+03 2.466933 5.680324 Vib (V=0) 1 0.390111D+01 0.591188 1.361260 Vib (V=0) 2 0.222080D+01 0.346510 0.797868 Vib (V=0) 3 0.204375D+01 0.310427 0.714784 Vib (V=0) 4 0.180343D+01 0.256100 0.589692 Vib (V=0) 5 0.153152D+01 0.185124 0.426263 Vib (V=0) 6 0.147502D+01 0.168797 0.388670 Vib (V=0) 7 0.140357D+01 0.147235 0.339020 Vib (V=0) 8 0.121418D+01 0.084283 0.194068 Vib (V=0) 9 0.117900D+01 0.071515 0.164670 Vib (V=0) 10 0.113098D+01 0.053456 0.123088 Vib (V=0) 11 0.109780D+01 0.040522 0.093306 Vib (V=0) 12 0.107379D+01 0.030920 0.071195 Vib (V=0) 13 0.106420D+01 0.027024 0.062225 Vib (V=0) 14 0.105806D+01 0.024509 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008024 13.833988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114942 0.000105919 -0.000100846 2 6 0.000022860 -0.000082100 -0.000062574 3 6 -0.000098589 -0.000155218 -0.000089793 4 6 0.000158539 -0.000073958 0.000031460 5 6 0.000176625 0.000089849 0.000019672 6 6 -0.000270950 0.000105831 0.000011014 7 1 -0.000010151 -0.000004660 0.000038899 8 1 -0.000019647 0.000030803 0.000005148 9 1 -0.000001229 -0.000009964 0.000049226 10 1 -0.000032004 -0.000072818 0.000039058 11 1 -0.000026701 0.000072617 0.000033464 12 1 0.000001468 0.000003707 0.000017378 13 1 -0.000003544 -0.000045025 -0.000023490 14 1 -0.000020610 0.000021376 -0.000039469 15 6 -0.000056336 0.000007029 0.000006367 16 6 0.000064220 -0.000146075 -0.000023485 17 6 0.000080228 0.000167456 0.000004640 18 6 -0.000045139 0.000010643 0.000004455 19 1 -0.000061804 -0.000027390 0.000078661 20 1 0.000001638 0.000014510 0.000043437 21 8 0.000015696 0.000013241 -0.000016116 22 8 0.000028256 -0.000011577 -0.000011636 23 8 -0.000017768 -0.000014198 -0.000015472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270950 RMS 0.000071301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231944 RMS 0.000027507 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03598 0.00050 0.00164 0.00277 0.00355 Eigenvalues --- 0.00392 0.00425 0.00698 0.00775 0.00783 Eigenvalues --- 0.00865 0.00909 0.01025 0.01217 0.01311 Eigenvalues --- 0.01371 0.01562 0.01607 0.01806 0.01808 Eigenvalues --- 0.01950 0.02345 0.02681 0.02958 0.03102 Eigenvalues --- 0.03692 0.03748 0.03801 0.03853 0.03961 Eigenvalues --- 0.04122 0.05221 0.05556 0.06110 0.07264 Eigenvalues --- 0.08006 0.09759 0.09781 0.10476 0.14765 Eigenvalues --- 0.17861 0.19866 0.21811 0.24359 0.25212 Eigenvalues --- 0.26073 0.27490 0.27689 0.29030 0.29177 Eigenvalues --- 0.32172 0.32407 0.33772 0.33976 0.34437 Eigenvalues --- 0.36135 0.36394 0.41426 0.44959 0.48379 Eigenvalues --- 0.62685 0.94773 0.95480 Eigenvalue 1 is -3.60D-02 should be greater than 0.000000 Eigenvector: R21 R10 R30 R29 R11 1 0.36333 0.36058 0.21802 0.21503 0.16575 R22 R18 R14 D142 D146 1 0.16320 0.13921 0.13863 -0.13189 0.13146 Angle between quadratic step and forces= 74.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055147 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87668 -0.00016 0.00000 -0.00036 -0.00036 2.87632 R2 2.81537 -0.00008 0.00000 -0.00015 -0.00015 2.81522 R3 2.12415 0.00000 0.00000 -0.00005 -0.00005 2.12410 R4 2.12806 -0.00002 0.00000 0.00009 0.00009 2.12815 R5 2.81529 -0.00009 0.00000 -0.00007 -0.00007 2.81522 R6 2.12414 0.00000 0.00000 -0.00004 -0.00004 2.12410 R7 2.12814 -0.00003 0.00000 0.00001 0.00001 2.12815 R8 2.63510 -0.00013 0.00000 -0.00040 -0.00040 2.63470 R9 2.08293 0.00000 0.00000 -0.00001 -0.00001 2.08292 R10 4.10369 0.00000 0.00000 -0.00117 -0.00117 4.10251 R11 4.58290 -0.00003 0.00000 -0.00273 -0.00273 4.58017 R12 2.63988 -0.00023 0.00000 -0.00011 -0.00011 2.63977 R13 2.07783 -0.00004 0.00000 -0.00010 -0.00010 2.07773 R14 4.98068 -0.00003 0.00000 -0.00069 -0.00069 4.98000 R15 4.99924 -0.00003 0.00000 -0.00319 -0.00319 4.99605 R16 2.63525 -0.00013 0.00000 -0.00054 -0.00054 2.63470 R17 2.07782 -0.00004 0.00000 -0.00009 -0.00009 2.07773 R18 4.97886 -0.00002 0.00000 0.00113 0.00113 4.97999 R19 4.99576 -0.00001 0.00000 0.00029 0.00029 4.99605 R20 2.08295 0.00000 0.00000 -0.00004 -0.00004 2.08292 R21 4.10085 0.00003 0.00000 0.00166 0.00166 4.10252 R22 4.58053 0.00000 0.00000 -0.00037 -0.00037 4.58017 R23 4.56646 -0.00001 0.00000 -0.00028 -0.00028 4.56618 R24 5.08916 0.00001 0.00000 -0.00005 -0.00005 5.08911 R25 5.21025 -0.00001 0.00000 0.00180 0.00180 5.21205 R26 4.56530 -0.00001 0.00000 0.00088 0.00088 4.56618 R27 5.08602 0.00001 0.00000 0.00307 0.00307 5.08909 R28 5.21248 -0.00001 0.00000 -0.00039 -0.00039 5.21209 R29 4.83878 0.00000 0.00000 -0.00010 -0.00010 4.83868 R30 4.83663 0.00002 0.00000 0.00206 0.00206 4.83868 R31 2.81226 -0.00004 0.00000 0.00003 0.00003 2.81230 R32 2.30649 0.00000 0.00000 -0.00002 -0.00002 2.30647 R33 2.66384 -0.00002 0.00000 -0.00002 -0.00002 2.66382 R34 2.66487 -0.00016 0.00000 -0.00046 -0.00046 2.66441 R35 2.06475 -0.00003 0.00000 -0.00012 -0.00012 2.06464 R36 2.81241 -0.00004 0.00000 -0.00012 -0.00012 2.81230 R37 2.06477 -0.00003 0.00000 -0.00013 -0.00013 2.06464 R38 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R39 2.66382 -0.00003 0.00000 0.00000 0.00000 2.66382 A1 1.98123 -0.00001 0.00000 0.00006 0.00006 1.98129 A2 1.91988 0.00001 0.00000 0.00039 0.00039 1.92027 A3 1.90553 -0.00001 0.00000 -0.00040 -0.00040 1.90513 A4 1.92358 0.00002 0.00000 0.00061 0.00061 1.92420 A5 1.87359 -0.00002 0.00000 -0.00064 -0.00064 1.87295 A6 1.85512 0.00000 0.00000 -0.00007 -0.00007 1.85505 A7 1.98124 -0.00001 0.00000 0.00005 0.00005 1.98129 A8 1.91977 0.00002 0.00000 0.00051 0.00051 1.92027 A9 1.90561 -0.00002 0.00000 -0.00048 -0.00048 1.90513 A10 1.92413 0.00001 0.00000 0.00006 0.00006 1.92419 A11 1.87315 0.00000 0.00000 -0.00021 -0.00021 1.87295 A12 1.85501 0.00000 0.00000 0.00004 0.00004 1.85505 A13 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 A14 2.02264 -0.00003 0.00000 -0.00054 -0.00054 2.02210 A15 1.74178 0.00000 0.00000 -0.00008 -0.00008 1.74170 A16 2.20186 -0.00001 0.00000 0.00027 0.00027 2.20213 A17 2.10262 0.00003 0.00000 0.00026 0.00026 2.10289 A18 1.41602 0.00002 0.00000 0.00085 0.00085 1.41687 A19 2.06156 0.00001 0.00000 0.00000 0.00000 2.06156 A20 2.10721 0.00002 0.00000 0.00062 0.00062 2.10783 A21 2.10166 -0.00003 0.00000 -0.00043 -0.00043 2.10123 A22 1.57308 0.00001 0.00000 0.00019 0.00019 1.57327 A23 1.81848 0.00000 0.00000 0.00014 0.00014 1.81862 A24 2.01940 0.00002 0.00000 0.00119 0.00119 2.02059 A25 1.60301 0.00002 0.00000 0.00104 0.00104 1.60405 A26 2.06139 0.00002 0.00000 0.00017 0.00017 2.06156 A27 2.10172 -0.00003 0.00000 -0.00050 -0.00050 2.10123 A28 1.57353 0.00000 0.00000 -0.00026 -0.00026 1.57327 A29 1.81864 0.00000 0.00000 -0.00002 -0.00002 1.81862 A30 2.10728 0.00002 0.00000 0.00055 0.00055 2.10783 A31 2.01909 0.00002 0.00000 0.00150 0.00150 2.02059 A32 1.60245 0.00002 0.00000 0.00160 0.00160 1.60405 A33 2.08882 0.00000 0.00000 0.00034 0.00034 2.08917 A34 2.02224 -0.00002 0.00000 -0.00014 -0.00014 2.02210 A35 1.74301 -0.00002 0.00000 -0.00131 -0.00131 1.74170 A36 2.20351 -0.00002 0.00000 -0.00138 -0.00138 2.20213 A37 2.10271 0.00003 0.00000 0.00018 0.00018 2.10289 A38 1.41678 0.00001 0.00000 0.00010 0.00010 1.41687 A39 1.86460 -0.00001 0.00000 -0.00009 -0.00009 1.86451 A40 2.19506 -0.00001 0.00000 0.00037 0.00037 2.19543 A41 1.95624 -0.00001 0.00000 -0.00070 -0.00070 1.95554 A42 0.84437 -0.00001 0.00000 -0.00018 -0.00018 0.84419 A43 1.86502 0.00000 0.00000 -0.00051 -0.00051 1.86451 A44 2.19616 0.00000 0.00000 -0.00073 -0.00073 2.19543 A45 1.95584 -0.00001 0.00000 -0.00031 -0.00031 1.95553 A46 0.84442 -0.00001 0.00000 -0.00023 -0.00023 0.84419 A47 1.61220 -0.00001 0.00000 -0.00036 -0.00036 1.61184 A48 2.35345 0.00002 0.00000 0.00014 0.00014 2.35359 A49 1.90336 -0.00002 0.00000 -0.00011 -0.00011 1.90326 A50 2.02637 -0.00001 0.00000 -0.00003 -0.00003 2.02634 A51 1.73793 0.00001 0.00000 0.00013 0.00013 1.73806 A52 1.87495 -0.00002 0.00000 0.00019 0.00019 1.87515 A53 0.86209 -0.00001 0.00000 0.00006 0.00006 0.86215 A54 2.28551 -0.00001 0.00000 0.00021 0.00021 2.28572 A55 1.56783 -0.00001 0.00000 0.00049 0.00049 1.56832 A56 1.56455 -0.00001 0.00000 -0.00037 -0.00037 1.56418 A57 2.31585 -0.00002 0.00000 0.00016 0.00016 2.31601 A58 1.30345 0.00001 0.00000 -0.00032 -0.00032 1.30313 A59 1.86725 0.00002 0.00000 0.00006 0.00006 1.86731 A60 2.10133 0.00000 0.00000 0.00026 0.00026 2.10159 A61 2.19887 -0.00001 0.00000 0.00001 0.00001 2.19888 A62 0.86251 -0.00002 0.00000 -0.00036 -0.00036 0.86215 A63 1.56874 -0.00001 0.00000 -0.00042 -0.00042 1.56832 A64 2.28519 -0.00001 0.00000 0.00053 0.00053 2.28572 A65 1.87530 -0.00002 0.00000 -0.00016 -0.00016 1.87515 A66 1.73719 0.00001 0.00000 0.00086 0.00086 1.73805 A67 2.31639 -0.00002 0.00000 -0.00038 -0.00038 2.31601 A68 1.56315 0.00000 0.00000 0.00102 0.00102 1.56417 A69 1.30411 0.00000 0.00000 -0.00098 -0.00098 1.30313 A70 1.86720 0.00002 0.00000 0.00011 0.00011 1.86731 A71 2.19870 -0.00001 0.00000 0.00020 0.00020 2.19889 A72 2.10169 -0.00001 0.00000 -0.00011 -0.00011 2.10158 A73 1.61222 -0.00001 0.00000 -0.00038 -0.00038 1.61184 A74 2.35346 0.00001 0.00000 0.00012 0.00012 2.35359 A75 1.90333 -0.00001 0.00000 -0.00007 -0.00007 1.90326 A76 2.02639 0.00000 0.00000 -0.00005 -0.00005 2.02634 A77 0.85675 -0.00002 0.00000 0.00017 0.00017 0.85692 A78 1.76055 -0.00002 0.00000 0.00029 0.00029 1.76084 A79 1.76108 -0.00002 0.00000 -0.00023 -0.00023 1.76084 A80 1.88349 -0.00001 0.00000 0.00000 0.00000 1.88349 D1 0.00085 -0.00001 0.00000 -0.00086 -0.00086 0.00000 D2 -2.16423 -0.00003 0.00000 -0.00136 -0.00136 -2.16559 D3 2.08975 -0.00003 0.00000 -0.00142 -0.00142 2.08833 D4 2.16529 0.00002 0.00000 0.00030 0.00029 2.16559 D5 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D6 -2.02899 0.00000 0.00000 -0.00027 -0.00027 -2.02926 D7 -2.08854 0.00003 0.00000 0.00020 0.00020 -2.08834 D8 2.02956 0.00001 0.00000 -0.00031 -0.00031 2.02926 D9 0.00036 0.00001 0.00000 -0.00037 -0.00037 0.00000 D10 -0.57487 0.00002 0.00000 0.00134 0.00134 -0.57353 D11 2.95622 0.00001 0.00000 0.00028 0.00028 2.95650 D12 1.15123 0.00003 0.00000 0.00065 0.00065 1.15188 D13 1.24081 0.00003 0.00000 0.00108 0.00108 1.24190 D14 -2.73729 0.00000 0.00000 0.00031 0.00031 -2.73699 D15 0.79379 -0.00002 0.00000 -0.00075 -0.00075 0.79304 D16 -1.01119 0.00000 0.00000 -0.00038 -0.00038 -1.01157 D17 -0.92161 0.00001 0.00000 0.00005 0.00005 -0.92156 D18 1.53261 -0.00001 0.00000 0.00043 0.00043 1.53304 D19 -1.21949 -0.00002 0.00000 -0.00063 -0.00063 -1.22012 D20 -3.02448 0.00000 0.00000 -0.00026 -0.00026 -3.02473 D21 -2.93489 0.00000 0.00000 0.00018 0.00018 -2.93472 D22 -1.45831 0.00000 0.00000 0.00079 0.00079 -1.45753 D23 -1.83508 0.00000 0.00000 0.00126 0.00126 -1.83382 D24 -0.89674 -0.00001 0.00000 0.00061 0.00061 -0.89613 D25 0.73922 0.00001 0.00000 0.00158 0.00158 0.74080 D26 0.36246 0.00002 0.00000 0.00205 0.00205 0.36451 D27 1.30080 0.00000 0.00000 0.00141 0.00141 1.30220 D28 2.76411 0.00000 0.00000 0.00109 0.00110 2.76521 D29 2.38735 0.00001 0.00000 0.00157 0.00157 2.38891 D30 -2.95750 -0.00001 0.00000 0.00092 0.00092 -2.95658 D31 0.57332 0.00000 0.00000 0.00022 0.00022 0.57354 D32 -2.95602 -0.00001 0.00000 -0.00047 -0.00047 -2.95649 D33 -1.15185 -0.00003 0.00000 -0.00003 -0.00003 -1.15188 D34 -1.24232 -0.00003 0.00000 0.00043 0.00043 -1.24189 D35 2.73603 0.00002 0.00000 0.00097 0.00097 2.73700 D36 -0.79331 0.00001 0.00000 0.00028 0.00028 -0.79303 D37 1.01086 0.00000 0.00000 0.00072 0.00072 1.01158 D38 0.92039 0.00000 0.00000 0.00118 0.00118 0.92157 D39 -1.53397 0.00003 0.00000 0.00093 0.00093 -1.53303 D40 1.21988 0.00001 0.00000 0.00025 0.00025 1.22012 D41 3.02405 0.00000 0.00000 0.00069 0.00069 3.02474 D42 2.93358 0.00000 0.00000 0.00114 0.00114 2.93472 D43 1.45714 0.00000 0.00000 0.00037 0.00037 1.45751 D44 1.83380 -0.00001 0.00000 0.00000 0.00000 1.83380 D45 0.89566 0.00001 0.00000 0.00046 0.00046 0.89612 D46 -0.74072 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THE WRONG YARN. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 12:42:20 2012.