Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48948/Gau-28600.inp -scrdir=/home/scan-user-1/run/48948/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28601. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 B.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: EM64L-G09RevB.01 12-Aug-2010 11-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.287256.cx1b/rwf ------------------------------------------------------------- # opt=(calcall,ts,modredundant,noeigen) am1 geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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=4,11=1,14=-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=4,11=1,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46706 -1.13959 -0.24326 C 0.27727 -0.70429 -1.02602 C 0.27728 0.70419 -1.02614 C 1.46695 1.13964 -0.24327 O 2.15494 0.00007 0.21847 H -0.14241 -1.34907 -1.8023 H -0.14229 1.34887 -1.80259 O 1.94969 -2.21952 0.05775 O 1.9494 2.21963 0.05782 C -1.30383 1.3573 0.29658 C -1.30325 -1.35725 0.29734 C -0.84581 -0.69822 1.43614 C -0.8462 0.69898 1.43583 H -1.15409 2.44436 0.19122 H -1.15308 -2.4443 0.19238 H -0.34845 -1.25368 2.24577 H -0.34918 1.25507 2.24523 C -2.40188 0.76107 -0.51609 H -3.37658 1.12924 -0.08882 H -2.35254 1.14349 -1.57021 C -2.40172 -0.76189 -0.51546 H -2.35265 -1.1452 -1.56928 H -3.3762 -1.1299 -0.08755 The following ModRedundant input section has been read: B 2 11 D B 3 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.7062 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.5609 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.7278 calculate D2E/DX2 analytically ! ! R10 R(2,22) 2.7214 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.1624 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.7062 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.5611 calculate D2E/DX2 analytically ! ! R16 R(3,18) 2.7279 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.7212 calculate D2E/DX2 analytically ! ! R18 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R19 R(4,9) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.3992 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.6656 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.3991 calculate D2E/DX2 analytically ! ! R23 R(7,18) 2.6658 calculate D2E/DX2 analytically ! ! R24 R(10,13) 1.3931 calculate D2E/DX2 analytically ! ! R25 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.393 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.1024 calculate D2E/DX2 analytically ! ! R29 R(11,21) 1.4905 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3972 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R32 R(13,17) 1.1006 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0181 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.7613 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 116.2183 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9981 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.5089 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 100.0214 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 81.6044 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 89.8597 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 132.8496 calculate D2E/DX2 analytically ! ! A10 A(1,2,22) 146.0619 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 126.1503 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 107.5795 calculate D2E/DX2 analytically ! ! A13 A(3,2,12) 89.8763 calculate D2E/DX2 analytically ! ! A14 A(3,2,15) 132.805 calculate D2E/DX2 analytically ! ! A15 A(3,2,21) 91.2115 calculate D2E/DX2 analytically ! ! A16 A(3,2,22) 99.3234 calculate D2E/DX2 analytically ! ! A17 A(6,2,12) 119.2213 calculate D2E/DX2 analytically ! ! A18 A(6,2,15) 73.8948 calculate D2E/DX2 analytically ! ! A19 A(6,2,22) 52.5218 calculate D2E/DX2 analytically ! ! A20 A(11,2,22) 50.7196 calculate D2E/DX2 analytically ! ! A21 A(12,2,15) 48.4599 calculate D2E/DX2 analytically ! ! A22 A(12,2,21) 54.7031 calculate D2E/DX2 analytically ! ! A23 A(12,2,22) 77.3458 calculate D2E/DX2 analytically ! ! A24 A(15,2,21) 49.3117 calculate D2E/DX2 analytically ! ! A25 A(15,2,22) 56.2979 calculate D2E/DX2 analytically ! ! A26 A(2,3,4) 106.9995 calculate D2E/DX2 analytically ! ! A27 A(2,3,7) 126.1508 calculate D2E/DX2 analytically ! ! A28 A(2,3,10) 107.5761 calculate D2E/DX2 analytically ! ! A29 A(2,3,13) 89.8852 calculate D2E/DX2 analytically ! ! A30 A(2,3,14) 132.799 calculate D2E/DX2 analytically ! ! A31 A(2,3,18) 91.1934 calculate D2E/DX2 analytically ! ! A32 A(2,3,20) 99.2909 calculate D2E/DX2 analytically ! ! A33 A(4,3,7) 120.5079 calculate D2E/DX2 analytically ! ! A34 A(4,3,10) 100.0338 calculate D2E/DX2 analytically ! ! A35 A(4,3,13) 81.6025 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 89.8807 calculate D2E/DX2 analytically ! ! A37 A(4,3,18) 132.8587 calculate D2E/DX2 analytically ! ! A38 A(4,3,20) 146.0904 calculate D2E/DX2 analytically ! ! A39 A(7,3,13) 119.2133 calculate D2E/DX2 analytically ! ! A40 A(7,3,14) 73.8792 calculate D2E/DX2 analytically ! ! A41 A(7,3,20) 52.5355 calculate D2E/DX2 analytically ! ! A42 A(10,3,20) 50.7221 calculate D2E/DX2 analytically ! ! A43 A(13,3,14) 48.4587 calculate D2E/DX2 analytically ! ! A44 A(13,3,18) 54.704 calculate D2E/DX2 analytically ! ! A45 A(13,3,20) 77.3494 calculate D2E/DX2 analytically ! ! A46 A(14,3,18) 49.31 calculate D2E/DX2 analytically ! ! A47 A(14,3,20) 56.304 calculate D2E/DX2 analytically ! ! A48 A(3,4,5) 109.0174 calculate D2E/DX2 analytically ! ! A49 A(3,4,9) 134.7621 calculate D2E/DX2 analytically ! ! A50 A(5,4,9) 116.2183 calculate D2E/DX2 analytically ! ! A51 A(1,5,4) 107.9641 calculate D2E/DX2 analytically ! ! A52 A(7,10,13) 123.6999 calculate D2E/DX2 analytically ! ! A53 A(7,10,14) 81.6097 calculate D2E/DX2 analytically ! ! A54 A(13,10,14) 119.9691 calculate D2E/DX2 analytically ! ! A55 A(13,10,18) 119.9237 calculate D2E/DX2 analytically ! ! A56 A(14,10,18) 116.2583 calculate D2E/DX2 analytically ! ! A57 A(6,11,12) 123.7069 calculate D2E/DX2 analytically ! ! A58 A(6,11,15) 81.612 calculate D2E/DX2 analytically ! ! A59 A(12,11,15) 119.9751 calculate D2E/DX2 analytically ! ! A60 A(12,11,21) 119.9234 calculate D2E/DX2 analytically ! ! A61 A(15,11,21) 116.2531 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 90.1237 calculate D2E/DX2 analytically ! ! A63 A(2,12,16) 118.7249 calculate D2E/DX2 analytically ! ! A64 A(11,12,13) 118.218 calculate D2E/DX2 analytically ! ! A65 A(11,12,16) 120.7308 calculate D2E/DX2 analytically ! ! A66 A(13,12,16) 120.3284 calculate D2E/DX2 analytically ! ! A67 A(3,13,12) 90.1148 calculate D2E/DX2 analytically ! ! A68 A(3,13,17) 118.723 calculate D2E/DX2 analytically ! ! A69 A(10,13,12) 118.2182 calculate D2E/DX2 analytically ! ! A70 A(10,13,17) 120.7291 calculate D2E/DX2 analytically ! ! A71 A(12,13,17) 120.3284 calculate D2E/DX2 analytically ! ! A72 A(3,18,19) 158.1006 calculate D2E/DX2 analytically ! ! A73 A(3,18,21) 88.8036 calculate D2E/DX2 analytically ! ! A74 A(7,18,19) 147.6369 calculate D2E/DX2 analytically ! ! A75 A(7,18,20) 55.5548 calculate D2E/DX2 analytically ! ! A76 A(7,18,21) 102.7446 calculate D2E/DX2 analytically ! ! A77 A(10,18,19) 107.4567 calculate D2E/DX2 analytically ! ! A78 A(10,18,20) 110.082 calculate D2E/DX2 analytically ! ! A79 A(10,18,21) 113.5603 calculate D2E/DX2 analytically ! ! A80 A(19,18,20) 106.4385 calculate D2E/DX2 analytically ! ! A81 A(19,18,21) 109.0792 calculate D2E/DX2 analytically ! ! A82 A(20,18,21) 109.9435 calculate D2E/DX2 analytically ! ! A83 A(2,21,18) 88.7915 calculate D2E/DX2 analytically ! ! A84 A(2,21,23) 158.1061 calculate D2E/DX2 analytically ! ! A85 A(6,21,18) 102.7193 calculate D2E/DX2 analytically ! ! A86 A(6,21,22) 55.5606 calculate D2E/DX2 analytically ! ! A87 A(6,21,23) 147.6628 calculate D2E/DX2 analytically ! ! A88 A(11,21,18) 113.5609 calculate D2E/DX2 analytically ! ! A89 A(11,21,22) 110.0812 calculate D2E/DX2 analytically ! ! A90 A(11,21,23) 107.4565 calculate D2E/DX2 analytically ! ! A91 A(18,21,22) 109.9445 calculate D2E/DX2 analytically ! ! A92 A(18,21,23) 109.0781 calculate D2E/DX2 analytically ! ! A93 A(22,21,23) 106.4389 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.3339 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 153.9854 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) -111.6743 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -86.9493 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,15) -134.8848 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) -107.9499 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,22) -138.9281 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,3) -179.0834 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,6) -25.4319 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,11) 68.9085 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,12) 93.6334 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,15) 45.698 calculate D2E/DX2 analytically ! ! D13 D(8,1,2,21) 72.6329 calculate D2E/DX2 analytically ! ! D14 D(8,1,2,22) 41.6546 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,4) -0.5336 calculate D2E/DX2 analytically ! ! D16 D(8,1,5,4) 179.0052 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -0.0088 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,7) 151.7277 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) -106.7441 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -81.1891 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -106.2764 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,18) -135.8814 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,20) -158.3482 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,4) -151.7437 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,7) -0.0071 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,10) 101.5211 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,13) 127.076 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,14) 101.9888 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,18) 72.3838 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,20) 49.917 calculate D2E/DX2 analytically ! ! D31 D(11,2,3,4) 106.7133 calculate D2E/DX2 analytically ! ! D32 D(11,2,3,7) -101.5502 calculate D2E/DX2 analytically ! ! D33 D(11,2,3,10) -0.022 calculate D2E/DX2 analytically ! ! D34 D(11,2,3,13) 25.533 calculate D2E/DX2 analytically ! ! D35 D(11,2,3,14) 0.4457 calculate D2E/DX2 analytically ! ! D36 D(11,2,3,18) -29.1593 calculate D2E/DX2 analytically ! ! D37 D(11,2,3,20) -51.6261 calculate D2E/DX2 analytically ! ! D38 D(12,2,3,4) 81.1708 calculate D2E/DX2 analytically ! ! D39 D(12,2,3,7) -127.0926 calculate D2E/DX2 analytically ! ! D40 D(12,2,3,10) -25.5645 calculate D2E/DX2 analytically ! ! D41 D(12,2,3,13) -0.0095 calculate D2E/DX2 analytically ! ! D42 D(12,2,3,14) -25.0967 calculate D2E/DX2 analytically ! ! D43 D(12,2,3,18) -54.7017 calculate D2E/DX2 analytically ! ! D44 D(12,2,3,20) -77.1686 calculate D2E/DX2 analytically ! ! D45 D(15,2,3,4) 106.2296 calculate D2E/DX2 analytically ! ! D46 D(15,2,3,7) -102.0339 calculate D2E/DX2 analytically ! ! D47 D(15,2,3,10) -0.5057 calculate D2E/DX2 analytically ! ! D48 D(15,2,3,13) 25.0492 calculate D2E/DX2 analytically ! ! D49 D(15,2,3,14) -0.038 calculate D2E/DX2 analytically ! ! D50 D(15,2,3,18) -29.643 calculate D2E/DX2 analytically ! ! D51 D(15,2,3,20) -52.1098 calculate D2E/DX2 analytically ! ! D52 D(21,2,3,4) 135.8616 calculate D2E/DX2 analytically ! ! D53 D(21,2,3,7) -72.4019 calculate D2E/DX2 analytically ! ! D54 D(21,2,3,10) 29.1263 calculate D2E/DX2 analytically ! ! D55 D(21,2,3,13) 54.6812 calculate D2E/DX2 analytically ! ! D56 D(21,2,3,14) 29.594 calculate D2E/DX2 analytically ! ! D57 D(21,2,3,18) -0.011 calculate D2E/DX2 analytically ! ! D58 D(21,2,3,20) -22.4778 calculate D2E/DX2 analytically ! ! D59 D(22,2,3,4) 158.3235 calculate D2E/DX2 analytically ! ! D60 D(22,2,3,7) -49.94 calculate D2E/DX2 analytically ! ! D61 D(22,2,3,10) 51.5882 calculate D2E/DX2 analytically ! ! D62 D(22,2,3,13) 77.1431 calculate D2E/DX2 analytically ! ! D63 D(22,2,3,14) 52.0559 calculate D2E/DX2 analytically ! ! D64 D(22,2,3,18) 22.4509 calculate D2E/DX2 analytically ! ! D65 D(22,2,3,20) -0.0159 calculate D2E/DX2 analytically ! ! D66 D(1,2,12,13) 107.2254 calculate D2E/DX2 analytically ! ! D67 D(1,2,12,16) -18.0146 calculate D2E/DX2 analytically ! ! D68 D(3,2,12,13) 0.0184 calculate D2E/DX2 analytically ! ! D69 D(3,2,12,16) -125.2216 calculate D2E/DX2 analytically ! ! D70 D(6,2,12,13) -132.4137 calculate D2E/DX2 analytically ! ! D71 D(6,2,12,16) 102.3463 calculate D2E/DX2 analytically ! ! D72 D(15,2,12,13) -155.4522 calculate D2E/DX2 analytically ! ! D73 D(15,2,12,16) 79.3078 calculate D2E/DX2 analytically ! ! D74 D(21,2,12,13) -91.5536 calculate D2E/DX2 analytically ! ! D75 D(21,2,12,16) 143.2064 calculate D2E/DX2 analytically ! ! D76 D(22,2,12,13) -99.5674 calculate D2E/DX2 analytically ! ! D77 D(22,2,12,16) 135.1926 calculate D2E/DX2 analytically ! ! D78 D(1,2,21,18) 114.7568 calculate D2E/DX2 analytically ! ! D79 D(1,2,21,23) -30.756 calculate D2E/DX2 analytically ! ! D80 D(3,2,21,18) 0.0197 calculate D2E/DX2 analytically ! ! D81 D(3,2,21,23) -145.493 calculate D2E/DX2 analytically ! ! D82 D(12,2,21,18) 89.0102 calculate D2E/DX2 analytically ! ! D83 D(12,2,21,23) -56.5025 calculate D2E/DX2 analytically ! ! D84 D(15,2,21,18) 151.4395 calculate D2E/DX2 analytically ! ! D85 D(15,2,21,23) 5.9268 calculate D2E/DX2 analytically ! ! D86 D(2,3,4,5) -0.3189 calculate D2E/DX2 analytically ! ! D87 D(2,3,4,9) 179.0994 calculate D2E/DX2 analytically ! ! D88 D(7,3,4,5) -153.9725 calculate D2E/DX2 analytically ! ! D89 D(7,3,4,9) 25.4458 calculate D2E/DX2 analytically ! ! D90 D(10,3,4,5) 111.6909 calculate D2E/DX2 analytically ! ! D91 D(10,3,4,9) -68.8907 calculate D2E/DX2 analytically ! ! D92 D(13,3,4,5) 86.9729 calculate D2E/DX2 analytically ! ! D93 D(13,3,4,9) -93.6088 calculate D2E/DX2 analytically ! ! D94 D(14,3,4,5) 134.9026 calculate D2E/DX2 analytically ! ! D95 D(14,3,4,9) -45.679 calculate D2E/DX2 analytically ! ! D96 D(18,3,4,5) 107.945 calculate D2E/DX2 analytically ! ! D97 D(18,3,4,9) -72.6367 calculate D2E/DX2 analytically ! ! D98 D(20,3,4,5) 138.9174 calculate D2E/DX2 analytically ! ! D99 D(20,3,4,9) -41.6643 calculate D2E/DX2 analytically ! ! D100 D(2,3,13,12) 0.0184 calculate D2E/DX2 analytically ! ! D101 D(2,3,13,17) 125.2516 calculate D2E/DX2 analytically ! ! D102 D(4,3,13,12) -107.1888 calculate D2E/DX2 analytically ! ! D103 D(4,3,13,17) 18.0444 calculate D2E/DX2 analytically ! ! D104 D(7,3,13,12) 132.4538 calculate D2E/DX2 analytically ! ! D105 D(7,3,13,17) -102.3129 calculate D2E/DX2 analytically ! ! D106 D(14,3,13,12) 155.4581 calculate D2E/DX2 analytically ! ! D107 D(14,3,13,17) -79.3086 calculate D2E/DX2 analytically ! ! D108 D(18,3,13,12) 91.562 calculate D2E/DX2 analytically ! ! D109 D(18,3,13,17) -143.2048 calculate D2E/DX2 analytically ! ! D110 D(20,3,13,12) 99.5687 calculate D2E/DX2 analytically ! ! D111 D(20,3,13,17) -135.198 calculate D2E/DX2 analytically ! ! D112 D(2,3,18,19) 145.5707 calculate D2E/DX2 analytically ! ! D113 D(2,3,18,21) 0.0197 calculate D2E/DX2 analytically ! ! D114 D(4,3,18,19) 30.8461 calculate D2E/DX2 analytically ! ! D115 D(4,3,18,21) -114.7049 calculate D2E/DX2 analytically ! ! D116 D(13,3,18,19) 56.5565 calculate D2E/DX2 analytically ! ! D117 D(13,3,18,21) -88.9946 calculate D2E/DX2 analytically ! ! D118 D(14,3,18,19) -5.8711 calculate D2E/DX2 analytically ! ! D119 D(14,3,18,21) -151.4221 calculate D2E/DX2 analytically ! ! D120 D(3,4,5,1) 0.528 calculate D2E/DX2 analytically ! ! D121 D(9,4,5,1) -179.0116 calculate D2E/DX2 analytically ! ! D122 D(2,6,11,21) 115.2687 calculate D2E/DX2 analytically ! ! D123 D(3,7,10,18) -115.241 calculate D2E/DX2 analytically ! ! D124 D(7,10,13,12) -68.7404 calculate D2E/DX2 analytically ! ! D125 D(7,10,13,17) 101.541 calculate D2E/DX2 analytically ! ! D126 D(14,10,13,12) -169.2328 calculate D2E/DX2 analytically ! ! D127 D(14,10,13,17) 1.0486 calculate D2E/DX2 analytically ! ! D128 D(18,10,13,12) 33.672 calculate D2E/DX2 analytically ! ! D129 D(18,10,13,17) -156.0465 calculate D2E/DX2 analytically ! ! D130 D(13,10,18,19) 88.5371 calculate D2E/DX2 analytically ! ! D131 D(13,10,18,20) -155.9434 calculate D2E/DX2 analytically ! ! D132 D(13,10,18,21) -32.1898 calculate D2E/DX2 analytically ! ! D133 D(14,10,18,19) -69.3793 calculate D2E/DX2 analytically ! ! D134 D(14,10,18,20) 46.1403 calculate D2E/DX2 analytically ! ! D135 D(14,10,18,21) 169.8938 calculate D2E/DX2 analytically ! ! D136 D(6,11,12,13) 68.7349 calculate D2E/DX2 analytically ! ! D137 D(6,11,12,16) -101.557 calculate D2E/DX2 analytically ! ! D138 D(15,11,12,13) 169.2402 calculate D2E/DX2 analytically ! ! D139 D(15,11,12,16) -1.0517 calculate D2E/DX2 analytically ! ! D140 D(21,11,12,13) -33.6649 calculate D2E/DX2 analytically ! ! D141 D(21,11,12,16) 156.0432 calculate D2E/DX2 analytically ! ! D142 D(12,11,21,18) 32.2169 calculate D2E/DX2 analytically ! ! D143 D(12,11,21,22) 155.9716 calculate D2E/DX2 analytically ! ! D144 D(12,11,21,23) -88.5088 calculate D2E/DX2 analytically ! ! D145 D(15,11,21,18) -169.8645 calculate D2E/DX2 analytically ! ! D146 D(15,11,21,22) -46.1098 calculate D2E/DX2 analytically ! ! D147 D(15,11,21,23) 69.4098 calculate D2E/DX2 analytically ! ! D148 D(2,12,13,3) -0.0096 calculate D2E/DX2 analytically ! ! D149 D(2,12,13,10) 46.3984 calculate D2E/DX2 analytically ! ! D150 D(2,12,13,17) -123.9234 calculate D2E/DX2 analytically ! ! D151 D(11,12,13,3) -46.4195 calculate D2E/DX2 analytically ! ! D152 D(11,12,13,10) -0.0115 calculate D2E/DX2 analytically ! ! D153 D(11,12,13,17) -170.3333 calculate D2E/DX2 analytically ! ! D154 D(16,12,13,3) 123.9129 calculate D2E/DX2 analytically ! ! D155 D(16,12,13,10) 170.3209 calculate D2E/DX2 analytically ! ! D156 D(16,12,13,17) -0.0009 calculate D2E/DX2 analytically ! ! D157 D(3,18,21,2) -0.0102 calculate D2E/DX2 analytically ! ! D158 D(3,18,21,6) -18.8907 calculate D2E/DX2 analytically ! ! D159 D(3,18,21,11) 47.2719 calculate D2E/DX2 analytically ! ! D160 D(3,18,21,22) -76.5572 calculate D2E/DX2 analytically ! ! D161 D(3,18,21,23) 167.0804 calculate D2E/DX2 analytically ! ! D162 D(7,18,21,2) 18.8602 calculate D2E/DX2 analytically ! ! D163 D(7,18,21,6) -0.0203 calculate D2E/DX2 analytically ! ! D164 D(7,18,21,11) 66.1423 calculate D2E/DX2 analytically ! ! D165 D(7,18,21,22) -57.6869 calculate D2E/DX2 analytically ! ! D166 D(7,18,21,23) -174.0492 calculate D2E/DX2 analytically ! ! D167 D(10,18,21,2) -47.3012 calculate D2E/DX2 analytically ! ! D168 D(10,18,21,6) -66.1817 calculate D2E/DX2 analytically ! ! D169 D(10,18,21,11) -0.0191 calculate D2E/DX2 analytically ! ! D170 D(10,18,21,22) -123.8483 calculate D2E/DX2 analytically ! ! D171 D(10,18,21,23) 119.7894 calculate D2E/DX2 analytically ! ! D172 D(19,18,21,2) -167.1104 calculate D2E/DX2 analytically ! ! D173 D(19,18,21,6) 174.0091 calculate D2E/DX2 analytically ! ! D174 D(19,18,21,11) -119.8282 calculate D2E/DX2 analytically ! ! D175 D(19,18,21,22) 116.3426 calculate D2E/DX2 analytically ! ! D176 D(19,18,21,23) -0.0197 calculate D2E/DX2 analytically ! ! D177 D(20,18,21,2) 76.5277 calculate D2E/DX2 analytically ! ! D178 D(20,18,21,6) 57.6472 calculate D2E/DX2 analytically ! ! D179 D(20,18,21,11) 123.8098 calculate D2E/DX2 analytically ! ! D180 D(20,18,21,22) -0.0193 calculate D2E/DX2 analytically ! ! D181 D(20,18,21,23) -116.3817 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 1.467059 -1.139588 -0.243259 2 6 0 0.277272 -0.704285 -1.026023 3 6 0 0.277282 0.704191 -1.026143 4 6 0 1.466946 1.139643 -0.243274 5 8 0 2.154939 0.000066 0.218466 6 1 0 -0.142410 -1.349073 -1.802304 7 1 0 -0.142294 1.348867 -1.802586 8 8 0 1.949692 -2.219517 0.057753 9 8 0 1.949404 2.219626 0.057824 10 6 0 -1.303828 1.357304 0.296577 11 6 0 -1.303252 -1.357249 0.297341 12 6 0 -0.845806 -0.698224 1.436139 13 6 0 -0.846204 0.698985 1.435834 14 1 0 -1.154094 2.444359 0.191224 15 1 0 -1.153080 -2.444298 0.192380 16 1 0 -0.348449 -1.253679 2.245771 17 1 0 -0.349177 1.255073 2.245228 18 6 0 -2.401884 0.761070 -0.516092 19 1 0 -3.376578 1.129241 -0.088824 20 1 0 -2.352538 1.143495 -1.570213 21 6 0 -2.401720 -0.761895 -0.515464 22 1 0 -2.352649 -1.145195 -1.569276 23 1 0 -3.376196 -1.129902 -0.087553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489229 0.000000 3 C 2.329806 1.408476 0.000000 4 C 2.279232 2.329827 1.489228 0.000000 5 O 1.408964 2.360190 2.360177 1.408962 0.000000 6 H 2.250533 1.092930 2.234829 3.348777 3.343875 7 H 3.348720 2.234842 1.092939 2.250529 3.343829 8 O 1.220569 2.503495 3.538340 3.406996 2.234839 9 O 3.406997 3.538363 2.503501 1.220569 2.234837 10 C 3.768781 2.915356 2.162418 2.831255 3.716351 11 C 2.830944 2.162339 2.915344 3.768386 3.715859 12 C 2.892148 2.706212 3.048101 3.398089 3.312824 13 C 3.398659 3.048295 2.706211 2.892101 3.313205 14 H 4.461379 3.666669 2.561056 2.959886 4.114002 15 H 2.959253 2.560870 3.666567 4.460826 4.113221 16 H 3.082913 3.376092 3.863963 3.901153 3.456702 17 H 3.902009 3.864273 3.376061 3.082899 3.457369 18 C 4.319219 3.095993 2.727878 3.896869 4.677962 19 H 5.350912 4.194137 3.796042 4.845997 5.653949 20 H 4.643554 3.259805 2.721205 4.043419 4.982383 21 C 3.896691 2.727818 3.096329 4.319319 4.677861 22 H 4.043330 2.721398 3.260638 4.644144 4.982568 23 H 4.845767 3.796012 4.194371 5.350805 5.653665 6 7 8 9 10 6 H 0.000000 7 H 2.697940 0.000000 8 O 2.931617 4.535486 0.000000 9 O 4.535568 2.931646 4.439143 0.000000 10 C 3.616445 2.399107 4.841082 3.374036 0.000000 11 C 2.399193 3.616708 3.373804 4.840576 2.714554 12 C 3.377260 3.895490 3.468298 4.269286 2.394490 13 C 3.895562 3.377158 4.270104 3.467951 1.393094 14 H 4.403157 2.489804 5.603842 3.114483 1.102365 15 H 2.489927 4.403371 3.113815 5.603187 3.806017 16 H 4.054437 4.817150 3.316883 4.704369 3.395488 17 H 4.817348 4.054182 4.705594 3.316410 2.172337 18 C 3.348472 2.665767 5.305601 4.624983 1.490521 19 H 4.420170 3.666853 6.293236 5.438431 2.120576 20 H 3.339375 2.231894 5.698184 4.723904 2.151839 21 C 2.665562 3.349180 4.624719 5.305696 2.521068 22 H 2.231820 3.340725 4.723508 5.698872 3.293014 23 H 3.666849 4.420832 5.438148 6.293051 3.260132 11 12 13 14 15 11 C 0.000000 12 C 1.392994 0.000000 13 C 2.394401 1.397208 0.000000 14 H 3.806013 3.394213 2.165683 0.000000 15 H 1.102381 2.165670 3.394197 4.888658 0.000000 16 H 2.172270 1.100636 2.171785 4.306473 2.506277 17 H 3.395401 2.171781 1.100631 2.506238 4.306482 18 C 2.521099 2.891733 2.496800 2.211501 3.512239 19 H 3.260435 3.474183 2.985381 2.597575 4.218199 20 H 3.292792 3.834099 3.391600 2.496233 4.173450 21 C 1.490547 2.496733 2.891602 3.512271 2.211476 22 H 2.151850 3.391589 3.834197 4.173823 2.496009 23 H 2.120596 2.985105 3.473671 4.217914 2.597738 16 17 18 19 20 16 H 0.000000 17 H 2.508751 0.000000 18 C 3.987944 3.475993 0.000000 19 H 4.505353 3.824760 1.126116 0.000000 20 H 4.931992 4.310858 1.122433 1.800938 0.000000 21 C 3.475945 3.987795 1.522965 2.169969 2.178400 22 H 4.310820 4.932102 2.178410 2.900557 2.288690 23 H 3.824523 4.504754 2.169955 2.259143 2.900774 21 22 23 21 C 0.000000 22 H 1.122430 0.000000 23 H 1.126117 1.800941 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 1.467059 -1.139588 -0.243259 2 6 0 0.277272 -0.704285 -1.026023 3 6 0 0.277282 0.704191 -1.026143 4 6 0 1.466946 1.139643 -0.243274 5 8 0 2.154939 0.000066 0.218466 6 1 0 -0.142410 -1.349073 -1.802304 7 1 0 -0.142294 1.348867 -1.802586 8 8 0 1.949692 -2.219517 0.057753 9 8 0 1.949404 2.219626 0.057824 10 6 0 -1.303828 1.357304 0.296577 11 6 0 -1.303252 -1.357249 0.297341 12 6 0 -0.845806 -0.698224 1.436139 13 6 0 -0.846204 0.698985 1.435834 14 1 0 -1.154094 2.444359 0.191224 15 1 0 -1.153080 -2.444298 0.192380 16 1 0 -0.348449 -1.253679 2.245771 17 1 0 -0.349177 1.255073 2.245228 18 6 0 -2.401884 0.761070 -0.516092 19 1 0 -3.376578 1.129241 -0.088824 20 1 0 -2.352538 1.143495 -1.570213 21 6 0 -2.401720 -0.761895 -0.515464 22 1 0 -2.352649 -1.145195 -1.569276 23 1 0 -3.376196 -1.129902 -0.087553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8580822 0.6509331 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 468.6220402579 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) = -0.515047810144E-01 A.U. after 16 cycles Convg = 0.5896D-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=8.31D-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= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-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 -- -1.19321 -1.18303 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678879 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826730 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265267 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150366 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150360 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861280 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861275 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847290 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900617 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140044 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909896 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C 0.321116 2 C -0.206893 3 C -0.206907 4 C 0.321121 5 O -0.258666 6 H 0.173269 7 H 0.173270 8 O -0.265267 9 O -0.265262 10 C -0.083395 11 C -0.083412 12 C -0.150366 13 C -0.150360 14 H 0.138720 15 H 0.138725 16 H 0.152714 17 H 0.152710 18 C -0.140043 19 H 0.099383 20 H 0.090103 21 C -0.140044 22 H 0.090104 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 C -0.033623 3 C -0.033637 4 C 0.321121 5 O -0.258666 8 O -0.265267 9 O -0.265262 10 C 0.055324 11 C 0.055313 12 C 0.002348 13 C 0.002351 18 C 0.049443 21 C 0.049438 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.115051 2 C -0.150733 3 C -0.150706 4 C 1.115010 5 O -0.809760 6 H 0.116800 7 H 0.116790 8 O -0.711055 9 O -0.711014 10 C -0.066404 11 C -0.066471 12 C -0.189004 13 C -0.189068 14 H 0.098166 15 H 0.098183 16 H 0.147437 17 H 0.147436 18 C -0.041946 19 H 0.050511 20 H 0.036085 21 C -0.041897 22 H 0.036088 23 H 0.050500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.115051 2 C -0.033933 3 C -0.033915 4 C 1.115010 5 O -0.809760 6 H 0.000000 7 H 0.000000 8 O -0.711055 9 O -0.711014 10 C 0.031762 11 C 0.031712 12 C -0.041567 13 C -0.041632 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044650 19 H 0.000000 20 H 0.000000 21 C 0.044690 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8577 Y= -0.0001 Z= -1.9276 Tot= 6.1667 N-N= 4.686220402579D+02 E-N=-8.394474048880D+02 KE=-4.711707934945D+01 Exact polarizability: 98.591 -0.009 121.597 -0.845 -0.001 82.620 Approx polarizability: 66.327 -0.011 116.030 -0.810 0.000 72.217 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 0.000001223 -0.000001858 0.000006677 2 6 0.000013124 -0.000007148 -0.000011697 3 6 -0.000013022 0.000021673 -0.000014843 4 6 0.000001419 -0.000000538 0.000002861 5 8 0.000000940 -0.000001480 -0.000003257 6 1 0.000003502 0.000002394 -0.000004226 7 1 0.000005461 -0.000005973 -0.000000298 8 8 -0.000001492 0.000002169 0.000000647 9 8 -0.000001061 -0.000002644 -0.000001563 10 6 0.000018040 -0.000029014 0.000058096 11 6 -0.000031218 -0.000034804 -0.000051200 12 6 -0.000000069 -0.000014492 0.000054772 13 6 -0.000010164 0.000067386 -0.000035490 14 1 0.000003958 -0.000002593 -0.000007274 15 1 0.000004002 0.000008150 0.000000782 16 1 0.000001669 0.000001142 0.000001282 17 1 -0.000000571 0.000001695 0.000000883 18 6 0.000001734 -0.000002605 -0.000001836 19 1 -0.000000142 -0.000001286 0.000000637 20 1 -0.000000786 0.000001728 0.000000437 21 6 0.000003246 -0.000001526 0.000004236 22 1 -0.000001447 0.000000448 -0.000000341 23 1 0.000001655 -0.000000824 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067386 RMS 0.000017068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034637 RMS 0.000004414 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 --- -0.03033 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00408 0.00527 0.00557 0.00747 0.00787 Eigenvalues --- 0.00795 0.01014 0.01058 0.01179 0.01238 Eigenvalues --- 0.01251 0.01554 0.01652 0.01718 0.01722 Eigenvalues --- 0.01811 0.02180 0.02211 0.02302 0.02390 Eigenvalues --- 0.03029 0.03142 0.04178 0.04269 0.04566 Eigenvalues --- 0.04731 0.05366 0.06432 0.06440 0.08571 Eigenvalues --- 0.08836 0.08955 0.12750 0.13192 0.18676 Eigenvalues --- 0.18685 0.22052 0.22154 0.25047 0.26051 Eigenvalues --- 0.26397 0.27701 0.27742 0.30495 0.32470 Eigenvalues --- 0.32996 0.33451 0.34066 0.34541 0.35442 Eigenvalues --- 0.36556 0.38326 0.39651 0.41086 0.52745 Eigenvalues --- 0.64314 1.17460 1.18073 Eigenvectors required to have negative eigenvalues: R6 R13 R15 R8 R20 1 -0.33838 -0.33837 -0.21669 -0.21664 -0.15396 R22 R9 R16 D140 D128 1 -0.15393 -0.13222 -0.13222 -0.13126 0.13126 RFO step: Lambda0=1.078710643D-09 Lambda=-4.40184768D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017468 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66163 0.00001 0.00000 0.00003 0.00002 2.66166 R5 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R6 4.08623 0.00000 0.00000 0.00009 0.00009 4.08632 R7 5.11400 0.00002 0.00000 0.00038 0.00038 5.11437 R8 4.83934 0.00000 0.00000 -0.00009 -0.00009 4.83925 R9 5.15483 0.00000 0.00000 0.00002 0.00002 5.15485 R10 5.14270 0.00000 0.00000 -0.00022 -0.00022 5.14247 R11 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R12 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R13 4.08638 0.00000 0.00000 -0.00006 -0.00006 4.08632 R14 5.11400 0.00000 0.00000 0.00038 0.00038 5.11437 R15 4.83969 0.00000 0.00000 -0.00044 -0.00044 4.83925 R16 5.15494 0.00000 0.00000 -0.00009 -0.00009 5.15485 R17 5.14233 0.00000 0.00000 0.00014 0.00014 5.14248 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 4.53382 0.00000 0.00000 0.00018 0.00018 4.53400 R21 5.03718 0.00000 0.00000 0.00038 0.00038 5.03756 R22 4.53366 0.00001 0.00000 0.00034 0.00034 4.53400 R23 5.03757 0.00000 0.00000 -0.00001 -0.00001 5.03756 R24 2.63257 -0.00003 0.00000 -0.00008 -0.00008 2.63249 R25 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R26 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R27 2.63238 0.00003 0.00000 0.00011 0.00011 2.63249 R28 2.08320 -0.00001 0.00000 -0.00003 -0.00003 2.08317 R29 2.81673 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R30 2.64034 0.00003 0.00000 0.00006 0.00006 2.64040 R31 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R32 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R35 2.87799 0.00001 0.00000 0.00000 0.00000 2.87799 R36 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R37 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A4 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A5 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A6 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A7 1.42427 0.00000 0.00000 -0.00007 -0.00007 1.42419 A8 1.56835 0.00000 0.00000 0.00009 0.00009 1.56844 A9 2.31866 0.00000 0.00000 -0.00001 -0.00001 2.31865 A10 2.54926 0.00000 0.00000 0.00019 0.00019 2.54945 A11 2.20174 0.00000 0.00000 -0.00003 -0.00003 2.20170 A12 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87757 A13 1.56864 0.00000 0.00000 0.00008 0.00008 1.56872 A14 2.31789 0.00000 0.00000 -0.00003 -0.00003 2.31785 A15 1.59194 0.00000 0.00000 -0.00016 -0.00016 1.59178 A16 1.73352 0.00000 0.00000 -0.00028 -0.00028 1.73324 A17 2.08080 0.00000 0.00000 0.00001 0.00001 2.08082 A18 1.28971 0.00000 0.00000 -0.00002 -0.00002 1.28968 A19 0.91668 0.00000 0.00000 0.00021 0.00021 0.91689 A20 0.88522 0.00000 0.00000 0.00003 0.00003 0.88526 A21 0.84579 0.00000 0.00000 -0.00003 -0.00003 0.84576 A22 0.95475 0.00000 0.00000 -0.00003 -0.00003 0.95472 A23 1.34994 0.00000 0.00000 -0.00001 -0.00001 1.34993 A24 0.86065 0.00000 0.00000 0.00001 0.00001 0.86067 A25 0.98258 0.00000 0.00000 0.00007 0.00007 0.98266 A26 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A27 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20170 A28 1.87756 0.00000 0.00000 0.00002 0.00002 1.87757 A29 1.56879 0.00001 0.00000 -0.00007 -0.00007 1.56872 A30 2.31778 0.00000 0.00000 0.00007 0.00007 2.31785 A31 1.59163 0.00000 0.00000 0.00016 0.00016 1.59178 A32 1.73295 0.00000 0.00000 0.00029 0.00029 1.73324 A33 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A34 1.74592 0.00000 0.00000 -0.00020 -0.00020 1.74572 A35 1.42423 0.00000 0.00000 -0.00004 -0.00004 1.42419 A36 1.56871 0.00000 0.00000 -0.00027 -0.00027 1.56844 A37 2.31882 0.00000 0.00000 -0.00017 -0.00017 2.31865 A38 2.54976 0.00000 0.00000 -0.00031 -0.00031 2.54945 A39 2.08066 0.00000 0.00000 0.00015 0.00015 2.08082 A40 1.28944 0.00000 0.00000 0.00025 0.00025 1.28968 A41 0.91692 0.00000 0.00000 -0.00003 -0.00003 0.91689 A42 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88525 A43 0.84576 -0.00001 0.00000 0.00000 0.00000 0.84576 A44 0.95477 0.00000 0.00000 -0.00005 -0.00005 0.95472 A45 1.35000 0.00000 0.00000 -0.00007 -0.00007 1.34993 A46 0.86062 0.00000 0.00000 0.00004 0.00004 0.86067 A47 0.98269 0.00000 0.00000 -0.00003 -0.00003 0.98266 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 2.15897 0.00000 0.00000 0.00020 0.00020 2.15917 A53 1.42436 0.00000 0.00000 -0.00010 -0.00010 1.42425 A54 2.09386 0.00000 0.00000 0.00006 0.00006 2.09392 A55 2.09306 0.00001 0.00000 -0.00004 -0.00004 2.09302 A56 2.02909 -0.00001 0.00000 -0.00002 -0.00002 2.02907 A57 2.15909 0.00000 0.00000 0.00008 0.00008 2.15917 A58 1.42440 0.00000 0.00000 -0.00014 -0.00014 1.42425 A59 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A60 2.09306 -0.00001 0.00000 -0.00003 -0.00003 2.09303 A61 2.02900 0.00001 0.00000 0.00007 0.00007 2.02907 A62 1.57296 0.00000 0.00000 -0.00008 -0.00008 1.57287 A63 2.07214 0.00000 0.00000 0.00006 0.00006 2.07221 A64 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06326 A65 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 1.57280 0.00000 0.00000 0.00007 0.00007 1.57287 A68 2.07211 0.00000 0.00000 0.00010 0.00010 2.07220 A69 2.06330 0.00000 0.00000 -0.00003 -0.00003 2.06326 A70 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A71 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A72 2.75938 0.00000 0.00000 0.00005 0.00005 2.75943 A73 1.54992 0.00000 0.00000 -0.00010 -0.00010 1.54981 A74 2.57675 0.00000 0.00000 0.00025 0.00025 2.57700 A75 0.96961 0.00000 0.00000 0.00004 0.00004 0.96966 A76 1.79323 0.00000 0.00000 -0.00024 -0.00024 1.79299 A77 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A78 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A79 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A80 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A81 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A82 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A83 1.54970 0.00000 0.00000 0.00011 0.00011 1.54981 A84 2.75947 0.00000 0.00000 -0.00004 -0.00004 2.75943 A85 1.79279 0.00000 0.00000 0.00020 0.00020 1.79299 A86 0.96972 0.00000 0.00000 -0.00006 -0.00006 0.96966 A87 2.57720 0.00000 0.00000 -0.00020 -0.00020 2.57700 A88 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A89 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A90 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A91 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A92 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A93 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 D1 0.00583 0.00000 0.00000 -0.00017 -0.00017 0.00566 D2 2.68755 0.00000 0.00000 -0.00020 -0.00020 2.68735 D3 -1.94908 0.00000 0.00000 -0.00013 -0.00013 -1.94921 D4 -1.51755 0.00000 0.00000 -0.00023 -0.00023 -1.51778 D5 -2.35418 0.00000 0.00000 -0.00017 -0.00017 -2.35436 D6 -1.88408 0.00000 0.00000 0.00007 0.00007 -1.88401 D7 -2.42475 0.00000 0.00000 0.00020 0.00020 -2.42456 D8 -3.12560 0.00000 0.00000 -0.00018 -0.00018 -3.12578 D9 -0.44387 0.00000 0.00000 -0.00022 -0.00022 -0.44409 D10 1.20268 0.00000 0.00000 -0.00014 -0.00014 1.20254 D11 1.63421 0.00000 0.00000 -0.00024 -0.00024 1.63397 D12 0.79758 0.00000 0.00000 -0.00019 -0.00019 0.79739 D13 1.26768 0.00000 0.00000 0.00006 0.00006 1.26774 D14 0.72701 0.00000 0.00000 0.00018 0.00018 0.72719 D15 -0.00931 0.00000 0.00000 0.00011 0.00011 -0.00921 D16 3.12423 0.00000 0.00000 0.00012 0.00012 3.12435 D17 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D18 2.64815 0.00000 0.00000 0.00010 0.00010 2.64825 D19 -1.86304 0.00000 0.00000 0.00038 0.00038 -1.86265 D20 -1.41702 0.00000 0.00000 0.00022 0.00022 -1.41680 D21 -1.85487 0.00000 0.00000 0.00053 0.00053 -1.85434 D22 -2.37158 0.00000 0.00000 0.00027 0.00027 -2.37130 D23 -2.76370 0.00000 0.00000 0.00032 0.00032 -2.76338 D24 -2.64843 0.00000 0.00000 0.00018 0.00018 -2.64825 D25 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D26 1.77188 0.00000 0.00000 0.00040 0.00040 1.77228 D27 2.21790 0.00000 0.00000 0.00024 0.00024 2.21814 D28 1.78004 0.00000 0.00000 0.00056 0.00056 1.78060 D29 1.26334 0.00000 0.00000 0.00030 0.00030 1.26363 D30 0.87122 0.00000 0.00000 0.00034 0.00034 0.87156 D31 1.86250 0.00000 0.00000 0.00016 0.00016 1.86265 D32 -1.77239 0.00000 0.00000 0.00010 0.00010 -1.77228 D33 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D34 0.44563 0.00000 0.00000 0.00022 0.00022 0.44586 D35 0.00778 0.00000 0.00000 0.00054 0.00054 0.00832 D36 -0.50893 0.00000 0.00000 0.00028 0.00028 -0.50865 D37 -0.90105 0.00000 0.00000 0.00032 0.00032 -0.90073 D38 1.41670 0.00000 0.00000 0.00010 0.00010 1.41680 D39 -2.21818 0.00000 0.00000 0.00005 0.00005 -2.21814 D40 -0.44618 0.00000 0.00000 0.00033 0.00033 -0.44586 D41 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D42 -0.43802 0.00000 0.00000 0.00048 0.00048 -0.43754 D43 -0.95473 0.00000 0.00000 0.00022 0.00022 -0.95450 D44 -1.34685 0.00000 0.00000 0.00026 0.00026 -1.34658 D45 1.85406 0.00000 0.00000 0.00028 0.00028 1.85434 D46 -1.78083 0.00000 0.00000 0.00023 0.00023 -1.78060 D47 -0.00883 0.00000 0.00000 0.00051 0.00051 -0.00832 D48 0.43719 0.00000 0.00000 0.00035 0.00035 0.43754 D49 -0.00066 0.00000 0.00000 0.00066 0.00066 0.00000 D50 -0.51737 0.00000 0.00000 0.00040 0.00040 -0.51696 D51 -0.90949 0.00000 0.00000 0.00045 0.00045 -0.90904 D52 2.37123 0.00000 0.00000 0.00007 0.00007 2.37130 D53 -1.26365 0.00000 0.00000 0.00002 0.00002 -1.26363 D54 0.50835 0.00000 0.00000 0.00030 0.00030 0.50865 D55 0.95437 0.00000 0.00000 0.00014 0.00014 0.95450 D56 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D111 -2.35965 0.00000 0.00000 0.00008 0.00008 -2.35957 D112 2.54069 0.00000 0.00000 -0.00069 -0.00069 2.54000 D113 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D114 0.53837 0.00000 0.00000 -0.00075 -0.00075 0.53762 D115 -2.00198 0.00000 0.00000 -0.00040 -0.00040 -2.00238 D116 0.98710 -0.00001 0.00000 -0.00048 -0.00048 0.98661 D117 -1.55325 -0.00001 0.00000 -0.00014 -0.00014 -1.55339 D118 -0.10247 0.00000 0.00000 -0.00050 -0.00050 -0.10297 D119 -2.64281 0.00000 0.00000 -0.00015 -0.00015 -2.64297 D120 0.00922 0.00000 0.00000 -0.00001 -0.00001 0.00921 D121 -3.12434 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D122 2.01182 0.00000 0.00000 -0.00023 -0.00023 2.01159 D123 -2.01133 0.00000 0.00000 -0.00025 -0.00025 -2.01159 D124 -1.19975 0.00000 0.00000 0.00014 0.00014 -1.19960 D125 1.77223 0.00000 0.00000 0.00019 0.00019 1.77242 D126 -2.95367 0.00000 0.00000 0.00010 0.00010 -2.95357 D127 0.01830 0.00000 0.00000 0.00015 0.00015 0.01845 D128 0.58769 0.00000 0.00000 0.00009 0.00009 0.58778 D129 -2.72353 0.00000 0.00000 0.00014 0.00014 -2.72339 D130 1.54526 -0.00001 0.00000 -0.00042 -0.00042 1.54484 D131 -2.72173 -0.00001 0.00000 -0.00042 -0.00042 -2.72214 D132 -0.56182 -0.00001 0.00000 -0.00039 -0.00039 -0.56220 D133 -1.21090 -0.00001 0.00000 -0.00045 -0.00045 -1.21134 D134 0.80530 -0.00001 0.00000 -0.00044 -0.00044 0.80486 D135 2.96521 0.00000 0.00000 -0.00041 -0.00041 2.96480 D136 1.19965 0.00000 0.00000 -0.00005 -0.00005 1.19960 D137 -1.77250 0.00000 0.00000 0.00008 0.00008 -1.77242 D138 2.95380 -0.00001 0.00000 -0.00022 -0.00022 2.95357 D139 -0.01836 0.00000 0.00000 -0.00009 -0.00009 -0.01845 D140 -0.58756 0.00000 0.00000 -0.00021 -0.00021 -0.58778 D141 2.72347 0.00000 0.00000 -0.00008 -0.00008 2.72339 D142 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D143 2.72222 0.00000 0.00000 -0.00008 -0.00008 2.72214 D144 -1.54477 0.00000 0.00000 -0.00007 -0.00007 -1.54484 D145 -2.96469 0.00000 0.00000 -0.00010 -0.00010 -2.96480 D146 -0.80477 0.00000 0.00000 -0.00009 -0.00009 -0.80486 D147 1.21143 0.00000 0.00000 -0.00009 -0.00009 1.21134 D148 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D149 0.80980 0.00000 0.00000 0.00005 0.00005 0.80986 D150 -2.16287 0.00000 0.00000 0.00000 0.00000 -2.16288 D151 -0.81017 0.00000 0.00000 0.00032 0.00032 -0.80986 D152 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D153 -2.97288 0.00000 0.00000 0.00014 0.00014 -2.97273 D154 2.16269 0.00000 0.00000 0.00019 0.00019 2.16288 D155 2.97266 0.00000 0.00000 0.00007 0.00007 2.97273 D156 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D157 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D158 -0.32970 0.00000 0.00000 0.00026 0.00026 -0.32945 D159 0.82505 0.00000 0.00000 0.00028 0.00028 0.82533 D160 -1.33618 0.00000 0.00000 0.00026 0.00026 -1.33591 D161 2.91610 0.00000 0.00000 0.00026 0.00026 2.91637 D162 0.32917 0.00000 0.00000 0.00028 0.00028 0.32945 D163 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D164 1.15440 0.00000 0.00000 0.00038 0.00038 1.15478 D165 -1.00683 0.00000 0.00000 0.00036 0.00036 -1.00647 D166 -3.03773 0.00000 0.00000 0.00036 0.00036 -3.03737 D167 -0.82556 0.00000 0.00000 0.00023 0.00023 -0.82533 D168 -1.15509 0.00000 0.00000 0.00031 0.00031 -1.15478 D169 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D170 -2.16156 0.00000 0.00000 0.00031 0.00031 -2.16125 D171 2.09072 0.00000 0.00000 0.00031 0.00031 2.09103 D172 -2.91663 0.00000 0.00000 0.00026 0.00026 -2.91636 D173 3.03703 0.00000 0.00000 0.00034 0.00034 3.03737 D174 -2.09140 0.00000 0.00000 0.00037 0.00037 -2.09103 D175 2.03056 0.00000 0.00000 0.00034 0.00034 2.03091 D176 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D177 1.33566 0.00000 0.00000 0.00025 0.00025 1.33591 D178 1.00613 0.00000 0.00000 0.00033 0.00033 1.00647 D179 2.16089 0.00000 0.00000 0.00036 0.00036 2.16125 D180 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D181 -2.03124 0.00000 0.00000 0.00034 0.00034 -2.03091 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.146988D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,5) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1623 -DE/DX = 0.0 ! ! R7 R(2,12) 2.7062 -DE/DX = 0.0 ! ! R8 R(2,15) 2.5609 -DE/DX = 0.0 ! ! R9 R(2,21) 2.7278 -DE/DX = 0.0 ! ! R10 R(2,22) 2.7214 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(3,10) 2.1624 -DE/DX = 0.0 ! ! R14 R(3,13) 2.7062 -DE/DX = 0.0 ! ! R15 R(3,14) 2.5611 -DE/DX = 0.0 ! ! R16 R(3,18) 2.7279 -DE/DX = 0.0 ! ! R17 R(3,20) 2.7212 -DE/DX = 0.0 ! ! R18 R(4,5) 1.409 -DE/DX = 0.0 ! ! R19 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R20 R(6,11) 2.3992 -DE/DX = 0.0 ! ! R21 R(6,21) 2.6656 -DE/DX = 0.0 ! ! R22 R(7,10) 2.3991 -DE/DX = 0.0 ! ! R23 R(7,18) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,13) 1.3931 -DE/DX = 0.0 ! ! R25 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R26 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,12) 1.393 -DE/DX = 0.0 ! ! R28 R(11,15) 1.1024 -DE/DX = 0.0 ! ! R29 R(11,21) 1.4905 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3972 -DE/DX = 0.0 ! ! R31 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R32 R(13,17) 1.1006 -DE/DX = 0.0 ! ! R33 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R34 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R35 R(18,21) 1.523 -DE/DX = 0.0 ! ! R36 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R37 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0181 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7613 -DE/DX = 0.0 ! ! A3 A(5,1,8) 116.2183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9981 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5089 -DE/DX = 0.0 ! ! A6 A(1,2,11) 100.0214 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.6044 -DE/DX = 0.0 ! ! A8 A(1,2,15) 89.8597 -DE/DX = 0.0 ! ! A9 A(1,2,21) 132.8496 -DE/DX = 0.0 ! ! A10 A(1,2,22) 146.0619 -DE/DX = 0.0 ! ! A11 A(3,2,6) 126.1503 -DE/DX = 0.0 ! ! A12 A(3,2,11) 107.5795 -DE/DX = 0.0 ! ! A13 A(3,2,12) 89.8763 -DE/DX = 0.0 ! ! A14 A(3,2,15) 132.805 -DE/DX = 0.0 ! ! A15 A(3,2,21) 91.2115 -DE/DX = 0.0 ! ! A16 A(3,2,22) 99.3234 -DE/DX = 0.0 ! ! A17 A(6,2,12) 119.2213 -DE/DX = 0.0 ! ! A18 A(6,2,15) 73.8948 -DE/DX = 0.0 ! ! A19 A(6,2,22) 52.5218 -DE/DX = 0.0 ! ! A20 A(11,2,22) 50.7196 -DE/DX = 0.0 ! ! A21 A(12,2,15) 48.4599 -DE/DX = 0.0 ! ! A22 A(12,2,21) 54.7031 -DE/DX = 0.0 ! ! A23 A(12,2,22) 77.3458 -DE/DX = 0.0 ! ! A24 A(15,2,21) 49.3117 -DE/DX = 0.0 ! ! A25 A(15,2,22) 56.2979 -DE/DX = 0.0 ! ! A26 A(2,3,4) 106.9995 -DE/DX = 0.0 ! ! A27 A(2,3,7) 126.1508 -DE/DX = 0.0 ! ! A28 A(2,3,10) 107.5761 -DE/DX = 0.0 ! ! A29 A(2,3,13) 89.8852 -DE/DX = 0.0 ! ! A30 A(2,3,14) 132.799 -DE/DX = 0.0 ! ! A31 A(2,3,18) 91.1934 -DE/DX = 0.0 ! ! A32 A(2,3,20) 99.2909 -DE/DX = 0.0 ! ! A33 A(4,3,7) 120.5079 -DE/DX = 0.0 ! ! A34 A(4,3,10) 100.0338 -DE/DX = 0.0 ! ! A35 A(4,3,13) 81.6025 -DE/DX = 0.0 ! ! A36 A(4,3,14) 89.8807 -DE/DX = 0.0 ! ! A37 A(4,3,18) 132.8587 -DE/DX = 0.0 ! ! A38 A(4,3,20) 146.0904 -DE/DX = 0.0 ! ! A39 A(7,3,13) 119.2133 -DE/DX = 0.0 ! ! A40 A(7,3,14) 73.8792 -DE/DX = 0.0 ! ! A41 A(7,3,20) 52.5355 -DE/DX = 0.0 ! ! A42 A(10,3,20) 50.7221 -DE/DX = 0.0 ! ! A43 A(13,3,14) 48.4587 -DE/DX = 0.0 ! ! A44 A(13,3,18) 54.704 -DE/DX = 0.0 ! ! A45 A(13,3,20) 77.3494 -DE/DX = 0.0 ! ! A46 A(14,3,18) 49.31 -DE/DX = 0.0 ! ! A47 A(14,3,20) 56.304 -DE/DX = 0.0 ! ! A48 A(3,4,5) 109.0174 -DE/DX = 0.0 ! ! A49 A(3,4,9) 134.7621 -DE/DX = 0.0 ! ! A50 A(5,4,9) 116.2183 -DE/DX = 0.0 ! ! A51 A(1,5,4) 107.9641 -DE/DX = 0.0 ! ! A52 A(7,10,13) 123.6999 -DE/DX = 0.0 ! ! A53 A(7,10,14) 81.6097 -DE/DX = 0.0 ! ! A54 A(13,10,14) 119.9691 -DE/DX = 0.0 ! ! A55 A(13,10,18) 119.9237 -DE/DX = 0.0 ! ! A56 A(14,10,18) 116.2583 -DE/DX = 0.0 ! ! A57 A(6,11,12) 123.7069 -DE/DX = 0.0 ! ! A58 A(6,11,15) 81.612 -DE/DX = 0.0 ! ! A59 A(12,11,15) 119.9751 -DE/DX = 0.0 ! ! A60 A(12,11,21) 119.9234 -DE/DX = 0.0 ! ! A61 A(15,11,21) 116.2531 -DE/DX = 0.0 ! ! A62 A(2,12,13) 90.1237 -DE/DX = 0.0 ! ! A63 A(2,12,16) 118.7249 -DE/DX = 0.0 ! ! A64 A(11,12,13) 118.218 -DE/DX = 0.0 ! ! A65 A(11,12,16) 120.7308 -DE/DX = 0.0 ! ! A66 A(13,12,16) 120.3284 -DE/DX = 0.0 ! ! A67 A(3,13,12) 90.1148 -DE/DX = 0.0 ! ! A68 A(3,13,17) 118.723 -DE/DX = 0.0 ! ! A69 A(10,13,12) 118.2182 -DE/DX = 0.0 ! ! A70 A(10,13,17) 120.7291 -DE/DX = 0.0 ! ! A71 A(12,13,17) 120.3284 -DE/DX = 0.0 ! ! A72 A(3,18,19) 158.1006 -DE/DX = 0.0 ! ! A73 A(3,18,21) 88.8036 -DE/DX = 0.0 ! ! A74 A(7,18,19) 147.6369 -DE/DX = 0.0 ! ! A75 A(7,18,20) 55.5548 -DE/DX = 0.0 ! ! A76 A(7,18,21) 102.7446 -DE/DX = 0.0 ! ! A77 A(10,18,19) 107.4567 -DE/DX = 0.0 ! ! A78 A(10,18,20) 110.082 -DE/DX = 0.0 ! ! A79 A(10,18,21) 113.5603 -DE/DX = 0.0 ! ! A80 A(19,18,20) 106.4385 -DE/DX = 0.0 ! ! A81 A(19,18,21) 109.0792 -DE/DX = 0.0 ! ! A82 A(20,18,21) 109.9435 -DE/DX = 0.0 ! ! A83 A(2,21,18) 88.7915 -DE/DX = 0.0 ! ! A84 A(2,21,23) 158.1061 -DE/DX = 0.0 ! ! A85 A(6,21,18) 102.7193 -DE/DX = 0.0 ! ! A86 A(6,21,22) 55.5606 -DE/DX = 0.0 ! ! A87 A(6,21,23) 147.6628 -DE/DX = 0.0 ! ! A88 A(11,21,18) 113.5609 -DE/DX = 0.0 ! ! A89 A(11,21,22) 110.0812 -DE/DX = 0.0 ! ! A90 A(11,21,23) 107.4565 -DE/DX = 0.0 ! ! A91 A(18,21,22) 109.9445 -DE/DX = 0.0 ! ! A92 A(18,21,23) 109.0781 -DE/DX = 0.0 ! ! A93 A(22,21,23) 106.4389 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.3339 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 153.9854 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) -111.6743 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -86.9493 -DE/DX = 0.0 ! ! D5 D(5,1,2,15) -134.8848 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -107.9499 -DE/DX = 0.0 ! ! D7 D(5,1,2,22) -138.9281 -DE/DX = 0.0 ! ! D8 D(8,1,2,3) -179.0834 -DE/DX = 0.0 ! ! D9 D(8,1,2,6) -25.4319 -DE/DX = 0.0 ! ! D10 D(8,1,2,11) 68.9085 -DE/DX = 0.0 ! ! D11 D(8,1,2,12) 93.6334 -DE/DX = 0.0 ! ! D12 D(8,1,2,15) 45.698 -DE/DX = 0.0 ! ! D13 D(8,1,2,21) 72.6329 -DE/DX = 0.0 ! ! D14 D(8,1,2,22) 41.6546 -DE/DX = 0.0 ! ! D15 D(2,1,5,4) -0.5336 -DE/DX = 0.0 ! ! D16 D(8,1,5,4) 179.0052 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -0.0088 -DE/DX = 0.0 ! ! D18 D(1,2,3,7) 151.7277 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) -106.7441 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -81.1891 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -106.2764 -DE/DX = 0.0 ! ! D22 D(1,2,3,18) -135.8814 -DE/DX = 0.0 ! ! D23 D(1,2,3,20) -158.3482 -DE/DX = 0.0 ! ! D24 D(6,2,3,4) -151.7437 -DE/DX = 0.0 ! ! D25 D(6,2,3,7) -0.0071 -DE/DX = 0.0 ! ! D26 D(6,2,3,10) 101.5211 -DE/DX = 0.0 ! ! D27 D(6,2,3,13) 127.076 -DE/DX = 0.0 ! ! D28 D(6,2,3,14) 101.9888 -DE/DX = 0.0 ! ! D29 D(6,2,3,18) 72.3838 -DE/DX = 0.0 ! ! D30 D(6,2,3,20) 49.917 -DE/DX = 0.0 ! ! D31 D(11,2,3,4) 106.7133 -DE/DX = 0.0 ! ! D32 D(11,2,3,7) -101.5502 -DE/DX = 0.0 ! ! D33 D(11,2,3,10) -0.022 -DE/DX = 0.0 ! ! D34 D(11,2,3,13) 25.533 -DE/DX = 0.0 ! ! D35 D(11,2,3,14) 0.4457 -DE/DX = 0.0 ! ! D36 D(11,2,3,18) -29.1593 -DE/DX = 0.0 ! ! D37 D(11,2,3,20) -51.6261 -DE/DX = 0.0 ! ! D38 D(12,2,3,4) 81.1708 -DE/DX = 0.0 ! ! D39 D(12,2,3,7) -127.0926 -DE/DX = 0.0 ! ! D40 D(12,2,3,10) -25.5645 -DE/DX = 0.0 ! ! D41 D(12,2,3,13) -0.0095 -DE/DX = 0.0 ! ! D42 D(12,2,3,14) -25.0967 -DE/DX = 0.0 ! ! D43 D(12,2,3,18) -54.7017 -DE/DX = 0.0 ! ! D44 D(12,2,3,20) -77.1686 -DE/DX = 0.0 ! ! D45 D(15,2,3,4) 106.2296 -DE/DX = 0.0 ! ! D46 D(15,2,3,7) -102.0339 -DE/DX = 0.0 ! ! D47 D(15,2,3,10) -0.5057 -DE/DX = 0.0 ! ! D48 D(15,2,3,13) 25.0492 -DE/DX = 0.0 ! ! D49 D(15,2,3,14) -0.038 -DE/DX = 0.0 ! ! D50 D(15,2,3,18) -29.643 -DE/DX = 0.0 ! ! D51 D(15,2,3,20) -52.1098 -DE/DX = 0.0 ! ! D52 D(21,2,3,4) 135.8616 -DE/DX = 0.0 ! ! D53 D(21,2,3,7) -72.4019 -DE/DX = 0.0 ! ! D54 D(21,2,3,10) 29.1263 -DE/DX = 0.0 ! ! D55 D(21,2,3,13) 54.6812 -DE/DX = 0.0 ! ! D56 D(21,2,3,14) 29.594 -DE/DX = 0.0 ! ! D57 D(21,2,3,18) -0.011 -DE/DX = 0.0 ! ! D58 D(21,2,3,20) -22.4778 -DE/DX = 0.0 ! ! D59 D(22,2,3,4) 158.3235 -DE/DX = 0.0 ! ! D60 D(22,2,3,7) -49.94 -DE/DX = 0.0 ! ! D61 D(22,2,3,10) 51.5882 -DE/DX = 0.0 ! ! D62 D(22,2,3,13) 77.1431 -DE/DX = 0.0 ! ! D63 D(22,2,3,14) 52.0559 -DE/DX = 0.0 ! ! D64 D(22,2,3,18) 22.4509 -DE/DX = 0.0 ! ! D65 D(22,2,3,20) -0.0159 -DE/DX = 0.0 ! ! D66 D(1,2,12,13) 107.2254 -DE/DX = 0.0 ! ! D67 D(1,2,12,16) -18.0146 -DE/DX = 0.0 ! ! D68 D(3,2,12,13) 0.0184 -DE/DX = 0.0 ! ! D69 D(3,2,12,16) -125.2216 -DE/DX = 0.0 ! ! D70 D(6,2,12,13) -132.4137 -DE/DX = 0.0 ! ! D71 D(6,2,12,16) 102.3463 -DE/DX = 0.0 ! ! D72 D(15,2,12,13) -155.4522 -DE/DX = 0.0 ! ! D73 D(15,2,12,16) 79.3078 -DE/DX = 0.0 ! ! D74 D(21,2,12,13) -91.5536 -DE/DX = 0.0 ! ! D75 D(21,2,12,16) 143.2064 -DE/DX = 0.0 ! ! D76 D(22,2,12,13) -99.5674 -DE/DX = 0.0 ! ! D77 D(22,2,12,16) 135.1926 -DE/DX = 0.0 ! ! D78 D(1,2,21,18) 114.7568 -DE/DX = 0.0 ! ! D79 D(1,2,21,23) -30.756 -DE/DX = 0.0 ! ! D80 D(3,2,21,18) 0.0197 -DE/DX = 0.0 ! ! D81 D(3,2,21,23) -145.493 -DE/DX = 0.0 ! ! D82 D(12,2,21,18) 89.0102 -DE/DX = 0.0 ! ! D83 D(12,2,21,23) -56.5025 -DE/DX = 0.0 ! ! D84 D(15,2,21,18) 151.4395 -DE/DX = 0.0 ! ! D85 D(15,2,21,23) 5.9268 -DE/DX = 0.0 ! ! D86 D(2,3,4,5) -0.3189 -DE/DX = 0.0 ! ! D87 D(2,3,4,9) 179.0994 -DE/DX = 0.0 ! ! D88 D(7,3,4,5) -153.9725 -DE/DX = 0.0 ! ! D89 D(7,3,4,9) 25.4458 -DE/DX = 0.0 ! ! D90 D(10,3,4,5) 111.6909 -DE/DX = 0.0 ! ! D91 D(10,3,4,9) -68.8907 -DE/DX = 0.0 ! ! D92 D(13,3,4,5) 86.9729 -DE/DX = 0.0 ! ! D93 D(13,3,4,9) -93.6088 -DE/DX = 0.0 ! ! D94 D(14,3,4,5) 134.9026 -DE/DX = 0.0 ! ! D95 D(14,3,4,9) -45.679 -DE/DX = 0.0 ! ! D96 D(18,3,4,5) 107.945 -DE/DX = 0.0 ! ! D97 D(18,3,4,9) -72.6367 -DE/DX = 0.0 ! ! D98 D(20,3,4,5) 138.9174 -DE/DX = 0.0 ! ! D99 D(20,3,4,9) -41.6643 -DE/DX = 0.0 ! ! D100 D(2,3,13,12) 0.0184 -DE/DX = 0.0 ! ! D101 D(2,3,13,17) 125.2516 -DE/DX = 0.0 ! ! D102 D(4,3,13,12) -107.1888 -DE/DX = 0.0 ! ! D103 D(4,3,13,17) 18.0444 -DE/DX = 0.0 ! ! D104 D(7,3,13,12) 132.4538 -DE/DX = 0.0 ! ! D105 D(7,3,13,17) -102.3129 -DE/DX = 0.0 ! ! D106 D(14,3,13,12) 155.4581 -DE/DX = 0.0 ! ! D107 D(14,3,13,17) -79.3086 -DE/DX = 0.0 ! ! D108 D(18,3,13,12) 91.562 -DE/DX = 0.0 ! ! D109 D(18,3,13,17) -143.2048 -DE/DX = 0.0 ! ! D110 D(20,3,13,12) 99.5687 -DE/DX = 0.0 ! ! D111 D(20,3,13,17) -135.198 -DE/DX = 0.0 ! ! D112 D(2,3,18,19) 145.5707 -DE/DX = 0.0 ! ! D113 D(2,3,18,21) 0.0197 -DE/DX = 0.0 ! ! D114 D(4,3,18,19) 30.8461 -DE/DX = 0.0 ! ! D115 D(4,3,18,21) -114.7049 -DE/DX = 0.0 ! ! D116 D(13,3,18,19) 56.5565 -DE/DX = 0.0 ! ! D117 D(13,3,18,21) -88.9946 -DE/DX = 0.0 ! ! D118 D(14,3,18,19) -5.8711 -DE/DX = 0.0 ! ! D119 D(14,3,18,21) -151.4221 -DE/DX = 0.0 ! ! D120 D(3,4,5,1) 0.528 -DE/DX = 0.0 ! ! D121 D(9,4,5,1) -179.0116 -DE/DX = 0.0 ! ! D122 D(2,6,11,21) 115.2687 -DE/DX = 0.0 ! ! D123 D(3,7,10,18) -115.241 -DE/DX = 0.0 ! ! D124 D(7,10,13,12) -68.7404 -DE/DX = 0.0 ! ! D125 D(7,10,13,17) 101.541 -DE/DX = 0.0 ! ! D126 D(14,10,13,12) -169.2328 -DE/DX = 0.0 ! ! D127 D(14,10,13,17) 1.0486 -DE/DX = 0.0 ! ! D128 D(18,10,13,12) 33.672 -DE/DX = 0.0 ! ! D129 D(18,10,13,17) -156.0465 -DE/DX = 0.0 ! ! D130 D(13,10,18,19) 88.5371 -DE/DX = 0.0 ! ! D131 D(13,10,18,20) -155.9434 -DE/DX = 0.0 ! ! D132 D(13,10,18,21) -32.1898 -DE/DX = 0.0 ! ! D133 D(14,10,18,19) -69.3793 -DE/DX = 0.0 ! ! D134 D(14,10,18,20) 46.1403 -DE/DX = 0.0 ! ! D135 D(14,10,18,21) 169.8938 -DE/DX = 0.0 ! ! D136 D(6,11,12,13) 68.7349 -DE/DX = 0.0 ! ! D137 D(6,11,12,16) -101.557 -DE/DX = 0.0 ! ! D138 D(15,11,12,13) 169.2402 -DE/DX = 0.0 ! ! D139 D(15,11,12,16) -1.0517 -DE/DX = 0.0 ! ! D140 D(21,11,12,13) -33.6649 -DE/DX = 0.0 ! ! D141 D(21,11,12,16) 156.0432 -DE/DX = 0.0 ! ! D142 D(12,11,21,18) 32.2169 -DE/DX = 0.0 ! ! D143 D(12,11,21,22) 155.9716 -DE/DX = 0.0 ! ! D144 D(12,11,21,23) -88.5088 -DE/DX = 0.0 ! ! D145 D(15,11,21,18) -169.8645 -DE/DX = 0.0 ! ! D146 D(15,11,21,22) -46.1098 -DE/DX = 0.0 ! ! D147 D(15,11,21,23) 69.4098 -DE/DX = 0.0 ! ! D148 D(2,12,13,3) -0.0096 -DE/DX = 0.0 ! ! D149 D(2,12,13,10) 46.3984 -DE/DX = 0.0 ! ! D150 D(2,12,13,17) -123.9234 -DE/DX = 0.0 ! ! D151 D(11,12,13,3) -46.4195 -DE/DX = 0.0 ! ! D152 D(11,12,13,10) -0.0115 -DE/DX = 0.0 ! ! D153 D(11,12,13,17) -170.3333 -DE/DX = 0.0 ! ! D154 D(16,12,13,3) 123.9129 -DE/DX = 0.0 ! ! D155 D(16,12,13,10) 170.3209 -DE/DX = 0.0 ! ! D156 D(16,12,13,17) -0.0009 -DE/DX = 0.0 ! ! D157 D(3,18,21,2) -0.0102 -DE/DX = 0.0 ! ! D158 D(3,18,21,6) -18.8907 -DE/DX = 0.0 ! ! D159 D(3,18,21,11) 47.2719 -DE/DX = 0.0 ! ! D160 D(3,18,21,22) -76.5572 -DE/DX = 0.0 ! ! D161 D(3,18,21,23) 167.0804 -DE/DX = 0.0 ! ! D162 D(7,18,21,2) 18.8602 -DE/DX = 0.0 ! ! D163 D(7,18,21,6) -0.0203 -DE/DX = 0.0 ! ! D164 D(7,18,21,11) 66.1423 -DE/DX = 0.0 ! ! D165 D(7,18,21,22) -57.6869 -DE/DX = 0.0 ! ! D166 D(7,18,21,23) -174.0492 -DE/DX = 0.0 ! ! D167 D(10,18,21,2) -47.3012 -DE/DX = 0.0 ! ! D168 D(10,18,21,6) -66.1817 -DE/DX = 0.0 ! ! D169 D(10,18,21,11) -0.0191 -DE/DX = 0.0 ! ! D170 D(10,18,21,22) -123.8483 -DE/DX = 0.0 ! ! D171 D(10,18,21,23) 119.7894 -DE/DX = 0.0 ! ! D172 D(19,18,21,2) -167.1104 -DE/DX = 0.0 ! ! D173 D(19,18,21,6) 174.0091 -DE/DX = 0.0 ! ! D174 D(19,18,21,11) -119.8282 -DE/DX = 0.0 ! ! D175 D(19,18,21,22) 116.3426 -DE/DX = 0.0 ! ! D176 D(19,18,21,23) -0.0197 -DE/DX = 0.0 ! ! D177 D(20,18,21,2) 76.5277 -DE/DX = 0.0 ! ! D178 D(20,18,21,6) 57.6472 -DE/DX = 0.0 ! ! D179 D(20,18,21,11) 123.8098 -DE/DX = 0.0 ! ! D180 D(20,18,21,22) -0.0193 -DE/DX = 0.0 ! ! D181 D(20,18,21,23) -116.3817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467059 -1.139588 -0.243259 2 6 0 0.277272 -0.704285 -1.026023 3 6 0 0.277282 0.704191 -1.026143 4 6 0 1.466946 1.139643 -0.243274 5 8 0 2.154939 0.000066 0.218466 6 1 0 -0.142410 -1.349073 -1.802304 7 1 0 -0.142294 1.348867 -1.802586 8 8 0 1.949692 -2.219517 0.057753 9 8 0 1.949404 2.219626 0.057824 10 6 0 -1.303828 1.357304 0.296577 11 6 0 -1.303252 -1.357249 0.297341 12 6 0 -0.845806 -0.698224 1.436139 13 6 0 -0.846204 0.698985 1.435834 14 1 0 -1.154094 2.444359 0.191224 15 1 0 -1.153080 -2.444298 0.192380 16 1 0 -0.348449 -1.253679 2.245771 17 1 0 -0.349177 1.255073 2.245228 18 6 0 -2.401884 0.761070 -0.516092 19 1 0 -3.376578 1.129241 -0.088824 20 1 0 -2.352538 1.143495 -1.570213 21 6 0 -2.401720 -0.761895 -0.515464 22 1 0 -2.352649 -1.145195 -1.569276 23 1 0 -3.376196 -1.129902 -0.087553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489229 0.000000 3 C 2.329806 1.408476 0.000000 4 C 2.279232 2.329827 1.489228 0.000000 5 O 1.408964 2.360190 2.360177 1.408962 0.000000 6 H 2.250533 1.092930 2.234829 3.348777 3.343875 7 H 3.348720 2.234842 1.092939 2.250529 3.343829 8 O 1.220569 2.503495 3.538340 3.406996 2.234839 9 O 3.406997 3.538363 2.503501 1.220569 2.234837 10 C 3.768781 2.915356 2.162418 2.831255 3.716351 11 C 2.830944 2.162339 2.915344 3.768386 3.715859 12 C 2.892148 2.706212 3.048101 3.398089 3.312824 13 C 3.398659 3.048295 2.706211 2.892101 3.313205 14 H 4.461379 3.666669 2.561056 2.959886 4.114002 15 H 2.959253 2.560870 3.666567 4.460826 4.113221 16 H 3.082913 3.376092 3.863963 3.901153 3.456702 17 H 3.902009 3.864273 3.376061 3.082899 3.457369 18 C 4.319219 3.095993 2.727878 3.896869 4.677962 19 H 5.350912 4.194137 3.796042 4.845997 5.653949 20 H 4.643554 3.259805 2.721205 4.043419 4.982383 21 C 3.896691 2.727818 3.096329 4.319319 4.677861 22 H 4.043330 2.721398 3.260638 4.644144 4.982568 23 H 4.845767 3.796012 4.194371 5.350805 5.653665 6 7 8 9 10 6 H 0.000000 7 H 2.697940 0.000000 8 O 2.931617 4.535486 0.000000 9 O 4.535568 2.931646 4.439143 0.000000 10 C 3.616445 2.399107 4.841082 3.374036 0.000000 11 C 2.399193 3.616708 3.373804 4.840576 2.714554 12 C 3.377260 3.895490 3.468298 4.269286 2.394490 13 C 3.895562 3.377158 4.270104 3.467951 1.393094 14 H 4.403157 2.489804 5.603842 3.114483 1.102365 15 H 2.489927 4.403371 3.113815 5.603187 3.806017 16 H 4.054437 4.817150 3.316883 4.704369 3.395488 17 H 4.817348 4.054182 4.705594 3.316410 2.172337 18 C 3.348472 2.665767 5.305601 4.624983 1.490521 19 H 4.420170 3.666853 6.293236 5.438431 2.120576 20 H 3.339375 2.231894 5.698184 4.723904 2.151839 21 C 2.665562 3.349180 4.624719 5.305696 2.521068 22 H 2.231820 3.340725 4.723508 5.698872 3.293014 23 H 3.666849 4.420832 5.438148 6.293051 3.260132 11 12 13 14 15 11 C 0.000000 12 C 1.392994 0.000000 13 C 2.394401 1.397208 0.000000 14 H 3.806013 3.394213 2.165683 0.000000 15 H 1.102381 2.165670 3.394197 4.888658 0.000000 16 H 2.172270 1.100636 2.171785 4.306473 2.506277 17 H 3.395401 2.171781 1.100631 2.506238 4.306482 18 C 2.521099 2.891733 2.496800 2.211501 3.512239 19 H 3.260435 3.474183 2.985381 2.597575 4.218199 20 H 3.292792 3.834099 3.391600 2.496233 4.173450 21 C 1.490547 2.496733 2.891602 3.512271 2.211476 22 H 2.151850 3.391589 3.834197 4.173823 2.496009 23 H 2.120596 2.985105 3.473671 4.217914 2.597738 16 17 18 19 20 16 H 0.000000 17 H 2.508751 0.000000 18 C 3.987944 3.475993 0.000000 19 H 4.505353 3.824760 1.126116 0.000000 20 H 4.931992 4.310858 1.122433 1.800938 0.000000 21 C 3.475945 3.987795 1.522965 2.169969 2.178400 22 H 4.310820 4.932102 2.178410 2.900557 2.288690 23 H 3.824523 4.504754 2.169955 2.259143 2.900774 21 22 23 21 C 0.000000 22 H 1.122430 0.000000 23 H 1.126117 1.800941 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 1.467059 -1.139588 -0.243259 2 6 0 0.277272 -0.704285 -1.026023 3 6 0 0.277282 0.704191 -1.026143 4 6 0 1.466946 1.139643 -0.243274 5 8 0 2.154939 0.000066 0.218466 6 1 0 -0.142410 -1.349073 -1.802304 7 1 0 -0.142294 1.348867 -1.802586 8 8 0 1.949692 -2.219517 0.057753 9 8 0 1.949404 2.219626 0.057824 10 6 0 -1.303828 1.357304 0.296577 11 6 0 -1.303252 -1.357249 0.297341 12 6 0 -0.845806 -0.698224 1.436139 13 6 0 -0.846204 0.698985 1.435834 14 1 0 -1.154094 2.444359 0.191224 15 1 0 -1.153080 -2.444298 0.192380 16 1 0 -0.348449 -1.253679 2.245771 17 1 0 -0.349177 1.255073 2.245228 18 6 0 -2.401884 0.761070 -0.516092 19 1 0 -3.376578 1.129241 -0.088824 20 1 0 -2.352538 1.143495 -1.570213 21 6 0 -2.401720 -0.761895 -0.515464 22 1 0 -2.352649 -1.145195 -1.569276 23 1 0 -3.376196 -1.129902 -0.087553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8580822 0.6509331 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3406 -2.4769 -1.6956 -0.5344 -0.0104 0.4308 Low frequencies --- 1.1774 62.4117 111.7359 ****** 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 -- -806.3406 62.4117 111.7359 Red. masses -- 6.7014 4.3323 6.8013 Frc consts -- 2.5672 0.0099 0.0500 IR Inten -- 71.5248 1.5331 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 2 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 3 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 4 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 5 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 6 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 7 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 8 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 9 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.21 0.01 0.15 10 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 11 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 12 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 13 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 14 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 15 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 16 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 17 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 18 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 19 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 20 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.07 0.00 0.06 21 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 22 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 23 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.5907 166.3840 188.0345 Red. masses -- 7.1829 15.5206 2.2258 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2325 0.9927 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 2 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 3 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 5 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 6 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 7 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 8 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 9 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 10 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 11 6 0.11 -0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 12 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 13 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 14 1 -0.23 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 16 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 18 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 19 1 -0.07 -0.16 -0.11 0.01 0.00 0.04 0.11 0.24 -0.37 20 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 21 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 22 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 23 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 7 8 9 A A A Frequencies -- 221.8000 241.4215 340.3479 Red. masses -- 4.0733 3.2205 3.0429 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6998 0.6177 0.4206 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 2 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 3 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 4 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 5 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 6 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 7 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 8 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 9 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 10 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 11 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 12 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 13 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 14 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 15 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 16 1 0.24 0.00 -0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 17 1 0.24 0.00 -0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 18 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 19 1 -0.15 0.01 0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 20 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 21 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 22 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 23 1 -0.15 -0.01 0.21 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2935 447.5412 492.3343 Red. masses -- 10.8456 7.7065 2.1133 Frc consts -- 0.9834 0.9094 0.3018 IR Inten -- 18.4970 0.2213 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 0.01 0.02 2 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 3 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 4 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 5 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 6 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 7 1 -0.20 -0.01 -0.11 0.08 -0.18 -0.37 0.03 -0.05 -0.07 8 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 9 8 0.32 -0.28 0.22 0.03 -0.01 0.16 0.01 0.00 0.02 10 6 -0.03 0.01 0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 11 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 12 6 0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 13 6 0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 15 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 16 1 0.07 0.00 0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 17 1 0.07 0.00 0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 18 6 0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 0.01 0.01 19 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 20 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 21 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 22 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 23 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 13 14 15 A A A Frequencies -- 549.6612 583.1980 600.5743 Red. masses -- 6.4144 5.5392 5.4336 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8670 0.8286 0.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 2 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 3 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 4 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 5 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 6 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 7 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 8 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 9 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 10 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 11 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 12 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 13 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 14 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 15 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 16 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 17 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 0.00 18 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 19 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 20 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 21 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 22 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 23 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 17 18 A A A Frequencies -- 677.8638 698.3433 732.3419 Red. masses -- 7.2728 12.1320 5.9027 Frc consts -- 1.9690 3.4859 1.8652 IR Inten -- 6.6293 1.3991 5.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 2 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 3 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 4 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 5 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 6 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 7 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 8 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 9 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 10 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 11 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 12 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 13 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 14 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 15 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 16 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 17 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 18 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 19 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 20 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 21 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 22 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 23 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 773.3546 800.3324 801.8076 Red. masses -- 6.3597 1.2580 1.1392 Frc consts -- 2.2410 0.4748 0.4315 IR Inten -- 2.2913 0.7763 62.7171 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.27 0.24 -0.01 0.02 0.02 0.01 -0.01 -0.03 3 6 -0.01 0.27 -0.24 -0.01 -0.02 0.02 0.01 0.01 -0.03 4 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.19 0.26 0.34 -0.23 -0.03 0.19 0.08 -0.01 -0.06 7 1 0.19 0.26 -0.34 -0.23 0.03 0.19 0.08 0.01 -0.06 8 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 -0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 12 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.01 -0.01 13 6 0.00 -0.03 -0.02 -0.01 0.01 0.02 0.06 -0.01 -0.01 14 1 -0.13 0.05 0.12 0.06 -0.05 -0.03 -0.39 0.08 0.27 15 1 0.13 0.05 -0.12 0.06 0.05 -0.03 -0.39 -0.08 0.27 16 1 0.04 -0.03 -0.01 0.11 -0.02 -0.06 -0.41 -0.06 0.22 17 1 -0.04 -0.03 0.01 0.11 0.02 -0.06 -0.41 0.06 0.22 18 6 0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 0.04 -0.01 0.06 0.11 -0.24 0.34 0.03 -0.07 0.11 20 1 -0.03 0.00 0.01 -0.35 0.26 0.02 -0.12 0.07 0.01 21 6 -0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 0.03 0.00 -0.01 -0.35 -0.26 0.02 -0.12 -0.07 0.01 23 1 -0.04 -0.01 -0.06 0.11 0.24 0.34 0.03 0.07 0.11 22 23 24 A A A Frequencies -- 879.6793 895.8486 974.0149 Red. masses -- 1.5250 1.1396 1.5972 Frc consts -- 0.6953 0.5388 0.8927 IR Inten -- 1.6598 15.7376 0.1938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 3 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 4 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 6 1 0.01 -0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 7 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 8 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 11 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 12 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 13 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 14 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 15 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 16 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 17 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 18 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 19 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 20 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 21 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 22 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 23 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 25 26 27 A A A Frequencies -- 980.7903 982.9049 995.1616 Red. masses -- 1.3121 1.4260 1.8986 Frc consts -- 0.7436 0.8117 1.1078 IR Inten -- 1.7868 6.1682 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 2 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 3 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 4 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 7 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 11 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 12 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 13 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 14 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 0.26 0.06 -0.14 15 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 16 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 17 1 -0.19 0.01 0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 18 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 19 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 20 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 21 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 -0.08 22 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 23 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.7358 1060.4087 1071.3924 Red. masses -- 2.1782 1.6522 1.9837 Frc consts -- 1.4386 1.0946 1.3416 IR Inten -- 1.7678 2.3274 7.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 2 6 -0.03 -0.01 -0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 3 6 -0.03 0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 4 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 5 8 0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 6 1 -0.05 -0.19 0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 7 1 -0.05 0.20 0.11 0.05 -0.19 -0.22 0.56 0.30 0.08 8 8 0.01 -0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 9 8 0.01 0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 10 6 0.07 0.07 0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 11 6 0.07 -0.07 0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 12 6 0.01 0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 13 6 0.01 -0.02 0.02 0.05 0.00 0.04 0.02 0.00 0.00 14 1 0.25 0.09 0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 15 1 0.25 -0.09 0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 16 1 0.09 0.16 0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 17 1 0.09 -0.16 0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 18 6 -0.10 0.14 -0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 19 1 -0.08 0.17 -0.08 0.11 -0.07 0.20 0.09 0.00 0.15 20 1 -0.08 0.18 -0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 21 6 -0.10 -0.14 -0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 22 1 -0.08 -0.18 -0.04 0.40 -0.13 0.16 0.11 0.04 0.02 23 1 -0.08 -0.17 -0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 31 32 33 A A A Frequencies -- 1094.0636 1099.5486 1099.6894 Red. masses -- 1.6008 2.3274 1.7804 Frc consts -- 1.1290 1.6578 1.2686 IR Inten -- 5.1834 7.7876 13.9623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 2 6 0.11 0.03 0.06 -0.12 0.01 -0.10 0.04 0.02 -0.01 3 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.00 4 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.02 0.00 5 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 6 1 -0.27 0.55 -0.16 -0.42 0.43 -0.29 -0.03 -0.11 0.13 7 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 0.00 -0.13 -0.15 8 8 -0.02 0.06 -0.02 0.04 -0.07 0.02 0.00 0.01 0.00 9 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 10 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 11 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 14 1 -0.03 0.03 0.16 -0.04 0.00 -0.05 0.05 -0.11 -0.16 15 1 -0.03 -0.03 0.16 -0.03 0.01 -0.06 -0.05 -0.11 0.16 16 1 0.02 0.03 0.01 0.00 -0.03 -0.01 0.14 0.34 0.19 17 1 0.02 -0.03 0.01 0.01 0.00 0.00 -0.14 0.34 -0.19 18 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 0.02 19 1 0.05 0.19 0.01 -0.02 -0.03 -0.04 0.23 0.18 0.22 20 1 -0.06 -0.05 -0.05 -0.01 -0.04 -0.01 0.08 0.25 0.10 21 6 -0.03 -0.03 -0.02 0.02 0.02 0.01 -0.10 0.01 -0.02 22 1 -0.06 0.05 -0.05 0.00 0.02 0.00 -0.08 0.25 -0.10 23 1 0.05 -0.19 0.01 0.00 0.02 -0.02 -0.23 0.18 -0.23 34 35 36 A A A Frequencies -- 1165.4779 1170.7449 1182.0277 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9290 1.0063 IR Inten -- 1.6776 1.5610 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 -0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 7 1 0.12 0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 0.02 0.02 0.00 0.00 0.05 0.04 -0.01 11 6 -0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 -0.04 -0.01 12 6 0.02 -0.03 0.04 0.00 0.01 0.00 0.01 -0.02 0.04 13 6 0.02 0.03 0.04 0.00 0.01 0.00 0.01 0.02 0.04 14 1 -0.05 0.03 -0.19 0.09 0.00 0.12 -0.28 0.05 -0.34 15 1 -0.05 -0.03 -0.19 -0.09 0.00 -0.12 -0.28 -0.05 -0.34 16 1 0.03 -0.01 0.05 0.01 0.05 0.02 0.13 0.38 0.25 17 1 0.03 0.01 0.05 -0.01 0.05 -0.02 0.13 -0.38 0.25 18 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 -0.02 -0.02 19 1 0.22 0.36 0.16 -0.16 -0.51 -0.07 -0.12 -0.14 -0.11 20 1 -0.26 -0.35 -0.19 0.05 0.41 0.09 0.00 0.11 0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 0.02 -0.02 22 1 -0.26 0.35 -0.19 -0.05 0.41 -0.09 0.00 -0.11 0.03 23 1 0.22 -0.36 0.16 0.16 -0.51 0.07 -0.12 0.14 -0.11 37 38 39 A A A Frequencies -- 1201.5524 1204.1217 1208.9260 Red. masses -- 1.4136 1.1506 3.0591 Frc consts -- 1.2024 0.9830 2.6342 IR Inten -- 1.1221 33.4397 233.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 2 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 3 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 4 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 5 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 6 1 0.07 0.00 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 7 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 10 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 11 6 -0.03 0.08 0.02 0.00 0.01 0.02 0.02 0.00 0.00 12 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 13 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 0.14 -0.09 0.16 -0.33 0.01 -0.46 -0.19 0.00 -0.31 15 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 16 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 17 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 18 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 19 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 20 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 21 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 22 1 0.02 0.07 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 23 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4343 1306.5483 1335.6877 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0120 2.8632 1.3891 IR Inten -- 2.6900 10.9602 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 2 6 -0.02 0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 3 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 7 1 0.03 0.00 -0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 8 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 11 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 -0.02 0.06 12 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.06 0.04 13 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 14 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 15 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 16 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 17 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 0.07 -0.39 0.22 18 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 19 1 0.19 0.35 0.16 0.04 0.03 0.05 0.11 0.21 0.07 20 1 0.25 0.39 0.14 0.02 0.01 0.01 0.15 0.22 0.10 21 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 22 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 23 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4330 1391.4871 1403.8562 Red. masses -- 1.1135 8.0271 1.4319 Frc consts -- 1.2701 9.1573 1.6626 IR Inten -- 2.7155 207.5031 10.5789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 0.24 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.34 -0.22 0.24 -0.02 0.01 -0.01 5 8 0.00 0.00 0.00 -0.28 0.00 -0.19 0.01 0.00 0.01 6 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 0.04 -0.02 0.00 7 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 0.04 0.02 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.04 0.00 11 6 0.01 -0.02 0.01 0.00 0.01 0.01 -0.02 0.04 0.00 12 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 13 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 14 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.10 -0.04 -0.10 15 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.10 0.04 -0.10 16 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.04 0.00 17 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 -0.01 -0.04 0.00 18 6 -0.03 0.05 -0.02 0.02 0.01 0.01 0.08 0.08 0.05 19 1 0.07 -0.25 0.41 -0.02 0.07 -0.12 -0.11 0.17 -0.42 20 1 0.44 -0.24 -0.08 -0.13 0.05 0.01 -0.48 0.12 0.03 21 6 0.03 0.05 0.02 0.02 0.00 0.01 0.08 -0.08 0.05 22 1 -0.43 -0.24 0.08 -0.18 -0.07 0.02 -0.48 -0.12 0.03 23 1 -0.07 -0.25 -0.41 -0.03 -0.10 -0.16 -0.11 -0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2497 1441.4008 1480.1014 Red. masses -- 2.1051 2.3166 5.6595 Frc consts -- 2.4597 2.8357 7.3048 IR Inten -- 1.5134 3.1193 98.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 7 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 11 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 12 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 13 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 15 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 16 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 17 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 18 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 19 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 20 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.04 21 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 22 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 23 1 -0.05 0.34 0.24 0.17 -0.30 0.19 -0.13 0.16 -0.09 49 50 51 A A A Frequencies -- 1545.0023 1672.5912 1695.4118 Red. masses -- 4.5393 9.5414 8.4345 Frc consts -- 6.3841 15.7269 14.2844 IR Inten -- 2.7980 13.5595 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 -0.01 3 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 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 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 7 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 11 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.14 -0.34 12 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 13 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 14 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.14 -0.08 15 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 16 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 17 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 18 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 19 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 20 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 21 6 -0.06 0.03 -0.06 0.02 0.01 0.01 0.07 -0.01 0.06 22 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 23 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3479 2175.7785 2985.5518 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1666 35.9181 5.7043 IR Inten -- 616.8040 199.8056 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 4 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 8 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 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 0.04 0.00 -0.05 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0704 3078.3789 3079.2688 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2907 6.3401 2.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 -0.04 0.00 0.05 0.02 -0.02 0.03 -0.02 0.03 -0.03 19 1 0.51 -0.20 -0.21 -0.34 0.12 0.17 0.36 -0.13 -0.17 20 1 0.00 0.14 -0.36 0.04 0.19 -0.55 -0.04 -0.18 0.53 21 6 -0.04 0.00 0.05 0.02 0.02 0.03 0.02 0.03 0.03 22 1 0.00 -0.14 -0.36 0.04 -0.19 -0.55 0.04 -0.19 -0.54 23 1 0.51 0.20 -0.21 -0.34 -0.12 0.17 -0.36 -0.13 0.18 58 59 60 A A A Frequencies -- 3164.4152 3165.3880 3179.5050 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3607 6.4200 IR Inten -- 49.6526 10.5718 45.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 11 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 12 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 13 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 14 1 0.09 0.64 -0.07 0.10 0.70 -0.07 0.02 0.16 -0.02 15 1 -0.10 0.71 0.07 0.09 -0.64 -0.07 -0.02 0.16 0.02 16 1 0.07 -0.09 0.12 -0.08 0.09 -0.13 -0.31 0.35 -0.51 17 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8761 3220.1361 3226.9471 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6016 6.6717 IR Inten -- 73.8915 52.8167 86.2305 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.02 0.27 0.41 0.50 0.27 0.42 0.50 7 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.41 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.798512103.226532772.54476 X 0.99984 0.00001 0.01763 Y -0.00001 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) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25784 0.85808 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.7 (Joules/Mol) 116.08884 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.76 163.43 239.39 270.54 (Kelvin) 319.12 347.35 489.68 564.42 643.91 708.36 790.84 839.09 864.09 975.29 1004.76 1053.68 1112.68 1151.50 1153.62 1265.66 1288.92 1401.39 1411.14 1414.18 1431.81 1523.28 1525.69 1541.49 1574.11 1582.00 1582.21 1676.86 1684.44 1700.67 1728.76 1732.46 1739.37 1784.71 1879.83 1921.75 2001.96 2002.04 2019.83 2026.15 2073.85 2129.53 2222.91 2406.48 2439.32 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.88 4554.28 4574.59 4589.51 4633.05 4642.85 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.504 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 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 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 0.678 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 0.340056D-68 -68.468450 -157.654431 Total V=0 0.421855D+17 16.625163 38.280852 Vib (Bot) 0.351650D-82 -82.453889 -189.857097 Vib (Bot) 1 0.330777D+01 0.519536 1.196275 Vib (Bot) 2 0.183232D+01 0.263001 0.605582 Vib (Bot) 3 0.180167D+01 0.255675 0.588714 Vib (Bot) 4 0.121263D+01 0.083727 0.192787 Vib (Bot) 5 0.106514D+01 0.027406 0.063104 Vib (Bot) 6 0.891136D+00 -0.050056 -0.115258 Vib (Bot) 7 0.811666D+00 -0.090623 -0.208667 Vib (Bot) 8 0.545454D+00 -0.263242 -0.606136 Vib (Bot) 9 0.456892D+00 -0.340186 -0.783307 Vib (Bot) 10 0.383940D+00 -0.415736 -0.957269 Vib (Bot) 11 0.336089D+00 -0.473546 -1.090381 Vib (Bot) 12 0.285601D+00 -0.544241 -1.253161 Vib (Bot) 13 0.260450D+00 -0.584276 -1.345345 Vib (Bot) 14 0.248481D+00 -0.604706 -1.392387 Vib (V=0) 0.436238D+03 2.639723 6.078187 Vib (V=0) 1 0.384535D+01 0.584936 1.346864 Vib (V=0) 2 0.239931D+01 0.380087 0.875182 Vib (V=0) 3 0.236976D+01 0.374705 0.862790 Vib (V=0) 4 0.181166D+01 0.258077 0.594245 Vib (V=0) 5 0.167666D+01 0.224444 0.516801 Vib (V=0) 6 0.152182D+01 0.182364 0.419909 Vib (V=0) 7 0.145331D+01 0.162358 0.373844 Vib (V=0) 8 0.123995D+01 0.093403 0.215068 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113040D+01 0.053234 0.122576 Vib (V=0) 11 0.110246D+01 0.042362 0.097542 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015124 13.850335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001223 -0.000001858 0.000006677 2 6 0.000013124 -0.000007148 -0.000011697 3 6 -0.000013022 0.000021673 -0.000014843 4 6 0.000001419 -0.000000538 0.000002861 5 8 0.000000940 -0.000001480 -0.000003257 6 1 0.000003502 0.000002394 -0.000004226 7 1 0.000005461 -0.000005973 -0.000000298 8 8 -0.000001492 0.000002169 0.000000647 9 8 -0.000001061 -0.000002644 -0.000001563 10 6 0.000018040 -0.000029014 0.000058096 11 6 -0.000031218 -0.000034804 -0.000051200 12 6 -0.000000069 -0.000014492 0.000054772 13 6 -0.000010164 0.000067386 -0.000035490 14 1 0.000003958 -0.000002593 -0.000007274 15 1 0.000004002 0.000008150 0.000000782 16 1 0.000001669 0.000001142 0.000001282 17 1 -0.000000571 0.000001695 0.000000883 18 6 0.000001734 -0.000002605 -0.000001836 19 1 -0.000000142 -0.000001286 0.000000637 20 1 -0.000000786 0.000001728 0.000000437 21 6 0.000003246 -0.000001526 0.000004236 22 1 -0.000001447 0.000000448 -0.000000341 23 1 0.000001655 -0.000000824 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067386 RMS 0.000017068 1\1\GINC-CX1-7-36-1\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\11-Nov-2011\0\\ # opt=(calcall,ts,modredundant,noeigen) am1 geom=connectivity\\Title C ard Required\\0,1\C,1.46705877,-1.13958812,-0.24325858\C,0.2772717,-0. 70428531,-1.02602338\C,0.27728233,0.7041906,-1.02614252\C,1.46694591,1 .13964338,-0.24327435\O,2.15493859,0.00006644,0.21846586\H,-0.14241018 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EDISON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 11 10:22:24 2011.