Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64998/Gau-26784.inp -scrdir=/home/scan-user-1/run/64998/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851932.cx1b/rwf --------------------------------- # freq b3lyp/6-31g(d) opt=noeigen --------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- MS_EXO_TS_UNFROZEN_DFT_FREQ --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.33268 -0.702 -0.70143 C 1.40965 -1.36732 0.09958 C 1.4111 1.36716 0.10036 C 2.33327 0.70142 -0.7011 C 1.03453 -0.77941 1.44403 H 0.07973 -1.18326 1.79195 H 1.78312 -1.14111 2.16112 C 1.03494 0.77897 1.44432 H 0.08017 1.18322 1.79189 H 1.78333 1.14001 2.16198 H 1.2851 2.44226 -0.00381 H 1.28341 -2.4424 -0.00461 C -0.41386 0.69896 -1.11339 C -0.41373 -0.69897 -1.11309 C -1.48613 1.13882 -0.19406 C -1.48641 -1.13838 -0.19372 O -2.03595 0.00029 0.40772 O -1.87667 2.24295 0.07711 O -1.87714 -2.24242 0.0775 H -0.12646 1.33964 -1.9341 H -0.12707 -1.33974 -1.93404 H 2.86977 -1.24013 -1.47927 H 2.87077 1.23941 -1.47876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 estimate D2E/DX2 ! ! R2 R(1,4) 1.4034 estimate D2E/DX2 ! ! R3 R(1,14) 2.7771 estimate D2E/DX2 ! ! R4 R(1,21) 2.8243 estimate D2E/DX2 ! ! R5 R(1,22) 1.0877 estimate D2E/DX2 ! ! R6 R(2,5) 1.5146 estimate D2E/DX2 ! ! R7 R(2,12) 1.0875 estimate D2E/DX2 ! ! R8 R(2,14) 2.2895 estimate D2E/DX2 ! ! R9 R(2,16) 2.9199 estimate D2E/DX2 ! ! R10 R(2,21) 2.5491 estimate D2E/DX2 ! ! R11 R(3,4) 1.3914 estimate D2E/DX2 ! ! R12 R(3,8) 1.5145 estimate D2E/DX2 ! ! R13 R(3,11) 1.0875 estimate D2E/DX2 ! ! R14 R(3,13) 2.2913 estimate D2E/DX2 ! ! R15 R(3,15) 2.9211 estimate D2E/DX2 ! ! R16 R(3,20) 2.5503 estimate D2E/DX2 ! ! R17 R(4,13) 2.7779 estimate D2E/DX2 ! ! R18 R(4,20) 2.8245 estimate D2E/DX2 ! ! R19 R(4,23) 1.0877 estimate D2E/DX2 ! ! R20 R(5,6) 1.0935 estimate D2E/DX2 ! ! R21 R(5,7) 1.0979 estimate D2E/DX2 ! ! R22 R(5,8) 1.5584 estimate D2E/DX2 ! ! R23 R(5,14) 2.9399 estimate D2E/DX2 ! ! R24 R(6,16) 2.5294 estimate D2E/DX2 ! ! R25 R(6,17) 2.7916 estimate D2E/DX2 ! ! R26 R(6,19) 2.809 estimate D2E/DX2 ! ! R27 R(8,9) 1.0935 estimate D2E/DX2 ! ! R28 R(8,10) 1.0979 estimate D2E/DX2 ! ! R29 R(8,13) 2.9406 estimate D2E/DX2 ! ! R30 R(9,15) 2.5297 estimate D2E/DX2 ! ! R31 R(9,17) 2.7916 estimate D2E/DX2 ! ! R32 R(9,18) 2.8094 estimate D2E/DX2 ! ! R33 R(11,13) 2.6752 estimate D2E/DX2 ! ! R34 R(12,14) 2.6737 estimate D2E/DX2 ! ! R35 R(13,14) 1.3979 estimate D2E/DX2 ! ! R36 R(13,15) 1.4793 estimate D2E/DX2 ! ! R37 R(13,20) 1.0801 estimate D2E/DX2 ! ! R38 R(14,16) 1.4795 estimate D2E/DX2 ! ! R39 R(14,21) 1.0801 estimate D2E/DX2 ! ! R40 R(15,17) 1.4002 estimate D2E/DX2 ! ! R41 R(15,18) 1.2021 estimate D2E/DX2 ! ! R42 R(16,17) 1.4001 estimate D2E/DX2 ! ! R43 R(16,19) 1.2021 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.573 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.1762 estimate D2E/DX2 ! ! A3 A(4,1,14) 89.963 estimate D2E/DX2 ! ! A4 A(4,1,21) 103.0775 estimate D2E/DX2 ! ! A5 A(4,1,22) 119.6495 estimate D2E/DX2 ! ! A6 A(14,1,22) 112.5112 estimate D2E/DX2 ! ! A7 A(21,1,22) 90.3572 estimate D2E/DX2 ! ! A8 A(1,2,5) 119.3199 estimate D2E/DX2 ! ! A9 A(1,2,12) 119.6397 estimate D2E/DX2 ! ! A10 A(1,2,16) 124.237 estimate D2E/DX2 ! ! A11 A(5,2,12) 116.1067 estimate D2E/DX2 ! ! A12 A(5,2,16) 79.2266 estimate D2E/DX2 ! ! A13 A(5,2,21) 123.6875 estimate D2E/DX2 ! ! A14 A(12,2,16) 87.2916 estimate D2E/DX2 ! ! A15 A(12,2,21) 82.1998 estimate D2E/DX2 ! ! A16 A(16,2,21) 47.2406 estimate D2E/DX2 ! ! A17 A(4,3,8) 119.3369 estimate D2E/DX2 ! ! A18 A(4,3,11) 119.6465 estimate D2E/DX2 ! ! A19 A(4,3,15) 124.1872 estimate D2E/DX2 ! ! A20 A(8,3,11) 116.116 estimate D2E/DX2 ! ! A21 A(8,3,15) 79.2071 estimate D2E/DX2 ! ! A22 A(8,3,20) 123.6408 estimate D2E/DX2 ! ! A23 A(11,3,15) 87.2897 estimate D2E/DX2 ! ! A24 A(11,3,20) 82.2067 estimate D2E/DX2 ! ! A25 A(15,3,20) 47.217 estimate D2E/DX2 ! ! A26 A(1,4,3) 118.5763 estimate D2E/DX2 ! ! A27 A(1,4,13) 89.9237 estimate D2E/DX2 ! ! A28 A(1,4,20) 103.0318 estimate D2E/DX2 ! ! A29 A(1,4,23) 119.6465 estimate D2E/DX2 ! ! A30 A(3,4,23) 120.1783 estimate D2E/DX2 ! ! A31 A(13,4,23) 112.5209 estimate D2E/DX2 ! ! A32 A(20,4,23) 90.3714 estimate D2E/DX2 ! ! A33 A(2,5,6) 110.8138 estimate D2E/DX2 ! ! A34 A(2,5,7) 106.4406 estimate D2E/DX2 ! ! A35 A(2,5,8) 112.8472 estimate D2E/DX2 ! ! A36 A(6,5,7) 105.4179 estimate D2E/DX2 ! ! A37 A(6,5,8) 111.6837 estimate D2E/DX2 ! ! A38 A(6,5,14) 81.7621 estimate D2E/DX2 ! ! A39 A(7,5,8) 109.2165 estimate D2E/DX2 ! ! A40 A(7,5,14) 155.9235 estimate D2E/DX2 ! ! A41 A(8,5,14) 88.449 estimate D2E/DX2 ! ! A42 A(5,6,16) 106.5172 estimate D2E/DX2 ! ! A43 A(5,6,17) 110.3279 estimate D2E/DX2 ! ! A44 A(5,6,19) 123.5957 estimate D2E/DX2 ! ! A45 A(17,6,19) 47.875 estimate D2E/DX2 ! ! A46 A(3,8,5) 112.8471 estimate D2E/DX2 ! ! A47 A(3,8,9) 110.8139 estimate D2E/DX2 ! ! A48 A(3,8,10) 106.4414 estimate D2E/DX2 ! ! A49 A(5,8,9) 111.6848 estimate D2E/DX2 ! ! A50 A(5,8,10) 109.2161 estimate D2E/DX2 ! ! A51 A(5,8,13) 88.4241 estimate D2E/DX2 ! ! A52 A(9,8,10) 105.4163 estimate D2E/DX2 ! ! A53 A(9,8,13) 81.7405 estimate D2E/DX2 ! ! A54 A(10,8,13) 155.9658 estimate D2E/DX2 ! ! A55 A(8,9,15) 106.5345 estimate D2E/DX2 ! ! A56 A(8,9,17) 110.3405 estimate D2E/DX2 ! ! A57 A(8,9,18) 123.6138 estimate D2E/DX2 ! ! A58 A(17,9,18) 47.872 estimate D2E/DX2 ! ! A59 A(3,13,14) 106.944 estimate D2E/DX2 ! ! A60 A(4,13,8) 51.9505 estimate D2E/DX2 ! ! A61 A(4,13,11) 46.3557 estimate D2E/DX2 ! ! A62 A(4,13,14) 90.0437 estimate D2E/DX2 ! ! A63 A(4,13,15) 128.6317 estimate D2E/DX2 ! ! A64 A(8,13,11) 46.2607 estimate D2E/DX2 ! ! A65 A(8,13,14) 91.546 estimate D2E/DX2 ! ! A66 A(8,13,15) 78.9595 estimate D2E/DX2 ! ! A67 A(8,13,20) 120.9083 estimate D2E/DX2 ! ! A68 A(11,13,14) 130.655 estimate D2E/DX2 ! ! A69 A(11,13,15) 90.5051 estimate D2E/DX2 ! ! A70 A(11,13,20) 76.0923 estimate D2E/DX2 ! ! A71 A(14,13,15) 107.2937 estimate D2E/DX2 ! ! A72 A(14,13,20) 126.391 estimate D2E/DX2 ! ! A73 A(15,13,20) 119.2558 estimate D2E/DX2 ! ! A74 A(1,14,5) 51.9642 estimate D2E/DX2 ! ! A75 A(1,14,12) 46.3767 estimate D2E/DX2 ! ! A76 A(1,14,13) 90.0696 estimate D2E/DX2 ! ! A77 A(1,14,16) 128.6507 estimate D2E/DX2 ! ! A78 A(2,14,13) 106.9837 estimate D2E/DX2 ! ! A79 A(5,14,12) 46.2782 estimate D2E/DX2 ! ! A80 A(5,14,13) 91.581 estimate D2E/DX2 ! ! A81 A(5,14,16) 78.9619 estimate D2E/DX2 ! ! A82 A(5,14,21) 120.9382 estimate D2E/DX2 ! ! A83 A(12,14,13) 130.709 estimate D2E/DX2 ! ! A84 A(12,14,16) 90.5112 estimate D2E/DX2 ! ! A85 A(12,14,21) 76.1029 estimate D2E/DX2 ! ! A86 A(13,14,16) 107.2809 estimate D2E/DX2 ! ! A87 A(13,14,21) 126.3765 estimate D2E/DX2 ! ! A88 A(16,14,21) 119.2433 estimate D2E/DX2 ! ! A89 A(3,15,9) 46.0037 estimate D2E/DX2 ! ! A90 A(3,15,17) 114.1858 estimate D2E/DX2 ! ! A91 A(3,15,18) 103.1608 estimate D2E/DX2 ! ! A92 A(9,15,13) 92.5389 estimate D2E/DX2 ! ! A93 A(13,15,17) 108.0553 estimate D2E/DX2 ! ! A94 A(13,15,18) 130.4472 estimate D2E/DX2 ! ! A95 A(17,15,18) 121.4862 estimate D2E/DX2 ! ! A96 A(2,16,6) 46.0218 estimate D2E/DX2 ! ! A97 A(2,16,17) 114.1997 estimate D2E/DX2 ! ! A98 A(2,16,19) 103.1621 estimate D2E/DX2 ! ! A99 A(6,16,14) 92.5321 estimate D2E/DX2 ! ! A100 A(14,16,17) 108.0574 estimate D2E/DX2 ! ! A101 A(14,16,19) 130.437 estimate D2E/DX2 ! ! A102 A(17,16,19) 121.4942 estimate D2E/DX2 ! ! A103 A(6,17,9) 50.1564 estimate D2E/DX2 ! ! A104 A(6,17,15) 105.0843 estimate D2E/DX2 ! ! A105 A(9,17,16) 105.0751 estimate D2E/DX2 ! ! A106 A(15,17,16) 108.8161 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -35.6152 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 170.1951 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 61.4436 estimate D2E/DX2 ! ! D4 D(22,1,2,5) 158.8573 estimate D2E/DX2 ! ! D5 D(22,1,2,12) 4.6676 estimate D2E/DX2 ! ! D6 D(22,1,2,16) -104.0839 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0146 estimate D2E/DX2 ! ! D8 D(2,1,4,13) -49.5006 estimate D2E/DX2 ! ! D9 D(2,1,4,20) -67.5891 estimate D2E/DX2 ! ! D10 D(2,1,4,23) -165.6016 estimate D2E/DX2 ! ! D11 D(14,1,4,3) 49.5049 estimate D2E/DX2 ! ! D12 D(14,1,4,13) -0.0104 estimate D2E/DX2 ! ! D13 D(14,1,4,20) -18.0989 estimate D2E/DX2 ! ! D14 D(14,1,4,23) -116.1113 estimate D2E/DX2 ! ! D15 D(21,1,4,3) 67.5959 estimate D2E/DX2 ! ! D16 D(21,1,4,13) 18.0806 estimate D2E/DX2 ! ! D17 D(21,1,4,20) -0.0079 estimate D2E/DX2 ! ! D18 D(21,1,4,23) -98.0203 estimate D2E/DX2 ! ! D19 D(22,1,4,3) 165.6201 estimate D2E/DX2 ! ! D20 D(22,1,4,13) 116.1049 estimate D2E/DX2 ! ! D21 D(22,1,4,20) 98.0164 estimate D2E/DX2 ! ! D22 D(22,1,4,23) 0.0039 estimate D2E/DX2 ! ! D23 D(4,1,14,5) -91.9323 estimate D2E/DX2 ! ! D24 D(4,1,14,12) -154.1151 estimate D2E/DX2 ! ! D25 D(4,1,14,13) 0.0206 estimate D2E/DX2 ! ! D26 D(4,1,14,16) -112.3963 estimate D2E/DX2 ! ! D27 D(22,1,14,5) 145.7083 estimate D2E/DX2 ! ! D28 D(22,1,14,12) 83.5255 estimate D2E/DX2 ! ! D29 D(22,1,14,13) -122.3388 estimate D2E/DX2 ! ! D30 D(22,1,14,16) 125.2444 estimate D2E/DX2 ! ! D31 D(1,2,5,6) 159.8103 estimate D2E/DX2 ! ! D32 D(1,2,5,7) -86.0654 estimate D2E/DX2 ! ! D33 D(1,2,5,8) 33.7174 estimate D2E/DX2 ! ! D34 D(12,2,5,6) -45.1138 estimate D2E/DX2 ! ! D35 D(12,2,5,7) 69.0104 estimate D2E/DX2 ! ! D36 D(12,2,5,8) -171.2067 estimate D2E/DX2 ! ! D37 D(16,2,5,6) 36.4441 estimate D2E/DX2 ! ! D38 D(16,2,5,7) 150.5684 estimate D2E/DX2 ! ! D39 D(16,2,5,8) -89.6488 estimate D2E/DX2 ! ! D40 D(21,2,5,6) 53.2247 estimate D2E/DX2 ! ! D41 D(21,2,5,7) 167.3489 estimate D2E/DX2 ! ! D42 D(21,2,5,8) -72.8682 estimate D2E/DX2 ! ! D43 D(1,2,16,6) -137.7464 estimate D2E/DX2 ! ! D44 D(1,2,16,17) -81.4708 estimate D2E/DX2 ! ! D45 D(1,2,16,19) 144.638 estimate D2E/DX2 ! ! D46 D(5,2,16,6) -19.4874 estimate D2E/DX2 ! ! D47 D(5,2,16,17) 36.7883 estimate D2E/DX2 ! ! D48 D(5,2,16,19) -97.1029 estimate D2E/DX2 ! ! D49 D(12,2,16,6) 97.7347 estimate D2E/DX2 ! ! D50 D(12,2,16,17) 154.0104 estimate D2E/DX2 ! ! D51 D(12,2,16,19) 20.1192 estimate D2E/DX2 ! ! D52 D(21,2,16,6) 179.6109 estimate D2E/DX2 ! ! D53 D(21,2,16,17) -124.1135 estimate D2E/DX2 ! ! D54 D(21,2,16,19) 101.9953 estimate D2E/DX2 ! ! D55 D(14,2,21,1) 109.662 estimate D2E/DX2 ! ! D56 D(8,3,4,1) 35.5804 estimate D2E/DX2 ! ! D57 D(8,3,4,23) -158.8821 estimate D2E/DX2 ! ! D58 D(11,3,4,1) -170.1457 estimate D2E/DX2 ! ! D59 D(11,3,4,23) -4.6082 estimate D2E/DX2 ! ! D60 D(15,3,4,1) -61.4322 estimate D2E/DX2 ! ! D61 D(15,3,4,23) 104.1054 estimate D2E/DX2 ! ! D62 D(4,3,8,5) -33.6641 estimate D2E/DX2 ! ! D63 D(4,3,8,9) -159.7584 estimate D2E/DX2 ! ! D64 D(4,3,8,10) 86.1188 estimate D2E/DX2 ! ! D65 D(11,3,8,5) 171.1794 estimate D2E/DX2 ! ! D66 D(11,3,8,9) 45.0851 estimate D2E/DX2 ! ! D67 D(11,3,8,10) -69.0377 estimate D2E/DX2 ! ! D68 D(15,3,8,5) 89.6364 estimate D2E/DX2 ! ! D69 D(15,3,8,9) -36.458 estimate D2E/DX2 ! ! D70 D(15,3,8,10) -150.5808 estimate D2E/DX2 ! ! D71 D(20,3,8,5) 72.8524 estimate D2E/DX2 ! ! D72 D(20,3,8,9) -53.2419 estimate D2E/DX2 ! ! D73 D(20,3,8,10) -167.3647 estimate D2E/DX2 ! ! D74 D(4,3,15,9) 137.7573 estimate D2E/DX2 ! ! D75 D(4,3,15,17) 81.5063 estimate D2E/DX2 ! ! D76 D(4,3,15,18) -144.6248 estimate D2E/DX2 ! ! D77 D(8,3,15,9) 19.498 estimate D2E/DX2 ! ! D78 D(8,3,15,17) -36.753 estimate D2E/DX2 ! ! D79 D(8,3,15,18) 97.1159 estimate D2E/DX2 ! ! D80 D(11,3,15,9) -97.7371 estimate D2E/DX2 ! ! D81 D(11,3,15,17) -153.9881 estimate D2E/DX2 ! ! D82 D(11,3,15,18) -20.1192 estimate D2E/DX2 ! ! D83 D(20,3,15,9) -179.6225 estimate D2E/DX2 ! ! D84 D(20,3,15,17) 124.1266 estimate D2E/DX2 ! ! D85 D(20,3,15,18) -102.0046 estimate D2E/DX2 ! ! D86 D(1,4,13,8) 91.9497 estimate D2E/DX2 ! ! D87 D(1,4,13,11) 154.1246 estimate D2E/DX2 ! ! D88 D(1,4,13,14) 0.0206 estimate D2E/DX2 ! ! D89 D(1,4,13,15) 112.4256 estimate D2E/DX2 ! ! D90 D(23,4,13,8) -145.711 estimate D2E/DX2 ! ! D91 D(23,4,13,11) -83.5361 estimate D2E/DX2 ! ! D92 D(23,4,13,14) 122.3599 estimate D2E/DX2 ! ! D93 D(23,4,13,15) -125.2351 estimate D2E/DX2 ! ! D94 D(13,4,20,3) 60.4702 estimate D2E/DX2 ! ! D95 D(2,5,6,16) -44.6405 estimate D2E/DX2 ! ! D96 D(2,5,6,17) -76.0492 estimate D2E/DX2 ! ! D97 D(2,5,6,19) -23.8301 estimate D2E/DX2 ! ! D98 D(7,5,6,16) -159.4069 estimate D2E/DX2 ! ! D99 D(7,5,6,17) 169.1845 estimate D2E/DX2 ! ! D100 D(7,5,6,19) -138.5965 estimate D2E/DX2 ! ! D101 D(8,5,6,16) 82.0981 estimate D2E/DX2 ! ! D102 D(8,5,6,17) 50.6895 estimate D2E/DX2 ! ! D103 D(8,5,6,19) 102.9085 estimate D2E/DX2 ! ! D104 D(14,5,6,16) -2.911 estimate D2E/DX2 ! ! D105 D(14,5,6,17) -34.3196 estimate D2E/DX2 ! ! D106 D(14,5,6,19) 17.8994 estimate D2E/DX2 ! ! D107 D(2,5,8,3) -0.0314 estimate D2E/DX2 ! ! D108 D(2,5,8,9) 125.5944 estimate D2E/DX2 ! ! D109 D(2,5,8,10) -118.2026 estimate D2E/DX2 ! ! D110 D(2,5,8,13) 45.1262 estimate D2E/DX2 ! ! D111 D(6,5,8,3) -125.6563 estimate D2E/DX2 ! ! D112 D(6,5,8,9) -0.0305 estimate D2E/DX2 ! ! D113 D(6,5,8,10) 116.1725 estimate D2E/DX2 ! ! D114 D(6,5,8,13) -80.4986 estimate D2E/DX2 ! ! D115 D(7,5,8,3) 118.139 estimate D2E/DX2 ! ! D116 D(7,5,8,9) -116.2352 estimate D2E/DX2 ! ! D117 D(7,5,8,10) -0.0321 estimate D2E/DX2 ! ! D118 D(7,5,8,13) 163.2967 estimate D2E/DX2 ! ! D119 D(14,5,8,3) -45.1545 estimate D2E/DX2 ! ! D120 D(14,5,8,9) 80.4713 estimate D2E/DX2 ! ! D121 D(14,5,8,10) -163.3257 estimate D2E/DX2 ! ! D122 D(14,5,8,13) 0.0031 estimate D2E/DX2 ! ! D123 D(6,5,14,1) -158.9831 estimate D2E/DX2 ! ! D124 D(6,5,14,12) -96.6214 estimate D2E/DX2 ! ! D125 D(6,5,14,13) 112.1656 estimate D2E/DX2 ! ! D126 D(6,5,14,16) 4.8649 estimate D2E/DX2 ! ! D127 D(6,5,14,21) -112.7395 estimate D2E/DX2 ! ! D128 D(7,5,14,1) -49.443 estimate D2E/DX2 ! ! D129 D(7,5,14,12) 12.9187 estimate D2E/DX2 ! ! D130 D(7,5,14,13) -138.2943 estimate D2E/DX2 ! ! D131 D(7,5,14,16) 114.405 estimate D2E/DX2 ! ! D132 D(7,5,14,21) -3.1994 estimate D2E/DX2 ! ! D133 D(8,5,14,1) 88.8447 estimate D2E/DX2 ! ! D134 D(8,5,14,12) 151.2064 estimate D2E/DX2 ! ! D135 D(8,5,14,13) -0.0066 estimate D2E/DX2 ! ! D136 D(8,5,14,16) -107.3073 estimate D2E/DX2 ! ! D137 D(8,5,14,21) 135.0882 estimate D2E/DX2 ! ! D138 D(5,6,16,2) 28.2578 estimate D2E/DX2 ! ! D139 D(5,6,16,14) 5.7372 estimate D2E/DX2 ! ! D140 D(5,6,17,9) -52.5269 estimate D2E/DX2 ! ! D141 D(5,6,17,15) -16.0138 estimate D2E/DX2 ! ! D142 D(19,6,17,9) -169.9502 estimate D2E/DX2 ! ! D143 D(19,6,17,15) -133.4371 estimate D2E/DX2 ! ! D144 D(3,8,9,15) 44.6774 estimate D2E/DX2 ! ! D145 D(3,8,9,17) 76.0918 estimate D2E/DX2 ! ! D146 D(3,8,9,18) 23.8703 estimate D2E/DX2 ! ! D147 D(5,8,9,15) -82.062 estimate D2E/DX2 ! ! D148 D(5,8,9,17) -50.6476 estimate D2E/DX2 ! ! D149 D(5,8,9,18) -102.8691 estimate D2E/DX2 ! ! D150 D(10,8,9,15) 159.4439 estimate D2E/DX2 ! ! D151 D(10,8,9,17) -169.1417 estimate D2E/DX2 ! ! D152 D(10,8,9,18) 138.6368 estimate D2E/DX2 ! ! D153 D(13,8,9,15) 2.9107 estimate D2E/DX2 ! ! D154 D(13,8,9,17) 34.3252 estimate D2E/DX2 ! ! D155 D(13,8,9,18) -17.8963 estimate D2E/DX2 ! ! D156 D(5,8,13,4) -88.8517 estimate D2E/DX2 ! ! D157 D(5,8,13,11) -151.1991 estimate D2E/DX2 ! ! D158 D(5,8,13,14) -0.0066 estimate D2E/DX2 ! ! D159 D(5,8,13,15) 107.3141 estimate D2E/DX2 ! ! D160 D(5,8,13,20) -135.0709 estimate D2E/DX2 ! ! D161 D(9,8,13,4) 158.9689 estimate D2E/DX2 ! ! D162 D(9,8,13,11) 96.6215 estimate D2E/DX2 ! ! D163 D(9,8,13,14) -112.186 estimate D2E/DX2 ! ! D164 D(9,8,13,15) -4.8653 estimate D2E/DX2 ! ! D165 D(9,8,13,20) 112.7496 estimate D2E/DX2 ! ! D166 D(10,8,13,4) 49.4563 estimate D2E/DX2 ! ! D167 D(10,8,13,11) -12.8912 estimate D2E/DX2 ! ! D168 D(10,8,13,14) 138.3013 estimate D2E/DX2 ! ! D169 D(10,8,13,15) -114.378 estimate D2E/DX2 ! ! D170 D(10,8,13,20) 3.237 estimate D2E/DX2 ! ! D171 D(8,9,15,3) -28.273 estimate D2E/DX2 ! ! D172 D(8,9,15,13) -5.7388 estimate D2E/DX2 ! ! D173 D(8,9,17,6) 52.5128 estimate D2E/DX2 ! ! D174 D(8,9,17,16) 16.0051 estimate D2E/DX2 ! ! D175 D(18,9,17,6) 169.9503 estimate D2E/DX2 ! ! D176 D(18,9,17,16) 133.4426 estimate D2E/DX2 ! ! D177 D(3,13,14,1) -25.1046 estimate D2E/DX2 ! ! D178 D(3,13,14,2) -0.0049 estimate D2E/DX2 ! ! D179 D(3,13,14,5) 26.845 estimate D2E/DX2 ! ! D180 D(3,13,14,12) -0.4849 estimate D2E/DX2 ! ! D181 D(3,13,14,16) 105.7753 estimate D2E/DX2 ! ! D182 D(3,13,14,21) -104.3875 estimate D2E/DX2 ! ! D183 D(4,13,14,1) -0.0104 estimate D2E/DX2 ! ! D184 D(4,13,14,2) 25.0893 estimate D2E/DX2 ! ! D185 D(4,13,14,5) 51.9392 estimate D2E/DX2 ! ! D186 D(4,13,14,12) 24.6093 estimate D2E/DX2 ! ! D187 D(4,13,14,16) 130.8695 estimate D2E/DX2 ! ! D188 D(4,13,14,21) -79.2933 estimate D2E/DX2 ! ! D189 D(8,13,14,1) -51.9461 estimate D2E/DX2 ! ! D190 D(8,13,14,2) -26.8464 estimate D2E/DX2 ! ! D191 D(8,13,14,5) 0.0035 estimate D2E/DX2 ! ! D192 D(8,13,14,12) -27.3264 estimate D2E/DX2 ! ! D193 D(8,13,14,16) 78.9338 estimate D2E/DX2 ! ! D194 D(8,13,14,21) -131.229 estimate D2E/DX2 ! ! D195 D(11,13,14,1) -24.6296 estimate D2E/DX2 ! ! D196 D(11,13,14,2) 0.4701 estimate D2E/DX2 ! ! D197 D(11,13,14,5) 27.32 estimate D2E/DX2 ! ! D198 D(11,13,14,12) -0.0099 estimate D2E/DX2 ! ! D199 D(11,13,14,16) 106.2503 estimate D2E/DX2 ! ! D200 D(11,13,14,21) -103.9125 estimate D2E/DX2 ! ! D201 D(15,13,14,1) -130.8625 estimate D2E/DX2 ! ! D202 D(15,13,14,2) -105.7628 estimate D2E/DX2 ! ! D203 D(15,13,14,5) -78.913 estimate D2E/DX2 ! ! D204 D(15,13,14,12) -106.2428 estimate D2E/DX2 ! ! D205 D(15,13,14,16) 0.0173 estimate D2E/DX2 ! ! D206 D(15,13,14,21) 149.8546 estimate D2E/DX2 ! ! D207 D(20,13,14,1) 79.2187 estimate D2E/DX2 ! ! D208 D(20,13,14,2) 104.3185 estimate D2E/DX2 ! ! D209 D(20,13,14,5) 131.1683 estimate D2E/DX2 ! ! D210 D(20,13,14,12) 103.8385 estimate D2E/DX2 ! ! D211 D(20,13,14,16) -149.9014 estimate D2E/DX2 ! ! D212 D(20,13,14,21) -0.0642 estimate D2E/DX2 ! ! D213 D(4,13,15,9) -14.2185 estimate D2E/DX2 ! ! D214 D(4,13,15,17) -100.2178 estimate D2E/DX2 ! ! D215 D(4,13,15,18) 78.5473 estimate D2E/DX2 ! ! D216 D(8,13,15,9) 2.0814 estimate D2E/DX2 ! ! D217 D(8,13,15,17) -83.918 estimate D2E/DX2 ! ! D218 D(8,13,15,18) 94.8472 estimate D2E/DX2 ! ! D219 D(11,13,15,9) -42.9951 estimate D2E/DX2 ! ! D220 D(11,13,15,17) -128.9944 estimate D2E/DX2 ! ! D221 D(11,13,15,18) 49.7707 estimate D2E/DX2 ! ! D222 D(14,13,15,9) 90.25 estimate D2E/DX2 ! ! D223 D(14,13,15,17) 4.2507 estimate D2E/DX2 ! ! D224 D(14,13,15,18) -176.9842 estimate D2E/DX2 ! ! D225 D(20,13,15,9) -117.2967 estimate D2E/DX2 ! ! D226 D(20,13,15,17) 156.7039 estimate D2E/DX2 ! ! D227 D(20,13,15,18) -24.5309 estimate D2E/DX2 ! ! D228 D(1,14,16,6) 14.212 estimate D2E/DX2 ! ! D229 D(1,14,16,17) 100.2227 estimate D2E/DX2 ! ! D230 D(1,14,16,19) -78.5388 estimate D2E/DX2 ! ! D231 D(5,14,16,6) -2.0815 estimate D2E/DX2 ! ! D232 D(5,14,16,17) 83.9292 estimate D2E/DX2 ! ! D233 D(5,14,16,19) -94.8323 estimate D2E/DX2 ! ! D234 D(12,14,16,6) 43.0119 estimate D2E/DX2 ! ! D235 D(12,14,16,17) 129.0226 estimate D2E/DX2 ! ! D236 D(12,14,16,19) -49.7389 estimate D2E/DX2 ! ! D237 D(13,14,16,6) -90.2908 estimate D2E/DX2 ! ! D238 D(13,14,16,17) -4.2801 estimate D2E/DX2 ! ! D239 D(13,14,16,19) 176.9584 estimate D2E/DX2 ! ! D240 D(21,14,16,6) 117.3312 estimate D2E/DX2 ! ! D241 D(21,14,16,17) -156.6581 estimate D2E/DX2 ! ! D242 D(21,14,16,19) 24.5804 estimate D2E/DX2 ! ! D243 D(3,15,17,6) 6.4926 estimate D2E/DX2 ! ! D244 D(3,15,17,16) -61.3072 estimate D2E/DX2 ! ! D245 D(13,15,17,6) 60.7965 estimate D2E/DX2 ! ! D246 D(13,15,17,16) -7.0033 estimate D2E/DX2 ! ! D247 D(18,15,17,6) -118.1015 estimate D2E/DX2 ! ! D248 D(18,15,17,16) 174.0987 estimate D2E/DX2 ! ! D249 D(2,16,17,9) -6.5188 estimate D2E/DX2 ! ! D250 D(2,16,17,15) 61.29 estimate D2E/DX2 ! ! D251 D(14,16,17,9) -60.7947 estimate D2E/DX2 ! ! D252 D(14,16,17,15) 7.014 estimate D2E/DX2 ! ! D253 D(19,16,17,9) 118.0998 estimate D2E/DX2 ! ! D254 D(19,16,17,15) -174.0914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.402838 2.734485 0.000000 4 C 1.403427 2.402887 1.391384 0.000000 5 C 2.508817 1.514563 2.560277 2.912245 0.000000 6 H 3.394749 2.160252 3.337463 3.853020 1.093519 7 H 2.947708 2.107270 3.267500 3.448173 1.097922 8 C 2.912326 2.560335 1.514494 2.508885 1.558381 9 H 3.852853 3.337167 2.160200 3.394638 2.209913 10 H 3.448747 3.267999 2.107233 2.948221 2.181814 11 H 3.386807 3.813016 1.087452 2.148341 3.540925 12 H 2.148376 1.087469 3.813149 3.386879 2.219466 13 C 3.110612 3.010984 2.291317 2.777893 3.289955 14 C 2.777094 2.289540 3.011871 3.110760 2.939865 15 C 4.269587 3.840900 2.921087 3.877655 3.566040 16 C 3.877323 2.919865 3.841843 4.269921 3.027576 17 O 4.561619 3.719878 3.720880 4.561924 3.333124 18 O 5.195912 4.882057 3.402494 4.550330 4.413413 19 O 4.549967 3.401365 4.882837 5.196148 3.533499 20 H 3.425662 3.717947 2.550267 2.824509 4.153313 21 H 2.824251 2.549092 3.719141 3.426324 3.615882 22 H 1.087699 2.154277 3.379487 2.159398 3.482250 23 H 2.159368 3.379508 2.154206 1.087701 3.998764 6 7 8 9 10 6 H 0.000000 7 H 1.743443 0.000000 8 C 2.209892 2.181808 0.000000 9 H 2.366477 2.904974 1.093528 0.000000 10 H 2.904606 2.281116 1.097937 1.743443 0.000000 11 H 4.221615 4.216094 2.219499 2.502312 2.575796 12 H 2.502379 2.575545 3.540957 4.221409 4.216356 13 C 3.496770 4.351435 2.940630 2.986504 3.968652 14 C 2.986192 3.967632 3.289885 3.496499 4.351439 15 C 3.433393 4.629570 3.028131 2.529675 4.029925 16 C 2.529370 4.029280 3.566038 3.433167 4.629424 17 O 2.791593 4.354595 3.333357 2.791634 4.354688 18 O 4.301988 5.402688 3.534120 2.809403 4.354173 19 O 2.809005 4.353372 4.413300 4.301764 5.402305 20 H 4.504552 5.154747 3.616204 3.734991 4.523828 21 H 3.735004 4.523115 4.153612 4.504527 5.155200 22 H 4.299823 3.800401 3.998845 4.935076 4.483757 23 H 4.935260 4.483143 3.482340 4.299741 3.800972 11 12 13 14 15 11 H 0.000000 12 H 4.884659 0.000000 13 C 2.675202 3.738756 0.000000 14 C 3.739500 2.673681 1.397935 0.000000 15 C 3.068369 4.531155 1.479327 2.317788 0.000000 16 C 4.531919 3.067267 2.317753 1.479517 2.277195 17 O 4.142700 4.141846 2.330903 2.330977 1.400245 18 O 3.169085 5.652015 2.437413 3.494519 1.202146 19 O 5.652660 3.167933 3.494445 2.437484 3.414583 20 H 2.633306 4.473756 1.080106 2.216415 2.217384 21 H 4.474759 2.632113 2.216305 1.080139 3.319308 22 H 4.271782 2.477229 3.830951 3.347884 5.126896 23 H 2.477234 4.271836 3.348788 3.831315 4.543479 16 17 18 19 20 16 C 0.000000 17 O 1.400105 0.000000 18 O 3.414529 2.272486 0.000000 19 O 1.202138 2.272442 4.485364 0.000000 20 H 3.319480 3.305170 2.814990 4.465709 0.000000 21 H 2.217443 3.305047 4.465582 2.814941 2.679372 22 H 4.543052 5.400510 6.089571 5.095227 3.979883 23 H 5.127399 5.400942 5.095691 6.089971 3.033279 21 22 23 21 H 0.000000 22 H 3.032786 0.000000 23 H 3.980740 2.479533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958848 0.8576953 0.6606474 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1768000394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310932 A.U. after 15 cycles Convg = 0.4486D-08 -V/T = 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15156 -19.15154 -10.32739 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81604 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32355 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44884 0.45762 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56002 0.57677 0.58960 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69965 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98517 0.99971 1.00647 Alpha virt. eigenvalues -- 1.03244 1.07039 1.07687 1.10062 1.10350 Alpha virt. eigenvalues -- 1.13321 1.16471 1.17528 1.21533 1.22878 Alpha virt. eigenvalues -- 1.24038 1.27621 1.33208 1.35505 1.38810 Alpha virt. eigenvalues -- 1.38852 1.39708 1.43766 1.47164 1.47352 Alpha virt. eigenvalues -- 1.48140 1.50627 1.51623 1.60111 1.62372 Alpha virt. eigenvalues -- 1.68559 1.70754 1.71616 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80958 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85176 1.87090 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95139 1.95990 1.98228 1.98763 Alpha virt. eigenvalues -- 2.04131 2.04612 2.06701 2.09128 2.09858 Alpha virt. eigenvalues -- 2.14601 2.15957 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25857 2.28491 2.29266 2.30831 2.36274 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42317 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58302 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65991 2.67469 2.69512 2.70051 Alpha virt. eigenvalues -- 2.72315 2.81563 2.82335 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99703 3.02484 3.09366 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12095 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29800 4.37616 4.39943 4.48853 4.55245 Alpha virt. eigenvalues -- 4.58705 4.73815 4.97429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899227 0.538707 -0.039106 0.514863 -0.031820 0.003528 2 C 0.538707 4.979974 -0.022525 -0.039104 0.381298 -0.031120 3 C -0.039106 -0.022525 4.979626 0.538882 -0.033539 0.001460 4 C 0.514863 -0.039104 0.538882 4.898946 -0.029360 0.000808 5 C -0.031820 0.381298 -0.033539 -0.029360 5.081286 0.360091 6 H 0.003528 -0.031120 0.001460 0.000808 0.360091 0.544437 7 H -0.006108 -0.038401 0.001982 0.001711 0.376815 -0.035933 8 C -0.029371 -0.033535 0.381321 -0.031817 0.321504 -0.026268 9 H 0.000809 0.001457 -0.031105 0.003524 -0.026267 -0.008526 10 H 0.001708 0.001988 -0.038411 -0.006102 -0.032831 0.003825 11 H 0.006559 0.000205 0.364987 -0.039222 0.004806 -0.000129 12 H -0.039213 0.364978 0.000205 0.006561 -0.045508 -0.000897 13 C -0.028585 -0.016571 0.099009 -0.010229 -0.009496 0.000914 14 C -0.010325 0.099185 -0.016524 -0.028555 -0.004680 -0.008220 15 C 0.000411 -0.000147 -0.001977 0.000625 0.000602 -0.000192 16 C 0.000633 -0.002005 -0.000145 0.000412 -0.004084 0.007973 17 O -0.000002 -0.001349 -0.001344 -0.000002 0.001226 -0.000009 18 O 0.000003 0.000014 -0.000627 0.000156 0.000024 -0.000014 19 O 0.000157 -0.000621 0.000013 0.000003 -0.003716 0.004251 20 H -0.000017 0.000914 -0.010175 -0.004723 0.000096 -0.000021 21 H -0.004752 -0.010243 0.000916 -0.000017 0.000911 0.000149 22 H 0.370492 -0.048888 0.005577 -0.047976 0.005149 -0.000168 23 H -0.047989 0.005576 -0.048885 0.370492 -0.000144 0.000013 7 8 9 10 11 12 1 C -0.006108 -0.029371 0.000809 0.001708 0.006559 -0.039213 2 C -0.038401 -0.033535 0.001457 0.001988 0.000205 0.364978 3 C 0.001982 0.381321 -0.031105 -0.038411 0.364987 0.000205 4 C 0.001711 -0.031817 0.003524 -0.006102 -0.039222 0.006561 5 C 0.376815 0.321504 -0.026267 -0.032831 0.004806 -0.045508 6 H -0.035933 -0.026268 -0.008526 0.003825 -0.000129 -0.000897 7 H 0.572285 -0.032827 0.003828 -0.012211 -0.000103 -0.000813 8 C -0.032827 5.081281 0.360074 0.376813 -0.045514 0.004806 9 H 0.003828 0.360074 0.544451 -0.035940 -0.000900 -0.000129 10 H -0.012211 0.376813 -0.035940 0.572292 -0.000807 -0.000103 11 H -0.000103 -0.045514 -0.000900 -0.000807 0.562625 -0.000003 12 H -0.000813 0.004806 -0.000129 -0.000103 -0.000003 0.562655 13 C 0.000118 -0.004626 -0.008223 0.001863 -0.011788 0.001327 14 C 0.001867 -0.009477 0.000913 0.000118 0.001319 -0.011833 15 C -0.000058 -0.004078 0.007957 0.000185 -0.000328 -0.000007 16 C 0.000185 0.000598 -0.000193 -0.000058 -0.000007 -0.000331 17 O 0.000040 0.001216 -0.000001 0.000040 0.000042 0.000042 18 O -0.000001 -0.003708 0.004252 -0.000022 0.002157 0.000000 19 O -0.000021 0.000025 -0.000013 -0.000001 0.000000 0.002165 20 H 0.000005 0.000906 0.000148 -0.000035 -0.000682 -0.000033 21 H -0.000035 0.000096 -0.000021 0.000005 -0.000033 -0.000687 22 H -0.000045 -0.000144 0.000013 -0.000004 -0.000125 -0.006820 23 H -0.000004 0.005150 -0.000168 -0.000045 -0.006820 -0.000125 13 14 15 16 17 18 1 C -0.028585 -0.010325 0.000411 0.000633 -0.000002 0.000003 2 C -0.016571 0.099185 -0.000147 -0.002005 -0.001349 0.000014 3 C 0.099009 -0.016524 -0.001977 -0.000145 -0.001344 -0.000627 4 C -0.010229 -0.028555 0.000625 0.000412 -0.000002 0.000156 5 C -0.009496 -0.004680 0.000602 -0.004084 0.001226 0.000024 6 H 0.000914 -0.008220 -0.000192 0.007973 -0.000009 -0.000014 7 H 0.000118 0.001867 -0.000058 0.000185 0.000040 -0.000001 8 C -0.004626 -0.009477 -0.004078 0.000598 0.001216 -0.003708 9 H -0.008223 0.000913 0.007957 -0.000193 -0.000001 0.004252 10 H 0.001863 0.000118 0.000185 -0.000058 0.000040 -0.000022 11 H -0.011788 0.001319 -0.000328 -0.000007 0.000042 0.002157 12 H 0.001327 -0.011833 -0.000007 -0.000331 0.000042 0.000000 13 C 5.385354 0.356825 0.327448 -0.029125 -0.098226 -0.074050 14 C 0.356825 5.385645 -0.029123 0.327205 -0.098227 0.003831 15 C 0.327448 -0.029123 4.324057 -0.024532 0.209056 0.590948 16 C -0.029125 0.327205 -0.024532 4.324187 0.209149 -0.000008 17 O -0.098226 -0.098227 0.209056 0.209149 8.376163 -0.063855 18 O -0.074050 0.003831 0.590948 -0.000008 -0.063855 7.998522 19 O 0.003832 -0.074056 -0.000007 0.590904 -0.063851 -0.000030 20 H 0.365864 -0.031303 -0.029699 0.004091 0.002657 0.000188 21 H -0.031301 0.365877 0.004089 -0.029698 0.002656 -0.000034 22 H -0.000162 0.000790 0.000006 -0.000021 0.000000 0.000000 23 H 0.000790 -0.000162 -0.000021 0.000006 0.000000 -0.000001 19 20 21 22 23 1 C 0.000157 -0.000017 -0.004752 0.370492 -0.047989 2 C -0.000621 0.000914 -0.010243 -0.048888 0.005576 3 C 0.000013 -0.010175 0.000916 0.005577 -0.048885 4 C 0.000003 -0.004723 -0.000017 -0.047976 0.370492 5 C -0.003716 0.000096 0.000911 0.005149 -0.000144 6 H 0.004251 -0.000021 0.000149 -0.000168 0.000013 7 H -0.000021 0.000005 -0.000035 -0.000045 -0.000004 8 C 0.000025 0.000906 0.000096 -0.000144 0.005150 9 H -0.000013 0.000148 -0.000021 0.000013 -0.000168 10 H -0.000001 -0.000035 0.000005 -0.000004 -0.000045 11 H 0.000000 -0.000682 -0.000033 -0.000125 -0.006820 12 H 0.002165 -0.000033 -0.000687 -0.006820 -0.000125 13 C 0.003832 0.365864 -0.031301 -0.000162 0.000790 14 C -0.074056 -0.031303 0.365877 0.000790 -0.000162 15 C -0.000007 -0.029699 0.004089 0.000006 -0.000021 16 C 0.590904 0.004091 -0.029698 -0.000021 0.000006 17 O -0.063851 0.002657 0.002656 0.000000 0.000000 18 O -0.000030 0.000188 -0.000034 0.000000 -0.000001 19 O 7.998530 -0.000034 0.000191 -0.000001 0.000000 20 H -0.000034 0.528269 -0.002776 -0.000003 0.000775 21 H 0.000191 -0.002776 0.528296 0.000777 -0.000002 22 H -0.000001 -0.000003 0.000777 0.585929 -0.006812 23 H 0.000000 0.000775 -0.000002 -0.006812 0.585943 Mulliken atomic charges: 1 1 C -0.099809 2 C -0.129786 3 C -0.129617 4 C -0.099877 5 C -0.312365 6 H 0.184048 7 H 0.167723 8 C -0.312425 9 H 0.184060 10 H 0.167734 11 H 0.163758 12 H 0.163761 13 C -0.220961 14 C -0.221093 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457747 19 O -0.457718 20 H 0.175586 21 H 0.175637 22 H 0.142433 23 H 0.142430 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042624 2 C 0.033975 3 C 0.034141 4 C 0.042552 5 C 0.039406 8 C 0.039368 13 C -0.045375 14 C -0.045456 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457747 19 O -0.457718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.8835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3050 Y= -0.0013 Z= -1.6314 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4261 YY= -81.7951 ZZ= -68.4205 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2122 YY= -4.5812 ZZ= 8.7934 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6044 YYY= -0.0087 ZZZ= 0.8658 XYY= 26.9240 XXY= 0.0076 XXZ= -10.7841 XZZ= -0.2125 YZZ= -0.0012 YYZ= -4.0871 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8173 YYYY= -844.9395 ZZZZ= -410.8803 XXXY= 0.0055 XXXZ= -8.2174 YYYX= 0.0275 YYYZ= 0.0106 ZZZX= -4.2191 ZZZY= 0.0026 XXYY= -374.7030 XXZZ= -253.5920 YYZZ= -189.1884 XXYZ= 0.0032 YYXZ= -0.9353 ZZXY= -0.0010 N-N= 8.141768000394D+02 E-N=-3.055706606626D+03 KE= 6.071045682214D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015947 -0.000010414 0.000010511 2 6 0.000020787 0.000006177 -0.000004697 3 6 -0.000031649 -0.000002860 -0.000019713 4 6 0.000004968 -0.000012040 -0.000013021 5 6 0.000001727 -0.000003100 -0.000004972 6 1 0.000000736 0.000002209 0.000003630 7 1 0.000005335 -0.000000579 -0.000002268 8 6 0.000000530 0.000002306 0.000005179 9 1 0.000004446 0.000000192 -0.000001085 10 1 0.000000500 -0.000000566 -0.000001378 11 1 0.000008295 0.000006027 0.000005320 12 1 -0.000003766 0.000005444 -0.000003830 13 6 0.000024449 -0.000005182 0.000017531 14 6 -0.000002520 -0.000000069 0.000002716 15 6 -0.000012738 0.000001654 0.000007873 16 6 0.000004728 0.000003650 -0.000010897 17 8 0.000000611 0.000000530 0.000004043 18 8 0.000001208 -0.000001445 0.000002326 19 8 -0.000000897 -0.000002485 0.000003850 20 1 -0.000002877 0.000002111 -0.000006104 21 1 -0.000008154 0.000003544 0.000006164 22 1 0.000001340 0.000002129 -0.000001652 23 1 -0.000001113 0.000002767 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031649 RMS 0.000008166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011050 RMS 0.000001436 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00719 0.00810 0.01508 0.01599 0.01607 Eigenvalues --- 0.01889 0.02150 0.02306 0.02454 0.02466 Eigenvalues --- 0.02749 0.02764 0.02961 0.03148 0.03204 Eigenvalues --- 0.03320 0.03424 0.03571 0.03718 0.03802 Eigenvalues --- 0.04207 0.04455 0.04581 0.05128 0.05218 Eigenvalues --- 0.05277 0.05398 0.05557 0.05923 0.06163 Eigenvalues --- 0.06804 0.07001 0.07288 0.07452 0.08959 Eigenvalues --- 0.09198 0.10609 0.11669 0.11927 0.13050 Eigenvalues --- 0.14183 0.14345 0.16486 0.19367 0.21679 Eigenvalues --- 0.23732 0.25547 0.26083 0.26303 0.27489 Eigenvalues --- 0.27897 0.28595 0.29260 0.31912 0.33911 Eigenvalues --- 0.33913 0.34891 0.35080 0.35080 0.36381 Eigenvalues --- 0.41938 0.84411 0.84474 RFO step: Lambda= 0.00000000D+00 EMin= 7.18656951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 -0.00001 0.00000 -0.00004 -0.00004 2.62949 R2 2.65209 0.00000 0.00000 -0.00001 -0.00001 2.65209 R3 5.24795 0.00000 0.00000 -0.00002 -0.00002 5.24792 R4 5.33706 0.00000 0.00000 0.00000 0.00000 5.33706 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.86211 0.00000 0.00000 -0.00001 -0.00001 2.86210 R7 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05501 R8 4.32660 0.00000 0.00000 0.00001 0.00001 4.32661 R9 5.51774 0.00000 0.00000 0.00001 0.00001 5.51776 R10 4.81709 0.00000 0.00000 0.00002 0.00002 4.81710 R11 2.62934 0.00001 0.00000 0.00002 0.00002 2.62935 R12 2.86198 0.00000 0.00000 0.00001 0.00001 2.86199 R13 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R14 4.32996 -0.00001 0.00000 -0.00014 -0.00014 4.32982 R15 5.52005 0.00000 0.00000 -0.00007 -0.00007 5.51999 R16 4.81931 0.00000 0.00000 -0.00009 -0.00009 4.81922 R17 5.24946 0.00000 0.00000 -0.00005 -0.00005 5.24940 R18 5.33755 0.00000 0.00000 -0.00001 -0.00001 5.33754 R19 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R20 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R21 2.07477 0.00000 0.00000 0.00000 0.00000 2.07478 R22 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R23 5.55554 0.00000 0.00000 -0.00002 -0.00002 5.55552 R24 4.77982 0.00000 0.00000 0.00002 0.00002 4.77984 R25 5.27535 0.00000 0.00000 -0.00001 -0.00001 5.27534 R26 5.30825 0.00000 0.00000 0.00002 0.00002 5.30827 R27 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R28 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R29 5.55699 0.00000 0.00000 -0.00006 -0.00006 5.55692 R30 4.78039 0.00000 0.00000 -0.00002 -0.00002 4.78037 R31 5.27542 0.00000 0.00000 -0.00001 -0.00001 5.27541 R32 5.30900 0.00000 0.00000 -0.00002 -0.00002 5.30898 R33 5.05540 0.00000 0.00000 0.00000 0.00000 5.05540 R34 5.05253 0.00000 0.00000 -0.00004 -0.00004 5.05248 R35 2.64171 0.00000 0.00000 -0.00001 -0.00001 2.64171 R36 2.79552 0.00001 0.00000 0.00003 0.00003 2.79555 R37 2.04110 0.00001 0.00000 0.00002 0.00002 2.04112 R38 2.79588 0.00000 0.00000 -0.00002 -0.00002 2.79586 R39 2.04117 -0.00001 0.00000 -0.00002 -0.00002 2.04115 R40 2.64608 0.00000 0.00000 0.00000 0.00000 2.64607 R41 2.27173 0.00000 0.00000 0.00000 0.00000 2.27172 R42 2.64581 0.00000 0.00000 0.00000 0.00000 2.64582 R43 2.27171 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A2 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A3 1.57015 0.00000 0.00000 -0.00001 -0.00001 1.57014 A4 1.79904 0.00000 0.00000 -0.00002 -0.00002 1.79902 A5 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08826 A6 1.96369 0.00000 0.00000 0.00001 0.00001 1.96370 A7 1.57703 0.00000 0.00000 0.00002 0.00002 1.57705 A8 2.08252 0.00000 0.00000 0.00001 0.00001 2.08253 A9 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A10 2.16834 0.00000 0.00000 -0.00001 -0.00001 2.16834 A11 2.02644 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0.86317 0.00000 0.00000 0.00001 0.00001 0.86319 D167 -0.22499 0.00000 0.00000 0.00001 0.00001 -0.22498 D168 2.41381 0.00000 0.00000 0.00001 0.00001 2.41382 D169 -1.99627 0.00000 0.00000 0.00000 0.00000 -1.99628 D170 0.05650 0.00000 0.00000 -0.00001 -0.00001 0.05649 D171 -0.49346 0.00000 0.00000 0.00001 0.00001 -0.49345 D172 -0.10016 0.00000 0.00000 -0.00001 -0.00001 -0.10017 D173 0.91652 0.00000 0.00000 0.00000 0.00000 0.91652 D174 0.27934 0.00000 0.00000 -0.00001 -0.00001 0.27933 D175 2.96619 0.00000 0.00000 0.00001 0.00001 2.96620 D176 2.32901 0.00000 0.00000 -0.00001 -0.00001 2.32900 D177 -0.43816 0.00000 0.00000 0.00001 0.00001 -0.43815 D178 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D179 0.46853 0.00000 0.00000 0.00000 0.00000 0.46854 D180 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D181 1.84613 0.00000 0.00000 0.00001 0.00001 1.84614 D182 -1.82191 0.00000 0.00000 -0.00001 -0.00001 -1.82191 D183 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D184 0.43789 0.00000 0.00000 0.00001 0.00001 0.43790 D185 0.90651 0.00000 0.00000 0.00001 0.00001 0.90652 D186 0.42951 0.00000 0.00000 0.00001 0.00001 0.42952 D187 2.28410 0.00000 0.00000 0.00002 0.00002 2.28412 D188 -1.38393 0.00000 0.00000 -0.00001 -0.00001 -1.38394 D189 -0.90663 0.00000 0.00000 0.00000 0.00000 -0.90663 D190 -0.46856 0.00000 0.00000 -0.00001 -0.00001 -0.46856 D191 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D192 -0.47694 0.00000 0.00000 -0.00001 -0.00001 -0.47694 D193 1.37765 0.00000 0.00000 0.00001 0.00001 1.37766 D194 -2.29038 0.00000 0.00000 -0.00002 -0.00002 -2.29040 D195 -0.42987 0.00000 0.00000 0.00001 0.00001 -0.42986 D196 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D197 0.47682 0.00000 0.00000 0.00000 0.00000 0.47683 D198 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D199 1.85442 0.00000 0.00000 0.00002 0.00002 1.85443 D200 -1.81362 0.00000 0.00000 -0.00001 -0.00001 -1.81362 D201 -2.28398 0.00000 0.00000 -0.00001 -0.00001 -2.28400 D202 -1.84591 0.00000 0.00000 -0.00002 -0.00002 -1.84593 D203 -1.37729 0.00000 0.00000 -0.00002 -0.00002 -1.37731 D204 -1.85429 0.00000 0.00000 -0.00002 -0.00002 -1.85430 D205 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D206 2.61546 0.00000 0.00000 -0.00003 -0.00003 2.61543 D207 1.38263 0.00000 0.00000 0.00003 0.00003 1.38266 D208 1.82070 0.00000 0.00000 0.00003 0.00003 1.82073 D209 2.28932 0.00000 0.00000 0.00003 0.00003 2.28935 D210 1.81232 0.00000 0.00000 0.00003 0.00003 1.81235 D211 -2.61627 0.00000 0.00000 0.00004 0.00004 -2.61623 D212 -0.00112 0.00000 0.00000 0.00002 0.00002 -0.00110 D213 -0.24816 0.00000 0.00000 0.00001 0.00001 -0.24815 D214 -1.74913 0.00000 0.00000 0.00001 0.00001 -1.74912 D215 1.37091 0.00000 0.00000 -0.00001 -0.00001 1.37090 D216 0.03633 0.00000 0.00000 0.00000 0.00000 0.03633 D217 -1.46464 0.00000 0.00000 0.00000 0.00000 -1.46464 D218 1.65540 0.00000 0.00000 -0.00002 -0.00002 1.65538 D219 -0.75041 0.00000 0.00000 0.00000 0.00000 -0.75041 D220 -2.25138 0.00000 0.00000 0.00000 0.00000 -2.25138 D221 0.86866 0.00000 0.00000 -0.00002 -0.00002 0.86865 D222 1.57516 0.00000 0.00000 0.00002 0.00002 1.57518 D223 0.07419 0.00000 0.00000 0.00002 0.00002 0.07420 D224 -3.08896 0.00000 0.00000 0.00000 0.00000 -3.08896 D225 -2.04721 0.00000 0.00000 -0.00003 -0.00003 -2.04724 D226 2.73500 0.00000 0.00000 -0.00002 -0.00002 2.73497 D227 -0.42815 0.00000 0.00000 -0.00004 -0.00004 -0.42819 D228 0.24805 0.00000 0.00000 0.00002 0.00002 0.24807 D229 1.74922 0.00000 0.00000 0.00001 0.00001 1.74922 D230 -1.37076 0.00000 0.00000 0.00002 0.00002 -1.37074 D231 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03632 D232 1.46484 0.00000 0.00000 -0.00001 -0.00001 1.46483 D233 -1.65514 0.00000 0.00000 0.00001 0.00001 -1.65513 D234 0.75070 0.00000 0.00000 0.00001 0.00001 0.75071 D235 2.25187 0.00000 0.00000 0.00000 0.00000 2.25187 D236 -0.86811 0.00000 0.00000 0.00001 0.00001 -0.86809 D237 -1.57587 0.00000 0.00000 0.00001 0.00001 -1.57586 D238 -0.07470 0.00000 0.00000 -0.00001 -0.00001 -0.07471 D239 3.08851 0.00000 0.00000 0.00001 0.00001 3.08852 D240 2.04782 0.00000 0.00000 0.00002 0.00002 2.04784 D241 -2.73420 0.00000 0.00000 0.00001 0.00001 -2.73419 D242 0.42901 0.00000 0.00000 0.00003 0.00003 0.42903 D243 0.11332 0.00000 0.00000 0.00002 0.00002 0.11334 D244 -1.07001 0.00000 0.00000 0.00001 0.00001 -1.07000 D245 1.06110 0.00000 0.00000 -0.00001 -0.00001 1.06109 D246 -0.12223 0.00000 0.00000 -0.00002 -0.00002 -0.12225 D247 -2.06126 0.00000 0.00000 0.00001 0.00001 -2.06125 D248 3.03859 0.00000 0.00000 0.00000 0.00000 3.03859 D249 -0.11377 0.00000 0.00000 0.00002 0.00002 -0.11375 D250 1.06971 0.00000 0.00000 0.00002 0.00002 1.06973 D251 -1.06107 0.00000 0.00000 0.00002 0.00002 -1.06105 D252 0.12242 0.00000 0.00000 0.00002 0.00002 0.12243 D253 2.06123 0.00000 0.00000 0.00001 0.00001 2.06124 D254 -3.03847 0.00000 0.00000 0.00000 0.00000 -3.03847 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.173496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,14) 2.7771 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8243 -DE/DX = 0.0 ! ! R5 R(1,22) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5146 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,14) 2.2895 -DE/DX = 0.0 ! ! R9 R(2,16) 2.9199 -DE/DX = 0.0 ! ! R10 R(2,21) 2.5491 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R12 R(3,8) 1.5145 -DE/DX = 0.0 ! ! R13 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R14 R(3,13) 2.2913 -DE/DX = 0.0 ! ! R15 R(3,15) 2.9211 -DE/DX = 0.0 ! ! R16 R(3,20) 2.5503 -DE/DX = 0.0 ! ! R17 R(4,13) 2.7779 -DE/DX = 0.0 ! ! R18 R(4,20) 2.8245 -DE/DX = 0.0 ! ! R19 R(4,23) 1.0877 -DE/DX = 0.0 ! ! R20 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R21 R(5,7) 1.0979 -DE/DX = 0.0 ! ! R22 R(5,8) 1.5584 -DE/DX = 0.0 ! ! R23 R(5,14) 2.9399 -DE/DX = 0.0 ! ! R24 R(6,16) 2.5294 -DE/DX = 0.0 ! ! R25 R(6,17) 2.7916 -DE/DX = 0.0 ! ! R26 R(6,19) 2.809 -DE/DX = 0.0 ! ! R27 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R28 R(8,10) 1.0979 -DE/DX = 0.0 ! ! R29 R(8,13) 2.9406 -DE/DX = 0.0 ! ! R30 R(9,15) 2.5297 -DE/DX = 0.0 ! ! R31 R(9,17) 2.7916 -DE/DX = 0.0 ! ! R32 R(9,18) 2.8094 -DE/DX = 0.0 ! ! R33 R(11,13) 2.6752 -DE/DX = 0.0 ! ! R34 R(12,14) 2.6737 -DE/DX = 0.0 ! ! R35 R(13,14) 1.3979 -DE/DX = 0.0 ! ! R36 R(13,15) 1.4793 -DE/DX = 0.0 ! ! R37 R(13,20) 1.0801 -DE/DX = 0.0 ! ! R38 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R39 R(14,21) 1.0801 -DE/DX = 0.0 ! ! R40 R(15,17) 1.4002 -DE/DX = 0.0 ! ! R41 R(15,18) 1.2021 -DE/DX = 0.0 ! ! R42 R(16,17) 1.4001 -DE/DX = 0.0 ! ! R43 R(16,19) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.573 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1762 -DE/DX = 0.0 ! ! A3 A(4,1,14) 89.963 -DE/DX = 0.0 ! ! A4 A(4,1,21) 103.0775 -DE/DX = 0.0 ! ! A5 A(4,1,22) 119.6495 -DE/DX = 0.0 ! ! A6 A(14,1,22) 112.5112 -DE/DX = 0.0 ! ! A7 A(21,1,22) 90.3572 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.3199 -DE/DX = 0.0 ! ! A9 A(1,2,12) 119.6397 -DE/DX = 0.0 ! ! A10 A(1,2,16) 124.237 -DE/DX = 0.0 ! ! A11 A(5,2,12) 116.1067 -DE/DX = 0.0 ! ! A12 A(5,2,16) 79.2266 -DE/DX = 0.0 ! ! A13 A(5,2,21) 123.6875 -DE/DX = 0.0 ! ! A14 A(12,2,16) 87.2916 -DE/DX = 0.0 ! ! A15 A(12,2,21) 82.1998 -DE/DX = 0.0 ! ! A16 A(16,2,21) 47.2406 -DE/DX = 0.0 ! ! A17 A(4,3,8) 119.3369 -DE/DX = 0.0 ! ! A18 A(4,3,11) 119.6465 -DE/DX = 0.0 ! ! A19 A(4,3,15) 124.1872 -DE/DX = 0.0 ! ! A20 A(8,3,11) 116.116 -DE/DX = 0.0 ! ! A21 A(8,3,15) 79.2071 -DE/DX = 0.0 ! ! A22 A(8,3,20) 123.6408 -DE/DX = 0.0 ! ! A23 A(11,3,15) 87.2897 -DE/DX = 0.0 ! ! A24 A(11,3,20) 82.2067 -DE/DX = 0.0 ! ! A25 A(15,3,20) 47.217 -DE/DX = 0.0 ! ! A26 A(1,4,3) 118.5763 -DE/DX = 0.0 ! ! A27 A(1,4,13) 89.9237 -DE/DX = 0.0 ! ! A28 A(1,4,20) 103.0318 -DE/DX = 0.0 ! ! A29 A(1,4,23) 119.6465 -DE/DX = 0.0 ! ! A30 A(3,4,23) 120.1783 -DE/DX = 0.0 ! ! A31 A(13,4,23) 112.5209 -DE/DX = 0.0 ! ! A32 A(20,4,23) 90.3714 -DE/DX = 0.0 ! ! A33 A(2,5,6) 110.8138 -DE/DX = 0.0 ! ! A34 A(2,5,7) 106.4406 -DE/DX = 0.0 ! ! A35 A(2,5,8) 112.8472 -DE/DX = 0.0 ! ! A36 A(6,5,7) 105.4179 -DE/DX = 0.0 ! ! A37 A(6,5,8) 111.6837 -DE/DX = 0.0 ! ! A38 A(6,5,14) 81.7621 -DE/DX = 0.0 ! ! A39 A(7,5,8) 109.2165 -DE/DX = 0.0 ! ! A40 A(7,5,14) 155.9235 -DE/DX = 0.0 ! ! A41 A(8,5,14) 88.449 -DE/DX = 0.0 ! ! A42 A(5,6,16) 106.5172 -DE/DX = 0.0 ! ! A43 A(5,6,17) 110.3279 -DE/DX = 0.0 ! ! A44 A(5,6,19) 123.5957 -DE/DX = 0.0 ! ! A45 A(17,6,19) 47.875 -DE/DX = 0.0 ! ! A46 A(3,8,5) 112.8471 -DE/DX = 0.0 ! ! A47 A(3,8,9) 110.8139 -DE/DX = 0.0 ! ! A48 A(3,8,10) 106.4414 -DE/DX = 0.0 ! ! A49 A(5,8,9) 111.6848 -DE/DX = 0.0 ! ! A50 A(5,8,10) 109.2161 -DE/DX = 0.0 ! ! A51 A(5,8,13) 88.4241 -DE/DX = 0.0 ! ! A52 A(9,8,10) 105.4163 -DE/DX = 0.0 ! ! A53 A(9,8,13) 81.7405 -DE/DX = 0.0 ! ! A54 A(10,8,13) 155.9658 -DE/DX = 0.0 ! ! A55 A(8,9,15) 106.5345 -DE/DX = 0.0 ! ! A56 A(8,9,17) 110.3405 -DE/DX = 0.0 ! ! A57 A(8,9,18) 123.6138 -DE/DX = 0.0 ! ! A58 A(17,9,18) 47.872 -DE/DX = 0.0 ! ! A59 A(3,13,14) 106.944 -DE/DX = 0.0 ! ! A60 A(4,13,8) 51.9505 -DE/DX = 0.0 ! ! A61 A(4,13,11) 46.3557 -DE/DX = 0.0 ! ! A62 A(4,13,14) 90.0437 -DE/DX = 0.0 ! ! A63 A(4,13,15) 128.6317 -DE/DX = 0.0 ! ! A64 A(8,13,11) 46.2607 -DE/DX = 0.0 ! ! A65 A(8,13,14) 91.546 -DE/DX = 0.0 ! ! A66 A(8,13,15) 78.9595 -DE/DX = 0.0 ! ! A67 A(8,13,20) 120.9083 -DE/DX = 0.0 ! ! A68 A(11,13,14) 130.655 -DE/DX = 0.0 ! ! A69 A(11,13,15) 90.5051 -DE/DX = 0.0 ! ! A70 A(11,13,20) 76.0923 -DE/DX = 0.0 ! ! A71 A(14,13,15) 107.2937 -DE/DX = 0.0 ! ! A72 A(14,13,20) 126.391 -DE/DX = 0.0 ! ! A73 A(15,13,20) 119.2558 -DE/DX = 0.0 ! ! A74 A(1,14,5) 51.9642 -DE/DX = 0.0 ! ! A75 A(1,14,12) 46.3767 -DE/DX = 0.0 ! ! A76 A(1,14,13) 90.0696 -DE/DX = 0.0 ! ! A77 A(1,14,16) 128.6507 -DE/DX = 0.0 ! ! A78 A(2,14,13) 106.9837 -DE/DX = 0.0 ! ! A79 A(5,14,12) 46.2782 -DE/DX = 0.0 ! ! A80 A(5,14,13) 91.581 -DE/DX = 0.0 ! ! A81 A(5,14,16) 78.9619 -DE/DX = 0.0 ! ! A82 A(5,14,21) 120.9382 -DE/DX = 0.0 ! ! A83 A(12,14,13) 130.709 -DE/DX = 0.0 ! ! A84 A(12,14,16) 90.5112 -DE/DX = 0.0 ! ! A85 A(12,14,21) 76.1029 -DE/DX = 0.0 ! ! A86 A(13,14,16) 107.2809 -DE/DX = 0.0 ! ! A87 A(13,14,21) 126.3765 -DE/DX = 0.0 ! ! A88 A(16,14,21) 119.2433 -DE/DX = 0.0 ! ! A89 A(3,15,9) 46.0037 -DE/DX = 0.0 ! ! A90 A(3,15,17) 114.1858 -DE/DX = 0.0 ! ! A91 A(3,15,18) 103.1608 -DE/DX = 0.0 ! ! A92 A(9,15,13) 92.5389 -DE/DX = 0.0 ! ! A93 A(13,15,17) 108.0553 -DE/DX = 0.0 ! ! A94 A(13,15,18) 130.4472 -DE/DX = 0.0 ! ! A95 A(17,15,18) 121.4862 -DE/DX = 0.0 ! ! A96 A(2,16,6) 46.0218 -DE/DX = 0.0 ! ! A97 A(2,16,17) 114.1997 -DE/DX = 0.0 ! ! A98 A(2,16,19) 103.1621 -DE/DX = 0.0 ! ! A99 A(6,16,14) 92.5321 -DE/DX = 0.0 ! ! A100 A(14,16,17) 108.0574 -DE/DX = 0.0 ! ! A101 A(14,16,19) 130.437 -DE/DX = 0.0 ! ! A102 A(17,16,19) 121.4942 -DE/DX = 0.0 ! ! A103 A(6,17,9) 50.1564 -DE/DX = 0.0 ! ! A104 A(6,17,15) 105.0843 -DE/DX = 0.0 ! ! A105 A(9,17,16) 105.0751 -DE/DX = 0.0 ! ! A106 A(15,17,16) 108.8161 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.6152 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 170.1951 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 61.4436 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 158.8573 -DE/DX = 0.0 ! ! D5 D(22,1,2,12) 4.6676 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) -104.0839 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0146 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -49.5006 -DE/DX = 0.0 ! ! D9 D(2,1,4,20) -67.5891 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) -165.6016 -DE/DX = 0.0 ! ! D11 D(14,1,4,3) 49.5049 -DE/DX = 0.0 ! ! D12 D(14,1,4,13) -0.0104 -DE/DX = 0.0 ! ! D13 D(14,1,4,20) -18.0989 -DE/DX = 0.0 ! ! D14 D(14,1,4,23) -116.1113 -DE/DX = 0.0 ! ! D15 D(21,1,4,3) 67.5959 -DE/DX = 0.0 ! ! D16 D(21,1,4,13) 18.0806 -DE/DX = 0.0 ! ! D17 D(21,1,4,20) -0.0079 -DE/DX = 0.0 ! ! D18 D(21,1,4,23) -98.0203 -DE/DX = 0.0 ! ! D19 D(22,1,4,3) 165.6201 -DE/DX = 0.0 ! ! D20 D(22,1,4,13) 116.1049 -DE/DX = 0.0 ! ! D21 D(22,1,4,20) 98.0164 -DE/DX = 0.0 ! ! D22 D(22,1,4,23) 0.0039 -DE/DX = 0.0 ! ! D23 D(4,1,14,5) -91.9323 -DE/DX = 0.0 ! ! D24 D(4,1,14,12) -154.1151 -DE/DX = 0.0 ! ! D25 D(4,1,14,13) 0.0206 -DE/DX = 0.0 ! ! D26 D(4,1,14,16) -112.3963 -DE/DX = 0.0 ! ! D27 D(22,1,14,5) 145.7083 -DE/DX = 0.0 ! ! D28 D(22,1,14,12) 83.5255 -DE/DX = 0.0 ! ! D29 D(22,1,14,13) -122.3388 -DE/DX = 0.0 ! ! D30 D(22,1,14,16) 125.2444 -DE/DX = 0.0 ! ! D31 D(1,2,5,6) 159.8103 -DE/DX = 0.0 ! ! D32 D(1,2,5,7) -86.0654 -DE/DX = 0.0 ! ! D33 D(1,2,5,8) 33.7174 -DE/DX = 0.0 ! ! D34 D(12,2,5,6) -45.1138 -DE/DX = 0.0 ! ! D35 D(12,2,5,7) 69.0104 -DE/DX = 0.0 ! ! D36 D(12,2,5,8) -171.2067 -DE/DX = 0.0 ! ! D37 D(16,2,5,6) 36.4441 -DE/DX = 0.0 ! ! D38 D(16,2,5,7) 150.5684 -DE/DX = 0.0 ! ! D39 D(16,2,5,8) -89.6488 -DE/DX = 0.0 ! ! D40 D(21,2,5,6) 53.2247 -DE/DX = 0.0 ! ! D41 D(21,2,5,7) 167.3489 -DE/DX = 0.0 ! ! D42 D(21,2,5,8) -72.8682 -DE/DX = 0.0 ! ! D43 D(1,2,16,6) -137.7464 -DE/DX = 0.0 ! ! D44 D(1,2,16,17) -81.4708 -DE/DX = 0.0 ! ! D45 D(1,2,16,19) 144.638 -DE/DX = 0.0 ! ! D46 D(5,2,16,6) -19.4874 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 36.7883 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) -97.1029 -DE/DX = 0.0 ! ! D49 D(12,2,16,6) 97.7347 -DE/DX = 0.0 ! ! D50 D(12,2,16,17) 154.0104 -DE/DX = 0.0 ! ! D51 D(12,2,16,19) 20.1192 -DE/DX = 0.0 ! ! D52 D(21,2,16,6) 179.6109 -DE/DX = 0.0 ! ! D53 D(21,2,16,17) -124.1135 -DE/DX = 0.0 ! ! D54 D(21,2,16,19) 101.9953 -DE/DX = 0.0 ! ! D55 D(14,2,21,1) 109.662 -DE/DX = 0.0 ! ! D56 D(8,3,4,1) 35.5804 -DE/DX = 0.0 ! ! D57 D(8,3,4,23) -158.8821 -DE/DX = 0.0 ! ! D58 D(11,3,4,1) -170.1457 -DE/DX = 0.0 ! ! D59 D(11,3,4,23) -4.6082 -DE/DX = 0.0 ! ! D60 D(15,3,4,1) -61.4322 -DE/DX = 0.0 ! ! D61 D(15,3,4,23) 104.1054 -DE/DX = 0.0 ! ! D62 D(4,3,8,5) -33.6641 -DE/DX = 0.0 ! ! D63 D(4,3,8,9) -159.7584 -DE/DX = 0.0 ! ! D64 D(4,3,8,10) 86.1188 -DE/DX = 0.0 ! ! D65 D(11,3,8,5) 171.1794 -DE/DX = 0.0 ! ! D66 D(11,3,8,9) 45.0851 -DE/DX = 0.0 ! ! D67 D(11,3,8,10) -69.0377 -DE/DX = 0.0 ! ! D68 D(15,3,8,5) 89.6364 -DE/DX = 0.0 ! ! D69 D(15,3,8,9) -36.458 -DE/DX = 0.0 ! ! D70 D(15,3,8,10) -150.5808 -DE/DX = 0.0 ! ! D71 D(20,3,8,5) 72.8524 -DE/DX = 0.0 ! ! D72 D(20,3,8,9) -53.2419 -DE/DX = 0.0 ! ! D73 D(20,3,8,10) -167.3647 -DE/DX = 0.0 ! ! D74 D(4,3,15,9) 137.7573 -DE/DX = 0.0 ! ! D75 D(4,3,15,17) 81.5063 -DE/DX = 0.0 ! ! D76 D(4,3,15,18) -144.6248 -DE/DX = 0.0 ! ! D77 D(8,3,15,9) 19.498 -DE/DX = 0.0 ! ! D78 D(8,3,15,17) -36.753 -DE/DX = 0.0 ! ! D79 D(8,3,15,18) 97.1159 -DE/DX = 0.0 ! ! D80 D(11,3,15,9) -97.7371 -DE/DX = 0.0 ! ! D81 D(11,3,15,17) -153.9881 -DE/DX = 0.0 ! ! D82 D(11,3,15,18) -20.1192 -DE/DX = 0.0 ! ! D83 D(20,3,15,9) -179.6225 -DE/DX = 0.0 ! ! D84 D(20,3,15,17) 124.1266 -DE/DX = 0.0 ! ! D85 D(20,3,15,18) -102.0046 -DE/DX = 0.0 ! ! D86 D(1,4,13,8) 91.9497 -DE/DX = 0.0 ! ! D87 D(1,4,13,11) 154.1246 -DE/DX = 0.0 ! ! D88 D(1,4,13,14) 0.0206 -DE/DX = 0.0 ! ! D89 D(1,4,13,15) 112.4256 -DE/DX = 0.0 ! ! D90 D(23,4,13,8) -145.711 -DE/DX = 0.0 ! ! D91 D(23,4,13,11) -83.5361 -DE/DX = 0.0 ! ! D92 D(23,4,13,14) 122.3599 -DE/DX = 0.0 ! ! D93 D(23,4,13,15) -125.2351 -DE/DX = 0.0 ! ! D94 D(13,4,20,3) 60.4702 -DE/DX = 0.0 ! ! D95 D(2,5,6,16) -44.6405 -DE/DX = 0.0 ! ! D96 D(2,5,6,17) -76.0492 -DE/DX = 0.0 ! ! D97 D(2,5,6,19) -23.8301 -DE/DX = 0.0 ! ! D98 D(7,5,6,16) -159.4069 -DE/DX = 0.0 ! ! D99 D(7,5,6,17) 169.1845 -DE/DX = 0.0 ! ! D100 D(7,5,6,19) -138.5965 -DE/DX = 0.0 ! ! D101 D(8,5,6,16) 82.0981 -DE/DX = 0.0 ! ! D102 D(8,5,6,17) 50.6895 -DE/DX = 0.0 ! ! D103 D(8,5,6,19) 102.9085 -DE/DX = 0.0 ! ! D104 D(14,5,6,16) -2.911 -DE/DX = 0.0 ! ! D105 D(14,5,6,17) -34.3196 -DE/DX = 0.0 ! ! D106 D(14,5,6,19) 17.8994 -DE/DX = 0.0 ! ! D107 D(2,5,8,3) -0.0314 -DE/DX = 0.0 ! ! D108 D(2,5,8,9) 125.5944 -DE/DX = 0.0 ! ! D109 D(2,5,8,10) -118.2026 -DE/DX = 0.0 ! ! D110 D(2,5,8,13) 45.1262 -DE/DX = 0.0 ! ! D111 D(6,5,8,3) -125.6563 -DE/DX = 0.0 ! ! D112 D(6,5,8,9) -0.0305 -DE/DX = 0.0 ! ! D113 D(6,5,8,10) 116.1725 -DE/DX = 0.0 ! ! D114 D(6,5,8,13) -80.4986 -DE/DX = 0.0 ! ! D115 D(7,5,8,3) 118.139 -DE/DX = 0.0 ! ! D116 D(7,5,8,9) -116.2352 -DE/DX = 0.0 ! ! D117 D(7,5,8,10) -0.0321 -DE/DX = 0.0 ! ! D118 D(7,5,8,13) 163.2967 -DE/DX = 0.0 ! ! D119 D(14,5,8,3) -45.1545 -DE/DX = 0.0 ! ! D120 D(14,5,8,9) 80.4713 -DE/DX = 0.0 ! ! D121 D(14,5,8,10) -163.3257 -DE/DX = 0.0 ! ! D122 D(14,5,8,13) 0.0031 -DE/DX = 0.0 ! ! D123 D(6,5,14,1) -158.9831 -DE/DX = 0.0 ! ! D124 D(6,5,14,12) -96.6214 -DE/DX = 0.0 ! ! D125 D(6,5,14,13) 112.1656 -DE/DX = 0.0 ! ! D126 D(6,5,14,16) 4.8649 -DE/DX = 0.0 ! ! D127 D(6,5,14,21) -112.7395 -DE/DX = 0.0 ! ! D128 D(7,5,14,1) -49.443 -DE/DX = 0.0 ! ! D129 D(7,5,14,12) 12.9187 -DE/DX = 0.0 ! ! D130 D(7,5,14,13) -138.2943 -DE/DX = 0.0 ! ! D131 D(7,5,14,16) 114.405 -DE/DX = 0.0 ! ! D132 D(7,5,14,21) -3.1994 -DE/DX = 0.0 ! ! D133 D(8,5,14,1) 88.8447 -DE/DX = 0.0 ! ! D134 D(8,5,14,12) 151.2064 -DE/DX = 0.0 ! ! D135 D(8,5,14,13) -0.0066 -DE/DX = 0.0 ! ! D136 D(8,5,14,16) -107.3073 -DE/DX = 0.0 ! ! D137 D(8,5,14,21) 135.0882 -DE/DX = 0.0 ! ! D138 D(5,6,16,2) 28.2578 -DE/DX = 0.0 ! ! D139 D(5,6,16,14) 5.7372 -DE/DX = 0.0 ! ! D140 D(5,6,17,9) -52.5269 -DE/DX = 0.0 ! ! D141 D(5,6,17,15) -16.0138 -DE/DX = 0.0 ! ! D142 D(19,6,17,9) -169.9502 -DE/DX = 0.0 ! ! D143 D(19,6,17,15) -133.4371 -DE/DX = 0.0 ! ! D144 D(3,8,9,15) 44.6774 -DE/DX = 0.0 ! ! D145 D(3,8,9,17) 76.0918 -DE/DX = 0.0 ! ! D146 D(3,8,9,18) 23.8703 -DE/DX = 0.0 ! ! D147 D(5,8,9,15) -82.062 -DE/DX = 0.0 ! ! D148 D(5,8,9,17) -50.6476 -DE/DX = 0.0 ! ! D149 D(5,8,9,18) -102.8691 -DE/DX = 0.0 ! ! D150 D(10,8,9,15) 159.4439 -DE/DX = 0.0 ! ! D151 D(10,8,9,17) -169.1417 -DE/DX = 0.0 ! ! D152 D(10,8,9,18) 138.6368 -DE/DX = 0.0 ! ! D153 D(13,8,9,15) 2.9107 -DE/DX = 0.0 ! ! D154 D(13,8,9,17) 34.3252 -DE/DX = 0.0 ! ! D155 D(13,8,9,18) -17.8963 -DE/DX = 0.0 ! ! D156 D(5,8,13,4) -88.8517 -DE/DX = 0.0 ! ! D157 D(5,8,13,11) -151.1991 -DE/DX = 0.0 ! ! D158 D(5,8,13,14) -0.0066 -DE/DX = 0.0 ! ! D159 D(5,8,13,15) 107.3141 -DE/DX = 0.0 ! ! D160 D(5,8,13,20) -135.0709 -DE/DX = 0.0 ! ! D161 D(9,8,13,4) 158.9689 -DE/DX = 0.0 ! ! D162 D(9,8,13,11) 96.6215 -DE/DX = 0.0 ! ! D163 D(9,8,13,14) -112.186 -DE/DX = 0.0 ! ! D164 D(9,8,13,15) -4.8653 -DE/DX = 0.0 ! ! D165 D(9,8,13,20) 112.7496 -DE/DX = 0.0 ! ! D166 D(10,8,13,4) 49.4563 -DE/DX = 0.0 ! ! D167 D(10,8,13,11) -12.8912 -DE/DX = 0.0 ! ! D168 D(10,8,13,14) 138.3013 -DE/DX = 0.0 ! ! D169 D(10,8,13,15) -114.378 -DE/DX = 0.0 ! ! D170 D(10,8,13,20) 3.237 -DE/DX = 0.0 ! ! D171 D(8,9,15,3) -28.273 -DE/DX = 0.0 ! ! D172 D(8,9,15,13) -5.7388 -DE/DX = 0.0 ! ! D173 D(8,9,17,6) 52.5128 -DE/DX = 0.0 ! ! D174 D(8,9,17,16) 16.0051 -DE/DX = 0.0 ! ! D175 D(18,9,17,6) 169.9503 -DE/DX = 0.0 ! ! D176 D(18,9,17,16) 133.4426 -DE/DX = 0.0 ! ! D177 D(3,13,14,1) -25.1046 -DE/DX = 0.0 ! ! D178 D(3,13,14,2) -0.0049 -DE/DX = 0.0 ! ! D179 D(3,13,14,5) 26.845 -DE/DX = 0.0 ! ! D180 D(3,13,14,12) -0.4849 -DE/DX = 0.0 ! ! D181 D(3,13,14,16) 105.7753 -DE/DX = 0.0 ! ! D182 D(3,13,14,21) -104.3875 -DE/DX = 0.0 ! ! D183 D(4,13,14,1) -0.0104 -DE/DX = 0.0 ! ! D184 D(4,13,14,2) 25.0893 -DE/DX = 0.0 ! ! D185 D(4,13,14,5) 51.9392 -DE/DX = 0.0 ! ! D186 D(4,13,14,12) 24.6093 -DE/DX = 0.0 ! ! D187 D(4,13,14,16) 130.8695 -DE/DX = 0.0 ! ! D188 D(4,13,14,21) -79.2933 -DE/DX = 0.0 ! ! D189 D(8,13,14,1) -51.9461 -DE/DX = 0.0 ! ! D190 D(8,13,14,2) -26.8464 -DE/DX = 0.0 ! ! D191 D(8,13,14,5) 0.0035 -DE/DX = 0.0 ! ! D192 D(8,13,14,12) -27.3264 -DE/DX = 0.0 ! ! D193 D(8,13,14,16) 78.9338 -DE/DX = 0.0 ! ! D194 D(8,13,14,21) -131.229 -DE/DX = 0.0 ! ! D195 D(11,13,14,1) -24.6296 -DE/DX = 0.0 ! ! D196 D(11,13,14,2) 0.4701 -DE/DX = 0.0 ! ! D197 D(11,13,14,5) 27.32 -DE/DX = 0.0 ! ! D198 D(11,13,14,12) -0.0099 -DE/DX = 0.0 ! ! D199 D(11,13,14,16) 106.2503 -DE/DX = 0.0 ! ! D200 D(11,13,14,21) -103.9125 -DE/DX = 0.0 ! ! D201 D(15,13,14,1) -130.8625 -DE/DX = 0.0 ! ! D202 D(15,13,14,2) -105.7628 -DE/DX = 0.0 ! ! D203 D(15,13,14,5) -78.913 -DE/DX = 0.0 ! ! D204 D(15,13,14,12) -106.2428 -DE/DX = 0.0 ! ! D205 D(15,13,14,16) 0.0173 -DE/DX = 0.0 ! ! D206 D(15,13,14,21) 149.8546 -DE/DX = 0.0 ! ! D207 D(20,13,14,1) 79.2187 -DE/DX = 0.0 ! ! D208 D(20,13,14,2) 104.3185 -DE/DX = 0.0 ! ! D209 D(20,13,14,5) 131.1683 -DE/DX = 0.0 ! ! D210 D(20,13,14,12) 103.8385 -DE/DX = 0.0 ! ! D211 D(20,13,14,16) -149.9014 -DE/DX = 0.0 ! ! D212 D(20,13,14,21) -0.0642 -DE/DX = 0.0 ! ! D213 D(4,13,15,9) -14.2185 -DE/DX = 0.0 ! ! D214 D(4,13,15,17) -100.2178 -DE/DX = 0.0 ! ! D215 D(4,13,15,18) 78.5473 -DE/DX = 0.0 ! ! D216 D(8,13,15,9) 2.0814 -DE/DX = 0.0 ! ! D217 D(8,13,15,17) -83.918 -DE/DX = 0.0 ! ! D218 D(8,13,15,18) 94.8472 -DE/DX = 0.0 ! ! D219 D(11,13,15,9) -42.9951 -DE/DX = 0.0 ! ! D220 D(11,13,15,17) -128.9944 -DE/DX = 0.0 ! ! D221 D(11,13,15,18) 49.7707 -DE/DX = 0.0 ! ! D222 D(14,13,15,9) 90.25 -DE/DX = 0.0 ! ! D223 D(14,13,15,17) 4.2507 -DE/DX = 0.0 ! ! D224 D(14,13,15,18) -176.9842 -DE/DX = 0.0 ! ! D225 D(20,13,15,9) -117.2967 -DE/DX = 0.0 ! ! D226 D(20,13,15,17) 156.7039 -DE/DX = 0.0 ! ! D227 D(20,13,15,18) -24.5309 -DE/DX = 0.0 ! ! D228 D(1,14,16,6) 14.212 -DE/DX = 0.0 ! ! D229 D(1,14,16,17) 100.2227 -DE/DX = 0.0 ! ! D230 D(1,14,16,19) -78.5388 -DE/DX = 0.0 ! ! D231 D(5,14,16,6) -2.0815 -DE/DX = 0.0 ! ! D232 D(5,14,16,17) 83.9292 -DE/DX = 0.0 ! ! D233 D(5,14,16,19) -94.8323 -DE/DX = 0.0 ! ! D234 D(12,14,16,6) 43.0119 -DE/DX = 0.0 ! ! D235 D(12,14,16,17) 129.0226 -DE/DX = 0.0 ! ! D236 D(12,14,16,19) -49.7389 -DE/DX = 0.0 ! ! D237 D(13,14,16,6) -90.2908 -DE/DX = 0.0 ! ! D238 D(13,14,16,17) -4.2801 -DE/DX = 0.0 ! ! D239 D(13,14,16,19) 176.9584 -DE/DX = 0.0 ! ! D240 D(21,14,16,6) 117.3312 -DE/DX = 0.0 ! ! D241 D(21,14,16,17) -156.6581 -DE/DX = 0.0 ! ! D242 D(21,14,16,19) 24.5804 -DE/DX = 0.0 ! ! D243 D(3,15,17,6) 6.4926 -DE/DX = 0.0 ! ! D244 D(3,15,17,16) -61.3072 -DE/DX = 0.0 ! ! D245 D(13,15,17,6) 60.7965 -DE/DX = 0.0 ! ! D246 D(13,15,17,16) -7.0033 -DE/DX = 0.0 ! ! D247 D(18,15,17,6) -118.1015 -DE/DX = 0.0 ! ! D248 D(18,15,17,16) 174.0987 -DE/DX = 0.0 ! ! D249 D(2,16,17,9) -6.5188 -DE/DX = 0.0 ! ! D250 D(2,16,17,15) 61.29 -DE/DX = 0.0 ! ! D251 D(14,16,17,9) -60.7947 -DE/DX = 0.0 ! ! D252 D(14,16,17,15) 7.014 -DE/DX = 0.0 ! ! D253 D(19,16,17,9) 118.0998 -DE/DX = 0.0 ! ! D254 D(19,16,17,15) -174.0914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.402838 2.734485 0.000000 4 C 1.403427 2.402887 1.391384 0.000000 5 C 2.508817 1.514563 2.560277 2.912245 0.000000 6 H 3.394749 2.160252 3.337463 3.853020 1.093519 7 H 2.947708 2.107270 3.267500 3.448173 1.097922 8 C 2.912326 2.560335 1.514494 2.508885 1.558381 9 H 3.852853 3.337167 2.160200 3.394638 2.209913 10 H 3.448747 3.267999 2.107233 2.948221 2.181814 11 H 3.386807 3.813016 1.087452 2.148341 3.540925 12 H 2.148376 1.087469 3.813149 3.386879 2.219466 13 C 3.110612 3.010984 2.291317 2.777893 3.289955 14 C 2.777094 2.289540 3.011871 3.110760 2.939865 15 C 4.269587 3.840900 2.921087 3.877655 3.566040 16 C 3.877323 2.919865 3.841843 4.269921 3.027576 17 O 4.561619 3.719878 3.720880 4.561924 3.333124 18 O 5.195912 4.882057 3.402494 4.550330 4.413413 19 O 4.549967 3.401365 4.882837 5.196148 3.533499 20 H 3.425662 3.717947 2.550267 2.824509 4.153313 21 H 2.824251 2.549092 3.719141 3.426324 3.615882 22 H 1.087699 2.154277 3.379487 2.159398 3.482250 23 H 2.159368 3.379508 2.154206 1.087701 3.998764 6 7 8 9 10 6 H 0.000000 7 H 1.743443 0.000000 8 C 2.209892 2.181808 0.000000 9 H 2.366477 2.904974 1.093528 0.000000 10 H 2.904606 2.281116 1.097937 1.743443 0.000000 11 H 4.221615 4.216094 2.219499 2.502312 2.575796 12 H 2.502379 2.575545 3.540957 4.221409 4.216356 13 C 3.496770 4.351435 2.940630 2.986504 3.968652 14 C 2.986192 3.967632 3.289885 3.496499 4.351439 15 C 3.433393 4.629570 3.028131 2.529675 4.029925 16 C 2.529370 4.029280 3.566038 3.433167 4.629424 17 O 2.791593 4.354595 3.333357 2.791634 4.354688 18 O 4.301988 5.402688 3.534120 2.809403 4.354173 19 O 2.809005 4.353372 4.413300 4.301764 5.402305 20 H 4.504552 5.154747 3.616204 3.734991 4.523828 21 H 3.735004 4.523115 4.153612 4.504527 5.155200 22 H 4.299823 3.800401 3.998845 4.935076 4.483757 23 H 4.935260 4.483143 3.482340 4.299741 3.800972 11 12 13 14 15 11 H 0.000000 12 H 4.884659 0.000000 13 C 2.675202 3.738756 0.000000 14 C 3.739500 2.673681 1.397935 0.000000 15 C 3.068369 4.531155 1.479327 2.317788 0.000000 16 C 4.531919 3.067267 2.317753 1.479517 2.277195 17 O 4.142700 4.141846 2.330903 2.330977 1.400245 18 O 3.169085 5.652015 2.437413 3.494519 1.202146 19 O 5.652660 3.167933 3.494445 2.437484 3.414583 20 H 2.633306 4.473756 1.080106 2.216415 2.217384 21 H 4.474759 2.632113 2.216305 1.080139 3.319308 22 H 4.271782 2.477229 3.830951 3.347884 5.126896 23 H 2.477234 4.271836 3.348788 3.831315 4.543479 16 17 18 19 20 16 C 0.000000 17 O 1.400105 0.000000 18 O 3.414529 2.272486 0.000000 19 O 1.202138 2.272442 4.485364 0.000000 20 H 3.319480 3.305170 2.814990 4.465709 0.000000 21 H 2.217443 3.305047 4.465582 2.814941 2.679372 22 H 4.543052 5.400510 6.089571 5.095227 3.979883 23 H 5.127399 5.400942 5.095691 6.089971 3.033279 21 22 23 21 H 0.000000 22 H 3.032786 0.000000 23 H 3.980740 2.479533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958848 0.8576953 0.6606474 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\30-Oct-2 012\0\\# freq b3lyp/6-31g(d) opt=noeigen\\MS_EXO_TS_UNFROZEN_DFT_FREQ\ \0,1\C,2.332681,-0.702004,-0.701425\C,1.409652,-1.367322,0.099581\C,1. 411096,1.367163,0.100359\C,2.333267,0.701423,-0.701103\C,1.03453,-0.77 9408,1.444029\H,0.079732,-1.183257,1.791953\H,1.783121,-1.141109,2.161 118\C,1.034942,0.778973,1.444321\H,0.080172,1.18322,1.791888\H,1.78333 4,1.140007,2.161977\H,1.285103,2.442257,-0.00381\H,1.283407,-2.442402, -0.004605\C,-0.413859,0.698964,-1.113389\C,-0.413729,-0.698971,-1.1130 95\C,-1.486131,1.138817,-0.194057\C,-1.486409,-1.138378,-0.193721\O,-2 .035951,0.000289,0.407722\O,-1.876673,2.242947,0.077105\O,-1.877141,-2 .242417,0.077504\H,-0.126459,1.339637,-1.934101\H,-0.127067,-1.339735, -1.934037\H,2.869774,-1.240127,-1.479271\H,2.870773,1.239406,-1.478763 \\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6793109\RMSD=4.486e-09\RM SF=8.166e-06\Dipole=2.0871394,-0.0004921,-0.6418599\Quadrupole=-3.1316 634,-3.4060026,6.537666,0.0022726,1.3374404,0.0019769\PG=C01 [X(C10H10 O3)]\\@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 7 minutes 19.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 17:18:03 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------------------- MS_EXO_TS_UNFROZEN_DFT_FREQ --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.332681,-0.702004,-0.701425 C,0,1.409652,-1.367322,0.099581 C,0,1.411096,1.367163,0.100359 C,0,2.333267,0.701423,-0.701103 C,0,1.03453,-0.779408,1.444029 H,0,0.079732,-1.183257,1.791953 H,0,1.783121,-1.141109,2.161118 C,0,1.034942,0.778973,1.444321 H,0,0.080172,1.18322,1.791888 H,0,1.783334,1.140007,2.161977 H,0,1.285103,2.442257,-0.00381 H,0,1.283407,-2.442402,-0.004605 C,0,-0.413859,0.698964,-1.113389 C,0,-0.413729,-0.698971,-1.113095 C,0,-1.486131,1.138817,-0.194057 C,0,-1.486409,-1.138378,-0.193721 O,0,-2.035951,0.000289,0.407722 O,0,-1.876673,2.242947,0.077105 O,0,-1.877141,-2.242417,0.077504 H,0,-0.126459,1.339637,-1.934101 H,0,-0.127067,-1.339735,-1.934037 H,0,2.869774,-1.240127,-1.479271 H,0,2.870773,1.239406,-1.478763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.7771 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8243 calculate D2E/DX2 analytically ! ! R5 R(1,22) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.2895 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.9199 calculate D2E/DX2 analytically ! ! R10 R(2,21) 2.5491 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.5145 calculate D2E/DX2 analytically ! ! R13 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.2913 calculate D2E/DX2 analytically ! ! R15 R(3,15) 2.9211 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.5503 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.7779 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.8245 calculate D2E/DX2 analytically ! ! R19 R(4,23) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(5,7) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(5,8) 1.5584 calculate D2E/DX2 analytically ! ! R23 R(5,14) 2.9399 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.5294 calculate D2E/DX2 analytically ! ! R25 R(6,17) 2.7916 calculate D2E/DX2 analytically ! ! R26 R(6,19) 2.809 calculate D2E/DX2 analytically ! ! R27 R(8,9) 1.0935 calculate D2E/DX2 analytically ! ! R28 R(8,10) 1.0979 calculate D2E/DX2 analytically ! ! R29 R(8,13) 2.9406 calculate D2E/DX2 analytically ! ! R30 R(9,15) 2.5297 calculate D2E/DX2 analytically ! ! R31 R(9,17) 2.7916 calculate D2E/DX2 analytically ! ! R32 R(9,18) 2.8094 calculate D2E/DX2 analytically ! ! R33 R(11,13) 2.6752 calculate D2E/DX2 analytically ! ! R34 R(12,14) 2.6737 calculate D2E/DX2 analytically ! ! R35 R(13,14) 1.3979 calculate D2E/DX2 analytically ! ! R36 R(13,15) 1.4793 calculate D2E/DX2 analytically ! ! R37 R(13,20) 1.0801 calculate D2E/DX2 analytically ! ! R38 R(14,16) 1.4795 calculate D2E/DX2 analytically ! ! R39 R(14,21) 1.0801 calculate D2E/DX2 analytically ! ! R40 R(15,17) 1.4002 calculate D2E/DX2 analytically ! ! R41 R(15,18) 1.2021 calculate D2E/DX2 analytically ! ! R42 R(16,17) 1.4001 calculate D2E/DX2 analytically ! ! R43 R(16,19) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.573 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.1762 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 89.963 calculate D2E/DX2 analytically ! ! A4 A(4,1,21) 103.0775 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 119.6495 calculate D2E/DX2 analytically ! ! A6 A(14,1,22) 112.5112 calculate D2E/DX2 analytically ! ! A7 A(21,1,22) 90.3572 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 119.3199 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 119.6397 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 124.237 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 116.1067 calculate D2E/DX2 analytically ! ! A12 A(5,2,16) 79.2266 calculate D2E/DX2 analytically ! ! A13 A(5,2,21) 123.6875 calculate D2E/DX2 analytically ! ! A14 A(12,2,16) 87.2916 calculate D2E/DX2 analytically ! ! A15 A(12,2,21) 82.1998 calculate D2E/DX2 analytically ! ! A16 A(16,2,21) 47.2406 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 119.3369 calculate D2E/DX2 analytically ! ! A18 A(4,3,11) 119.6465 calculate D2E/DX2 analytically ! ! A19 A(4,3,15) 124.1872 calculate D2E/DX2 analytically ! ! A20 A(8,3,11) 116.116 calculate D2E/DX2 analytically ! ! A21 A(8,3,15) 79.2071 calculate D2E/DX2 analytically ! ! A22 A(8,3,20) 123.6408 calculate D2E/DX2 analytically ! ! A23 A(11,3,15) 87.2897 calculate D2E/DX2 analytically ! ! A24 A(11,3,20) 82.2067 calculate D2E/DX2 analytically ! ! A25 A(15,3,20) 47.217 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 118.5763 calculate D2E/DX2 analytically ! ! A27 A(1,4,13) 89.9237 calculate D2E/DX2 analytically ! ! A28 A(1,4,20) 103.0318 calculate D2E/DX2 analytically ! ! A29 A(1,4,23) 119.6465 calculate D2E/DX2 analytically ! ! A30 A(3,4,23) 120.1783 calculate D2E/DX2 analytically ! ! A31 A(13,4,23) 112.5209 calculate D2E/DX2 analytically ! ! A32 A(20,4,23) 90.3714 calculate D2E/DX2 analytically ! ! A33 A(2,5,6) 110.8138 calculate D2E/DX2 analytically ! ! A34 A(2,5,7) 106.4406 calculate D2E/DX2 analytically ! ! A35 A(2,5,8) 112.8472 calculate D2E/DX2 analytically ! ! A36 A(6,5,7) 105.4179 calculate D2E/DX2 analytically ! ! A37 A(6,5,8) 111.6837 calculate D2E/DX2 analytically ! ! A38 A(6,5,14) 81.7621 calculate D2E/DX2 analytically ! ! A39 A(7,5,8) 109.2165 calculate D2E/DX2 analytically ! ! A40 A(7,5,14) 155.9235 calculate D2E/DX2 analytically ! ! A41 A(8,5,14) 88.449 calculate D2E/DX2 analytically ! ! A42 A(5,6,16) 106.5172 calculate D2E/DX2 analytically ! ! A43 A(5,6,17) 110.3279 calculate D2E/DX2 analytically ! ! A44 A(5,6,19) 123.5957 calculate D2E/DX2 analytically ! ! A45 A(17,6,19) 47.875 calculate D2E/DX2 analytically ! ! A46 A(3,8,5) 112.8471 calculate D2E/DX2 analytically ! ! A47 A(3,8,9) 110.8139 calculate D2E/DX2 analytically ! ! A48 A(3,8,10) 106.4414 calculate D2E/DX2 analytically ! ! A49 A(5,8,9) 111.6848 calculate D2E/DX2 analytically ! ! A50 A(5,8,10) 109.2161 calculate D2E/DX2 analytically ! ! A51 A(5,8,13) 88.4241 calculate D2E/DX2 analytically ! ! A52 A(9,8,10) 105.4163 calculate D2E/DX2 analytically ! ! A53 A(9,8,13) 81.7405 calculate D2E/DX2 analytically ! ! A54 A(10,8,13) 155.9658 calculate D2E/DX2 analytically ! ! A55 A(8,9,15) 106.5345 calculate D2E/DX2 analytically ! ! A56 A(8,9,17) 110.3405 calculate D2E/DX2 analytically ! ! A57 A(8,9,18) 123.6138 calculate D2E/DX2 analytically ! ! A58 A(17,9,18) 47.872 calculate D2E/DX2 analytically ! ! A59 A(3,13,14) 106.944 calculate D2E/DX2 analytically ! ! A60 A(4,13,8) 51.9505 calculate D2E/DX2 analytically ! ! A61 A(4,13,11) 46.3557 calculate D2E/DX2 analytically ! ! A62 A(4,13,14) 90.0437 calculate D2E/DX2 analytically ! ! A63 A(4,13,15) 128.6317 calculate D2E/DX2 analytically ! ! A64 A(8,13,11) 46.2607 calculate D2E/DX2 analytically ! ! A65 A(8,13,14) 91.546 calculate D2E/DX2 analytically ! ! A66 A(8,13,15) 78.9595 calculate D2E/DX2 analytically ! ! A67 A(8,13,20) 120.9083 calculate D2E/DX2 analytically ! ! A68 A(11,13,14) 130.655 calculate D2E/DX2 analytically ! ! A69 A(11,13,15) 90.5051 calculate D2E/DX2 analytically ! ! A70 A(11,13,20) 76.0923 calculate D2E/DX2 analytically ! ! A71 A(14,13,15) 107.2937 calculate D2E/DX2 analytically ! ! A72 A(14,13,20) 126.391 calculate D2E/DX2 analytically ! ! A73 A(15,13,20) 119.2558 calculate D2E/DX2 analytically ! ! A74 A(1,14,5) 51.9642 calculate D2E/DX2 analytically ! ! A75 A(1,14,12) 46.3767 calculate D2E/DX2 analytically ! ! A76 A(1,14,13) 90.0696 calculate D2E/DX2 analytically ! ! A77 A(1,14,16) 128.6507 calculate D2E/DX2 analytically ! ! A78 A(2,14,13) 106.9837 calculate D2E/DX2 analytically ! ! A79 A(5,14,12) 46.2782 calculate D2E/DX2 analytically ! ! A80 A(5,14,13) 91.581 calculate D2E/DX2 analytically ! ! A81 A(5,14,16) 78.9619 calculate D2E/DX2 analytically ! ! A82 A(5,14,21) 120.9382 calculate D2E/DX2 analytically ! ! A83 A(12,14,13) 130.709 calculate D2E/DX2 analytically ! ! A84 A(12,14,16) 90.5112 calculate D2E/DX2 analytically ! ! A85 A(12,14,21) 76.1029 calculate D2E/DX2 analytically ! ! A86 A(13,14,16) 107.2809 calculate D2E/DX2 analytically ! ! A87 A(13,14,21) 126.3765 calculate D2E/DX2 analytically ! ! A88 A(16,14,21) 119.2433 calculate D2E/DX2 analytically ! ! A89 A(3,15,9) 46.0037 calculate D2E/DX2 analytically ! ! A90 A(3,15,17) 114.1858 calculate D2E/DX2 analytically ! ! A91 A(3,15,18) 103.1608 calculate D2E/DX2 analytically ! ! A92 A(9,15,13) 92.5389 calculate D2E/DX2 analytically ! ! A93 A(13,15,17) 108.0553 calculate D2E/DX2 analytically ! ! A94 A(13,15,18) 130.4472 calculate D2E/DX2 analytically ! ! A95 A(17,15,18) 121.4862 calculate D2E/DX2 analytically ! ! A96 A(2,16,6) 46.0218 calculate D2E/DX2 analytically ! ! A97 A(2,16,17) 114.1997 calculate D2E/DX2 analytically ! ! A98 A(2,16,19) 103.1621 calculate D2E/DX2 analytically ! ! A99 A(6,16,14) 92.5321 calculate D2E/DX2 analytically ! ! A100 A(14,16,17) 108.0574 calculate D2E/DX2 analytically ! ! A101 A(14,16,19) 130.437 calculate D2E/DX2 analytically ! ! A102 A(17,16,19) 121.4942 calculate D2E/DX2 analytically ! ! A103 A(6,17,9) 50.1564 calculate D2E/DX2 analytically ! ! A104 A(6,17,15) 105.0843 calculate D2E/DX2 analytically ! ! A105 A(9,17,16) 105.0751 calculate D2E/DX2 analytically ! ! A106 A(15,17,16) 108.8161 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -35.6152 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 170.1951 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 61.4436 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 158.8573 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) 4.6676 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,16) -104.0839 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0146 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -49.5006 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,20) -67.5891 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) -165.6016 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,3) 49.5049 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,13) -0.0104 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,20) -18.0989 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,23) -116.1113 calculate D2E/DX2 analytically ! ! D15 D(21,1,4,3) 67.5959 calculate D2E/DX2 analytically ! ! D16 D(21,1,4,13) 18.0806 calculate D2E/DX2 analytically ! ! D17 D(21,1,4,20) -0.0079 calculate D2E/DX2 analytically ! ! D18 D(21,1,4,23) -98.0203 calculate D2E/DX2 analytically ! ! D19 D(22,1,4,3) 165.6201 calculate D2E/DX2 analytically ! ! D20 D(22,1,4,13) 116.1049 calculate D2E/DX2 analytically ! ! D21 D(22,1,4,20) 98.0164 calculate D2E/DX2 analytically ! ! D22 D(22,1,4,23) 0.0039 calculate D2E/DX2 analytically ! ! D23 D(4,1,14,5) -91.9323 calculate D2E/DX2 analytically ! ! D24 D(4,1,14,12) -154.1151 calculate D2E/DX2 analytically ! ! D25 D(4,1,14,13) 0.0206 calculate D2E/DX2 analytically ! ! D26 D(4,1,14,16) -112.3963 calculate D2E/DX2 analytically ! ! D27 D(22,1,14,5) 145.7083 calculate D2E/DX2 analytically ! ! D28 D(22,1,14,12) 83.5255 calculate D2E/DX2 analytically ! ! D29 D(22,1,14,13) -122.3388 calculate D2E/DX2 analytically ! ! D30 D(22,1,14,16) 125.2444 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,6) 159.8103 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,7) -86.0654 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,8) 33.7174 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,6) -45.1138 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,7) 69.0104 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,8) -171.2067 calculate D2E/DX2 analytically ! ! D37 D(16,2,5,6) 36.4441 calculate D2E/DX2 analytically ! ! D38 D(16,2,5,7) 150.5684 calculate D2E/DX2 analytically ! ! D39 D(16,2,5,8) -89.6488 calculate D2E/DX2 analytically ! ! D40 D(21,2,5,6) 53.2247 calculate D2E/DX2 analytically ! ! D41 D(21,2,5,7) 167.3489 calculate D2E/DX2 analytically ! ! D42 D(21,2,5,8) -72.8682 calculate D2E/DX2 analytically ! ! D43 D(1,2,16,6) -137.7464 calculate D2E/DX2 analytically ! ! D44 D(1,2,16,17) -81.4708 calculate D2E/DX2 analytically ! ! D45 D(1,2,16,19) 144.638 calculate D2E/DX2 analytically ! ! D46 D(5,2,16,6) -19.4874 calculate D2E/DX2 analytically ! ! D47 D(5,2,16,17) 36.7883 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,19) -97.1029 calculate D2E/DX2 analytically ! ! D49 D(12,2,16,6) 97.7347 calculate D2E/DX2 analytically ! ! D50 D(12,2,16,17) 154.0104 calculate D2E/DX2 analytically ! ! D51 D(12,2,16,19) 20.1192 calculate D2E/DX2 analytically ! ! D52 D(21,2,16,6) 179.6109 calculate D2E/DX2 analytically ! ! D53 D(21,2,16,17) -124.1135 calculate D2E/DX2 analytically ! ! D54 D(21,2,16,19) 101.9953 calculate D2E/DX2 analytically ! ! D55 D(14,2,21,1) 109.662 calculate D2E/DX2 analytically ! ! D56 D(8,3,4,1) 35.5804 calculate D2E/DX2 analytically ! ! D57 D(8,3,4,23) -158.8821 calculate D2E/DX2 analytically ! ! D58 D(11,3,4,1) -170.1457 calculate D2E/DX2 analytically ! ! D59 D(11,3,4,23) -4.6082 calculate D2E/DX2 analytically ! ! D60 D(15,3,4,1) -61.4322 calculate D2E/DX2 analytically ! ! D61 D(15,3,4,23) 104.1054 calculate D2E/DX2 analytically ! ! D62 D(4,3,8,5) -33.6641 calculate D2E/DX2 analytically ! ! D63 D(4,3,8,9) -159.7584 calculate D2E/DX2 analytically ! ! D64 D(4,3,8,10) 86.1188 calculate D2E/DX2 analytically ! ! D65 D(11,3,8,5) 171.1794 calculate D2E/DX2 analytically ! ! D66 D(11,3,8,9) 45.0851 calculate D2E/DX2 analytically ! ! D67 D(11,3,8,10) -69.0377 calculate D2E/DX2 analytically ! ! D68 D(15,3,8,5) 89.6364 calculate D2E/DX2 analytically ! ! D69 D(15,3,8,9) -36.458 calculate D2E/DX2 analytically ! ! D70 D(15,3,8,10) -150.5808 calculate D2E/DX2 analytically ! ! D71 D(20,3,8,5) 72.8524 calculate D2E/DX2 analytically ! ! D72 D(20,3,8,9) -53.2419 calculate D2E/DX2 analytically ! ! D73 D(20,3,8,10) -167.3647 calculate D2E/DX2 analytically ! ! D74 D(4,3,15,9) 137.7573 calculate D2E/DX2 analytically ! ! D75 D(4,3,15,17) 81.5063 calculate D2E/DX2 analytically ! ! D76 D(4,3,15,18) -144.6248 calculate D2E/DX2 analytically ! ! D77 D(8,3,15,9) 19.498 calculate D2E/DX2 analytically ! ! D78 D(8,3,15,17) -36.753 calculate D2E/DX2 analytically ! ! D79 D(8,3,15,18) 97.1159 calculate D2E/DX2 analytically ! ! D80 D(11,3,15,9) -97.7371 calculate D2E/DX2 analytically ! ! D81 D(11,3,15,17) -153.9881 calculate D2E/DX2 analytically ! ! D82 D(11,3,15,18) -20.1192 calculate D2E/DX2 analytically ! ! D83 D(20,3,15,9) -179.6225 calculate D2E/DX2 analytically ! ! D84 D(20,3,15,17) 124.1266 calculate D2E/DX2 analytically ! ! D85 D(20,3,15,18) -102.0046 calculate D2E/DX2 analytically ! ! D86 D(1,4,13,8) 91.9497 calculate D2E/DX2 analytically ! ! D87 D(1,4,13,11) 154.1246 calculate D2E/DX2 analytically ! ! D88 D(1,4,13,14) 0.0206 calculate D2E/DX2 analytically ! ! D89 D(1,4,13,15) 112.4256 calculate D2E/DX2 analytically ! ! D90 D(23,4,13,8) -145.711 calculate D2E/DX2 analytically ! ! D91 D(23,4,13,11) -83.5361 calculate D2E/DX2 analytically ! ! D92 D(23,4,13,14) 122.3599 calculate D2E/DX2 analytically ! ! D93 D(23,4,13,15) -125.2351 calculate D2E/DX2 analytically ! ! D94 D(13,4,20,3) 60.4702 calculate D2E/DX2 analytically ! ! D95 D(2,5,6,16) -44.6405 calculate D2E/DX2 analytically ! ! D96 D(2,5,6,17) -76.0492 calculate D2E/DX2 analytically ! ! D97 D(2,5,6,19) -23.8301 calculate D2E/DX2 analytically ! ! D98 D(7,5,6,16) -159.4069 calculate D2E/DX2 analytically ! ! D99 D(7,5,6,17) 169.1845 calculate D2E/DX2 analytically ! ! D100 D(7,5,6,19) -138.5965 calculate D2E/DX2 analytically ! ! D101 D(8,5,6,16) 82.0981 calculate D2E/DX2 analytically ! ! D102 D(8,5,6,17) 50.6895 calculate D2E/DX2 analytically ! ! D103 D(8,5,6,19) 102.9085 calculate D2E/DX2 analytically ! ! D104 D(14,5,6,16) -2.911 calculate D2E/DX2 analytically ! ! D105 D(14,5,6,17) -34.3196 calculate D2E/DX2 analytically ! ! D106 D(14,5,6,19) 17.8994 calculate D2E/DX2 analytically ! ! D107 D(2,5,8,3) -0.0314 calculate D2E/DX2 analytically ! ! D108 D(2,5,8,9) 125.5944 calculate D2E/DX2 analytically ! ! D109 D(2,5,8,10) -118.2026 calculate D2E/DX2 analytically ! ! D110 D(2,5,8,13) 45.1262 calculate D2E/DX2 analytically ! ! D111 D(6,5,8,3) -125.6563 calculate D2E/DX2 analytically ! ! D112 D(6,5,8,9) -0.0305 calculate D2E/DX2 analytically ! ! D113 D(6,5,8,10) 116.1725 calculate D2E/DX2 analytically ! ! D114 D(6,5,8,13) -80.4986 calculate D2E/DX2 analytically ! ! D115 D(7,5,8,3) 118.139 calculate D2E/DX2 analytically ! ! D116 D(7,5,8,9) -116.2352 calculate D2E/DX2 analytically ! ! D117 D(7,5,8,10) -0.0321 calculate D2E/DX2 analytically ! ! D118 D(7,5,8,13) 163.2967 calculate D2E/DX2 analytically ! ! D119 D(14,5,8,3) -45.1545 calculate D2E/DX2 analytically ! ! D120 D(14,5,8,9) 80.4713 calculate D2E/DX2 analytically ! ! D121 D(14,5,8,10) -163.3257 calculate D2E/DX2 analytically ! ! D122 D(14,5,8,13) 0.0031 calculate D2E/DX2 analytically ! ! D123 D(6,5,14,1) -158.9831 calculate D2E/DX2 analytically ! ! D124 D(6,5,14,12) -96.6214 calculate D2E/DX2 analytically ! ! D125 D(6,5,14,13) 112.1656 calculate D2E/DX2 analytically ! ! D126 D(6,5,14,16) 4.8649 calculate D2E/DX2 analytically ! ! D127 D(6,5,14,21) -112.7395 calculate D2E/DX2 analytically ! ! D128 D(7,5,14,1) -49.443 calculate D2E/DX2 analytically ! ! D129 D(7,5,14,12) 12.9187 calculate D2E/DX2 analytically ! ! D130 D(7,5,14,13) -138.2943 calculate D2E/DX2 analytically ! ! D131 D(7,5,14,16) 114.405 calculate D2E/DX2 analytically ! ! D132 D(7,5,14,21) -3.1994 calculate D2E/DX2 analytically ! ! D133 D(8,5,14,1) 88.8447 calculate D2E/DX2 analytically ! ! D134 D(8,5,14,12) 151.2064 calculate D2E/DX2 analytically ! ! D135 D(8,5,14,13) -0.0066 calculate D2E/DX2 analytically ! ! D136 D(8,5,14,16) -107.3073 calculate D2E/DX2 analytically ! ! D137 D(8,5,14,21) 135.0882 calculate D2E/DX2 analytically ! ! D138 D(5,6,16,2) 28.2578 calculate D2E/DX2 analytically ! ! D139 D(5,6,16,14) 5.7372 calculate D2E/DX2 analytically ! ! D140 D(5,6,17,9) -52.5269 calculate D2E/DX2 analytically ! ! D141 D(5,6,17,15) -16.0138 calculate D2E/DX2 analytically ! ! D142 D(19,6,17,9) -169.9502 calculate D2E/DX2 analytically ! ! D143 D(19,6,17,15) -133.4371 calculate D2E/DX2 analytically ! ! D144 D(3,8,9,15) 44.6774 calculate D2E/DX2 analytically ! ! D145 D(3,8,9,17) 76.0918 calculate D2E/DX2 analytically ! ! D146 D(3,8,9,18) 23.8703 calculate D2E/DX2 analytically ! ! D147 D(5,8,9,15) -82.062 calculate D2E/DX2 analytically ! ! D148 D(5,8,9,17) -50.6476 calculate D2E/DX2 analytically ! ! D149 D(5,8,9,18) -102.8691 calculate D2E/DX2 analytically ! ! D150 D(10,8,9,15) 159.4439 calculate D2E/DX2 analytically ! ! D151 D(10,8,9,17) -169.1417 calculate D2E/DX2 analytically ! ! D152 D(10,8,9,18) 138.6368 calculate D2E/DX2 analytically ! ! D153 D(13,8,9,15) 2.9107 calculate D2E/DX2 analytically ! ! D154 D(13,8,9,17) 34.3252 calculate D2E/DX2 analytically ! ! D155 D(13,8,9,18) -17.8963 calculate D2E/DX2 analytically ! ! D156 D(5,8,13,4) -88.8517 calculate D2E/DX2 analytically ! ! D157 D(5,8,13,11) -151.1991 calculate D2E/DX2 analytically ! ! D158 D(5,8,13,14) -0.0066 calculate D2E/DX2 analytically ! ! D159 D(5,8,13,15) 107.3141 calculate D2E/DX2 analytically ! ! D160 D(5,8,13,20) -135.0709 calculate D2E/DX2 analytically ! ! D161 D(9,8,13,4) 158.9689 calculate D2E/DX2 analytically ! ! D162 D(9,8,13,11) 96.6215 calculate D2E/DX2 analytically ! ! D163 D(9,8,13,14) -112.186 calculate D2E/DX2 analytically ! ! D164 D(9,8,13,15) -4.8653 calculate D2E/DX2 analytically ! ! D165 D(9,8,13,20) 112.7496 calculate D2E/DX2 analytically ! ! D166 D(10,8,13,4) 49.4563 calculate D2E/DX2 analytically ! ! D167 D(10,8,13,11) -12.8912 calculate D2E/DX2 analytically ! ! D168 D(10,8,13,14) 138.3013 calculate D2E/DX2 analytically ! ! D169 D(10,8,13,15) -114.378 calculate D2E/DX2 analytically ! ! D170 D(10,8,13,20) 3.237 calculate D2E/DX2 analytically ! ! D171 D(8,9,15,3) -28.273 calculate D2E/DX2 analytically ! ! D172 D(8,9,15,13) -5.7388 calculate D2E/DX2 analytically ! ! D173 D(8,9,17,6) 52.5128 calculate D2E/DX2 analytically ! ! D174 D(8,9,17,16) 16.0051 calculate D2E/DX2 analytically ! ! D175 D(18,9,17,6) 169.9503 calculate D2E/DX2 analytically ! ! D176 D(18,9,17,16) 133.4426 calculate D2E/DX2 analytically ! ! D177 D(3,13,14,1) -25.1046 calculate D2E/DX2 analytically ! ! D178 D(3,13,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D179 D(3,13,14,5) 26.845 calculate D2E/DX2 analytically ! ! D180 D(3,13,14,12) -0.4849 calculate D2E/DX2 analytically ! ! D181 D(3,13,14,16) 105.7753 calculate D2E/DX2 analytically ! ! D182 D(3,13,14,21) -104.3875 calculate D2E/DX2 analytically ! ! D183 D(4,13,14,1) -0.0104 calculate D2E/DX2 analytically ! ! D184 D(4,13,14,2) 25.0893 calculate D2E/DX2 analytically ! ! D185 D(4,13,14,5) 51.9392 calculate D2E/DX2 analytically ! ! D186 D(4,13,14,12) 24.6093 calculate D2E/DX2 analytically ! ! D187 D(4,13,14,16) 130.8695 calculate D2E/DX2 analytically ! ! D188 D(4,13,14,21) -79.2933 calculate D2E/DX2 analytically ! ! D189 D(8,13,14,1) -51.9461 calculate D2E/DX2 analytically ! ! D190 D(8,13,14,2) -26.8464 calculate D2E/DX2 analytically ! ! D191 D(8,13,14,5) 0.0035 calculate D2E/DX2 analytically ! ! D192 D(8,13,14,12) -27.3264 calculate D2E/DX2 analytically ! ! D193 D(8,13,14,16) 78.9338 calculate D2E/DX2 analytically ! ! D194 D(8,13,14,21) -131.229 calculate D2E/DX2 analytically ! ! D195 D(11,13,14,1) -24.6296 calculate D2E/DX2 analytically ! ! D196 D(11,13,14,2) 0.4701 calculate D2E/DX2 analytically ! ! D197 D(11,13,14,5) 27.32 calculate D2E/DX2 analytically ! ! D198 D(11,13,14,12) -0.0099 calculate D2E/DX2 analytically ! ! D199 D(11,13,14,16) 106.2503 calculate D2E/DX2 analytically ! ! D200 D(11,13,14,21) -103.9125 calculate D2E/DX2 analytically ! ! D201 D(15,13,14,1) -130.8625 calculate D2E/DX2 analytically ! ! D202 D(15,13,14,2) -105.7628 calculate D2E/DX2 analytically ! ! D203 D(15,13,14,5) -78.913 calculate D2E/DX2 analytically ! ! D204 D(15,13,14,12) -106.2428 calculate D2E/DX2 analytically ! ! D205 D(15,13,14,16) 0.0173 calculate D2E/DX2 analytically ! ! D206 D(15,13,14,21) 149.8546 calculate D2E/DX2 analytically ! ! D207 D(20,13,14,1) 79.2187 calculate D2E/DX2 analytically ! ! D208 D(20,13,14,2) 104.3185 calculate D2E/DX2 analytically ! ! D209 D(20,13,14,5) 131.1683 calculate D2E/DX2 analytically ! ! D210 D(20,13,14,12) 103.8385 calculate D2E/DX2 analytically ! ! D211 D(20,13,14,16) -149.9014 calculate D2E/DX2 analytically ! ! D212 D(20,13,14,21) -0.0642 calculate D2E/DX2 analytically ! ! D213 D(4,13,15,9) -14.2185 calculate D2E/DX2 analytically ! ! D214 D(4,13,15,17) -100.2178 calculate D2E/DX2 analytically ! ! D215 D(4,13,15,18) 78.5473 calculate D2E/DX2 analytically ! ! D216 D(8,13,15,9) 2.0814 calculate D2E/DX2 analytically ! ! D217 D(8,13,15,17) -83.918 calculate D2E/DX2 analytically ! ! D218 D(8,13,15,18) 94.8472 calculate D2E/DX2 analytically ! ! D219 D(11,13,15,9) -42.9951 calculate D2E/DX2 analytically ! ! D220 D(11,13,15,17) -128.9944 calculate D2E/DX2 analytically ! ! D221 D(11,13,15,18) 49.7707 calculate D2E/DX2 analytically ! ! D222 D(14,13,15,9) 90.25 calculate D2E/DX2 analytically ! ! D223 D(14,13,15,17) 4.2507 calculate D2E/DX2 analytically ! ! D224 D(14,13,15,18) -176.9842 calculate D2E/DX2 analytically ! ! D225 D(20,13,15,9) -117.2967 calculate D2E/DX2 analytically ! ! D226 D(20,13,15,17) 156.7039 calculate D2E/DX2 analytically ! ! D227 D(20,13,15,18) -24.5309 calculate D2E/DX2 analytically ! ! D228 D(1,14,16,6) 14.212 calculate D2E/DX2 analytically ! ! D229 D(1,14,16,17) 100.2227 calculate D2E/DX2 analytically ! ! D230 D(1,14,16,19) -78.5388 calculate D2E/DX2 analytically ! ! D231 D(5,14,16,6) -2.0815 calculate D2E/DX2 analytically ! ! D232 D(5,14,16,17) 83.9292 calculate D2E/DX2 analytically ! ! D233 D(5,14,16,19) -94.8323 calculate D2E/DX2 analytically ! ! D234 D(12,14,16,6) 43.0119 calculate D2E/DX2 analytically ! ! D235 D(12,14,16,17) 129.0226 calculate D2E/DX2 analytically ! ! D236 D(12,14,16,19) -49.7389 calculate D2E/DX2 analytically ! ! D237 D(13,14,16,6) -90.2908 calculate D2E/DX2 analytically ! ! D238 D(13,14,16,17) -4.2801 calculate D2E/DX2 analytically ! ! D239 D(13,14,16,19) 176.9584 calculate D2E/DX2 analytically ! ! D240 D(21,14,16,6) 117.3312 calculate D2E/DX2 analytically ! ! D241 D(21,14,16,17) -156.6581 calculate D2E/DX2 analytically ! ! D242 D(21,14,16,19) 24.5804 calculate D2E/DX2 analytically ! ! D243 D(3,15,17,6) 6.4926 calculate D2E/DX2 analytically ! ! D244 D(3,15,17,16) -61.3072 calculate D2E/DX2 analytically ! ! D245 D(13,15,17,6) 60.7965 calculate D2E/DX2 analytically ! ! D246 D(13,15,17,16) -7.0033 calculate D2E/DX2 analytically ! ! D247 D(18,15,17,6) -118.1015 calculate D2E/DX2 analytically ! ! D248 D(18,15,17,16) 174.0987 calculate D2E/DX2 analytically ! ! D249 D(2,16,17,9) -6.5188 calculate D2E/DX2 analytically ! ! D250 D(2,16,17,15) 61.29 calculate D2E/DX2 analytically ! ! D251 D(14,16,17,9) -60.7947 calculate D2E/DX2 analytically ! ! D252 D(14,16,17,15) 7.014 calculate D2E/DX2 analytically ! ! D253 D(19,16,17,9) 118.0998 calculate D2E/DX2 analytically ! ! D254 D(19,16,17,15) -174.0914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.402838 2.734485 0.000000 4 C 1.403427 2.402887 1.391384 0.000000 5 C 2.508817 1.514563 2.560277 2.912245 0.000000 6 H 3.394749 2.160252 3.337463 3.853020 1.093519 7 H 2.947708 2.107270 3.267500 3.448173 1.097922 8 C 2.912326 2.560335 1.514494 2.508885 1.558381 9 H 3.852853 3.337167 2.160200 3.394638 2.209913 10 H 3.448747 3.267999 2.107233 2.948221 2.181814 11 H 3.386807 3.813016 1.087452 2.148341 3.540925 12 H 2.148376 1.087469 3.813149 3.386879 2.219466 13 C 3.110612 3.010984 2.291317 2.777893 3.289955 14 C 2.777094 2.289540 3.011871 3.110760 2.939865 15 C 4.269587 3.840900 2.921087 3.877655 3.566040 16 C 3.877323 2.919865 3.841843 4.269921 3.027576 17 O 4.561619 3.719878 3.720880 4.561924 3.333124 18 O 5.195912 4.882057 3.402494 4.550330 4.413413 19 O 4.549967 3.401365 4.882837 5.196148 3.533499 20 H 3.425662 3.717947 2.550267 2.824509 4.153313 21 H 2.824251 2.549092 3.719141 3.426324 3.615882 22 H 1.087699 2.154277 3.379487 2.159398 3.482250 23 H 2.159368 3.379508 2.154206 1.087701 3.998764 6 7 8 9 10 6 H 0.000000 7 H 1.743443 0.000000 8 C 2.209892 2.181808 0.000000 9 H 2.366477 2.904974 1.093528 0.000000 10 H 2.904606 2.281116 1.097937 1.743443 0.000000 11 H 4.221615 4.216094 2.219499 2.502312 2.575796 12 H 2.502379 2.575545 3.540957 4.221409 4.216356 13 C 3.496770 4.351435 2.940630 2.986504 3.968652 14 C 2.986192 3.967632 3.289885 3.496499 4.351439 15 C 3.433393 4.629570 3.028131 2.529675 4.029925 16 C 2.529370 4.029280 3.566038 3.433167 4.629424 17 O 2.791593 4.354595 3.333357 2.791634 4.354688 18 O 4.301988 5.402688 3.534120 2.809403 4.354173 19 O 2.809005 4.353372 4.413300 4.301764 5.402305 20 H 4.504552 5.154747 3.616204 3.734991 4.523828 21 H 3.735004 4.523115 4.153612 4.504527 5.155200 22 H 4.299823 3.800401 3.998845 4.935076 4.483757 23 H 4.935260 4.483143 3.482340 4.299741 3.800972 11 12 13 14 15 11 H 0.000000 12 H 4.884659 0.000000 13 C 2.675202 3.738756 0.000000 14 C 3.739500 2.673681 1.397935 0.000000 15 C 3.068369 4.531155 1.479327 2.317788 0.000000 16 C 4.531919 3.067267 2.317753 1.479517 2.277195 17 O 4.142700 4.141846 2.330903 2.330977 1.400245 18 O 3.169085 5.652015 2.437413 3.494519 1.202146 19 O 5.652660 3.167933 3.494445 2.437484 3.414583 20 H 2.633306 4.473756 1.080106 2.216415 2.217384 21 H 4.474759 2.632113 2.216305 1.080139 3.319308 22 H 4.271782 2.477229 3.830951 3.347884 5.126896 23 H 2.477234 4.271836 3.348788 3.831315 4.543479 16 17 18 19 20 16 C 0.000000 17 O 1.400105 0.000000 18 O 3.414529 2.272486 0.000000 19 O 1.202138 2.272442 4.485364 0.000000 20 H 3.319480 3.305170 2.814990 4.465709 0.000000 21 H 2.217443 3.305047 4.465582 2.814941 2.679372 22 H 4.543052 5.400510 6.089571 5.095227 3.979883 23 H 5.127399 5.400942 5.095691 6.089971 3.033279 21 22 23 21 H 0.000000 22 H 3.032786 0.000000 23 H 3.980740 2.479533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958848 0.8576953 0.6606474 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1768000394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679310932 A.U. after 1 cycles Convg = 0.3026D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.02D-12 4.19D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.14D-15 1.11D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15156 -19.15154 -10.32739 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81604 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32355 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44884 0.45762 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56002 0.57677 0.58960 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69965 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98517 0.99971 1.00647 Alpha virt. eigenvalues -- 1.03244 1.07039 1.07687 1.10062 1.10350 Alpha virt. eigenvalues -- 1.13321 1.16471 1.17528 1.21533 1.22878 Alpha virt. eigenvalues -- 1.24038 1.27621 1.33208 1.35505 1.38810 Alpha virt. eigenvalues -- 1.38852 1.39708 1.43766 1.47164 1.47352 Alpha virt. eigenvalues -- 1.48140 1.50628 1.51623 1.60111 1.62372 Alpha virt. eigenvalues -- 1.68559 1.70754 1.71616 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80958 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85176 1.87090 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95139 1.95990 1.98228 1.98763 Alpha virt. eigenvalues -- 2.04131 2.04612 2.06701 2.09128 2.09858 Alpha virt. eigenvalues -- 2.14601 2.15957 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25857 2.28491 2.29266 2.30831 2.36274 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42317 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58302 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65991 2.67469 2.69512 2.70051 Alpha virt. eigenvalues -- 2.72315 2.81563 2.82335 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99703 3.02484 3.09366 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12095 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29800 4.37616 4.39943 4.48853 4.55245 Alpha virt. eigenvalues -- 4.58705 4.73815 4.97429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899226 0.538707 -0.039106 0.514863 -0.031820 0.003528 2 C 0.538707 4.979974 -0.022525 -0.039104 0.381298 -0.031120 3 C -0.039106 -0.022525 4.979627 0.538882 -0.033539 0.001460 4 C 0.514863 -0.039104 0.538882 4.898946 -0.029360 0.000808 5 C -0.031820 0.381298 -0.033539 -0.029360 5.081287 0.360091 6 H 0.003528 -0.031120 0.001460 0.000808 0.360091 0.544437 7 H -0.006108 -0.038401 0.001982 0.001711 0.376815 -0.035933 8 C -0.029371 -0.033535 0.381321 -0.031817 0.321504 -0.026268 9 H 0.000809 0.001457 -0.031105 0.003524 -0.026267 -0.008526 10 H 0.001708 0.001988 -0.038411 -0.006102 -0.032831 0.003825 11 H 0.006559 0.000205 0.364987 -0.039222 0.004806 -0.000129 12 H -0.039213 0.364978 0.000205 0.006561 -0.045508 -0.000897 13 C -0.028585 -0.016571 0.099009 -0.010229 -0.009496 0.000914 14 C -0.010325 0.099185 -0.016524 -0.028555 -0.004680 -0.008220 15 C 0.000411 -0.000147 -0.001977 0.000625 0.000602 -0.000192 16 C 0.000633 -0.002005 -0.000145 0.000412 -0.004084 0.007973 17 O -0.000002 -0.001349 -0.001344 -0.000002 0.001226 -0.000009 18 O 0.000003 0.000014 -0.000627 0.000156 0.000024 -0.000014 19 O 0.000157 -0.000621 0.000013 0.000003 -0.003716 0.004251 20 H -0.000017 0.000914 -0.010175 -0.004723 0.000096 -0.000021 21 H -0.004752 -0.010243 0.000916 -0.000017 0.000911 0.000149 22 H 0.370492 -0.048888 0.005577 -0.047976 0.005149 -0.000168 23 H -0.047989 0.005576 -0.048885 0.370492 -0.000144 0.000013 7 8 9 10 11 12 1 C -0.006108 -0.029371 0.000809 0.001708 0.006559 -0.039213 2 C -0.038401 -0.033535 0.001457 0.001988 0.000205 0.364978 3 C 0.001982 0.381321 -0.031105 -0.038411 0.364987 0.000205 4 C 0.001711 -0.031817 0.003524 -0.006102 -0.039222 0.006561 5 C 0.376815 0.321504 -0.026267 -0.032831 0.004806 -0.045508 6 H -0.035933 -0.026268 -0.008526 0.003825 -0.000129 -0.000897 7 H 0.572285 -0.032827 0.003828 -0.012211 -0.000103 -0.000813 8 C -0.032827 5.081281 0.360074 0.376813 -0.045514 0.004806 9 H 0.003828 0.360074 0.544451 -0.035940 -0.000900 -0.000129 10 H -0.012211 0.376813 -0.035940 0.572292 -0.000807 -0.000103 11 H -0.000103 -0.045514 -0.000900 -0.000807 0.562625 -0.000003 12 H -0.000813 0.004806 -0.000129 -0.000103 -0.000003 0.562655 13 C 0.000118 -0.004626 -0.008223 0.001863 -0.011788 0.001327 14 C 0.001867 -0.009477 0.000913 0.000118 0.001319 -0.011833 15 C -0.000058 -0.004078 0.007957 0.000185 -0.000328 -0.000007 16 C 0.000185 0.000598 -0.000193 -0.000058 -0.000007 -0.000331 17 O 0.000040 0.001216 -0.000001 0.000040 0.000042 0.000042 18 O -0.000001 -0.003708 0.004252 -0.000022 0.002157 0.000000 19 O -0.000021 0.000025 -0.000013 -0.000001 0.000000 0.002165 20 H 0.000005 0.000906 0.000148 -0.000035 -0.000682 -0.000033 21 H -0.000035 0.000096 -0.000021 0.000005 -0.000033 -0.000687 22 H -0.000045 -0.000144 0.000013 -0.000004 -0.000125 -0.006820 23 H -0.000004 0.005150 -0.000168 -0.000045 -0.006820 -0.000125 13 14 15 16 17 18 1 C -0.028585 -0.010325 0.000411 0.000633 -0.000002 0.000003 2 C -0.016571 0.099185 -0.000147 -0.002005 -0.001349 0.000014 3 C 0.099009 -0.016524 -0.001977 -0.000145 -0.001344 -0.000627 4 C -0.010229 -0.028555 0.000625 0.000412 -0.000002 0.000156 5 C -0.009496 -0.004680 0.000602 -0.004084 0.001226 0.000024 6 H 0.000914 -0.008220 -0.000192 0.007973 -0.000009 -0.000014 7 H 0.000118 0.001867 -0.000058 0.000185 0.000040 -0.000001 8 C -0.004626 -0.009477 -0.004078 0.000598 0.001216 -0.003708 9 H -0.008223 0.000913 0.007957 -0.000193 -0.000001 0.004252 10 H 0.001863 0.000118 0.000185 -0.000058 0.000040 -0.000022 11 H -0.011788 0.001319 -0.000328 -0.000007 0.000042 0.002157 12 H 0.001327 -0.011833 -0.000007 -0.000331 0.000042 0.000000 13 C 5.385354 0.356825 0.327448 -0.029125 -0.098226 -0.074050 14 C 0.356825 5.385644 -0.029123 0.327205 -0.098227 0.003831 15 C 0.327448 -0.029123 4.324057 -0.024532 0.209056 0.590948 16 C -0.029125 0.327205 -0.024532 4.324187 0.209149 -0.000008 17 O -0.098226 -0.098227 0.209056 0.209149 8.376163 -0.063855 18 O -0.074050 0.003831 0.590948 -0.000008 -0.063855 7.998522 19 O 0.003832 -0.074056 -0.000007 0.590904 -0.063851 -0.000030 20 H 0.365864 -0.031303 -0.029699 0.004091 0.002657 0.000188 21 H -0.031301 0.365877 0.004089 -0.029698 0.002656 -0.000034 22 H -0.000162 0.000790 0.000006 -0.000021 0.000000 0.000000 23 H 0.000790 -0.000162 -0.000021 0.000006 0.000000 -0.000001 19 20 21 22 23 1 C 0.000157 -0.000017 -0.004752 0.370492 -0.047989 2 C -0.000621 0.000914 -0.010243 -0.048888 0.005576 3 C 0.000013 -0.010175 0.000916 0.005577 -0.048885 4 C 0.000003 -0.004723 -0.000017 -0.047976 0.370492 5 C -0.003716 0.000096 0.000911 0.005149 -0.000144 6 H 0.004251 -0.000021 0.000149 -0.000168 0.000013 7 H -0.000021 0.000005 -0.000035 -0.000045 -0.000004 8 C 0.000025 0.000906 0.000096 -0.000144 0.005150 9 H -0.000013 0.000148 -0.000021 0.000013 -0.000168 10 H -0.000001 -0.000035 0.000005 -0.000004 -0.000045 11 H 0.000000 -0.000682 -0.000033 -0.000125 -0.006820 12 H 0.002165 -0.000033 -0.000687 -0.006820 -0.000125 13 C 0.003832 0.365864 -0.031301 -0.000162 0.000790 14 C -0.074056 -0.031303 0.365877 0.000790 -0.000162 15 C -0.000007 -0.029699 0.004089 0.000006 -0.000021 16 C 0.590904 0.004091 -0.029698 -0.000021 0.000006 17 O -0.063851 0.002657 0.002656 0.000000 0.000000 18 O -0.000030 0.000188 -0.000034 0.000000 -0.000001 19 O 7.998530 -0.000034 0.000191 -0.000001 0.000000 20 H -0.000034 0.528269 -0.002776 -0.000003 0.000775 21 H 0.000191 -0.002776 0.528296 0.000777 -0.000002 22 H -0.000001 -0.000003 0.000777 0.585929 -0.006812 23 H 0.000000 0.000775 -0.000002 -0.006812 0.585943 Mulliken atomic charges: 1 1 C -0.099808 2 C -0.129787 3 C -0.129618 4 C -0.099877 5 C -0.312365 6 H 0.184048 7 H 0.167723 8 C -0.312426 9 H 0.184060 10 H 0.167734 11 H 0.163758 12 H 0.163761 13 C -0.220961 14 C -0.221092 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457748 19 O -0.457718 20 H 0.175586 21 H 0.175637 22 H 0.142433 23 H 0.142429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042624 2 C 0.033974 3 C 0.034141 4 C 0.042553 5 C 0.039406 8 C 0.039368 13 C -0.045375 14 C -0.045455 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457748 19 O -0.457718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.068500 2 C 0.072960 3 C 0.073667 4 C -0.068672 5 C 0.047769 6 H 0.012507 7 H -0.011319 8 C 0.047551 9 H 0.012545 10 H -0.011289 11 H 0.003916 12 H 0.003971 13 C -0.130442 14 C -0.129193 15 C 1.097164 16 C 1.096621 17 O -0.751423 18 O -0.700700 19 O -0.700507 20 H 0.019824 21 H 0.019636 22 H 0.031962 23 H 0.031951 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036538 2 C 0.076930 3 C 0.077584 4 C -0.036721 5 C 0.048957 6 H 0.000000 7 H 0.000000 8 C 0.048807 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.110617 14 C -0.109557 15 C 1.097164 16 C 1.096621 17 O -0.751423 18 O -0.700700 19 O -0.700507 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.8835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3050 Y= -0.0013 Z= -1.6315 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4261 YY= -81.7951 ZZ= -68.4205 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2122 YY= -4.5812 ZZ= 8.7934 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6045 YYY= -0.0087 ZZZ= 0.8658 XYY= 26.9240 XXY= 0.0076 XXZ= -10.7841 XZZ= -0.2125 YZZ= -0.0012 YYZ= -4.0871 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8173 YYYY= -844.9395 ZZZZ= -410.8803 XXXY= 0.0055 XXXZ= -8.2174 YYYX= 0.0275 YYYZ= 0.0106 ZZZX= -4.2191 ZZZY= 0.0026 XXYY= -374.7031 XXZZ= -253.5920 YYZZ= -189.1884 XXYZ= 0.0032 YYXZ= -0.9353 ZZXY= -0.0010 N-N= 8.141768000394D+02 E-N=-3.055706605463D+03 KE= 6.071045679947D+02 Exact polarizability: 125.193 -0.009 122.747 -4.411 0.007 86.865 Approx polarizability: 224.845 -0.051 242.562 -7.528 0.026 134.570 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.6262 -13.8843 -11.7111 -0.0010 -0.0007 0.0003 Low frequencies --- 3.2147 53.3274 109.1042 ****** 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 -- -448.6261 53.2122 109.0996 Red. masses -- 7.7844 4.6182 5.9079 Frc consts -- 0.9231 0.0077 0.0414 IR Inten -- 5.4971 0.4098 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 0.12 0.09 0.05 2 6 0.33 -0.09 0.18 -0.10 0.04 0.11 0.26 -0.02 0.11 3 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.26 -0.02 -0.11 4 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 5 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 6 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 7 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 8 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 9 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.04 10 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 11 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 12 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 13 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 14 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 15 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 16 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 17 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 18 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 19 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 20 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 21 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 22 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 23 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 4 5 6 A A A Frequencies -- 135.7224 161.5911 181.6203 Red. masses -- 8.0308 6.4390 13.9079 Frc consts -- 0.0872 0.0991 0.2703 IR Inten -- 5.7014 0.2086 1.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 6 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 7 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 8 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 9 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 10 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 11 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 12 1 0.17 -0.01 0.05 -0.16 0.14 -0.17 -0.05 -0.01 0.01 13 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 14 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 15 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 16 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 17 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 18 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 19 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 20 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 21 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 22 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 23 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 7 8 9 A A A Frequencies -- 223.4797 237.9671 364.2415 Red. masses -- 1.8671 3.7385 3.1224 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1627 3.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 6 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 7 1 0.41 0.22 -0.10 -0.22 0.01 -0.03 0.32 0.00 -0.15 8 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 9 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 10 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 11 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 12 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 13 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 14 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 15 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 16 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 17 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 18 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 19 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 20 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 21 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 22 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 23 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 10 11 12 A A A Frequencies -- 406.8784 414.3190 527.9788 Red. masses -- 9.8414 5.9025 3.6649 Frc consts -- 0.9599 0.5970 0.6019 IR Inten -- 7.9794 0.1985 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 -0.07 0.00 -0.10 0.21 -0.13 0.03 2 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 4 6 0.06 0.00 0.08 0.07 0.00 0.10 -0.21 -0.13 -0.03 5 6 0.04 0.00 -0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 6 1 0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 -0.06 7 1 0.12 0.01 -0.11 0.08 0.12 -0.08 0.12 0.08 -0.26 8 6 0.04 0.00 -0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 9 1 0.08 0.00 0.08 -0.06 0.06 0.00 -0.09 0.06 0.06 10 1 0.12 -0.01 -0.11 -0.08 0.12 0.08 -0.12 0.08 0.26 11 1 -0.12 -0.01 -0.10 0.07 0.03 -0.01 0.03 -0.03 -0.07 12 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 13 6 -0.18 -0.03 0.09 0.26 0.02 0.26 -0.02 -0.01 0.01 14 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 15 6 -0.07 0.02 0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 16 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 17 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 18 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 19 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 20 1 -0.24 0.01 0.10 0.22 0.15 0.34 0.03 0.02 0.06 21 1 -0.24 -0.01 0.11 -0.22 0.15 -0.34 -0.03 0.02 -0.06 22 1 0.18 0.01 0.15 -0.14 0.04 -0.18 0.48 -0.07 0.18 23 1 0.18 -0.01 0.15 0.15 0.04 0.18 -0.48 -0.07 -0.18 13 14 15 A A A Frequencies -- 559.1831 592.3773 601.3868 Red. masses -- 3.5228 6.2092 4.8691 Frc consts -- 0.6490 1.2838 1.0375 IR Inten -- 0.1521 0.2001 10.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.21 0.15 0.03 -0.18 0.02 0.04 0.07 2 6 -0.13 0.05 0.02 0.01 0.33 0.02 -0.05 0.02 -0.01 3 6 0.13 0.06 -0.02 0.01 -0.33 0.02 0.05 0.02 0.01 4 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 -0.02 0.04 -0.07 5 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 -0.01 -0.02 0.01 6 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 0.03 -0.03 0.10 7 1 0.18 -0.07 -0.09 -0.14 -0.12 0.20 0.07 -0.01 -0.06 8 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 0.01 -0.03 -0.01 9 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 -0.03 -0.03 -0.10 10 1 -0.18 -0.06 0.09 -0.14 0.12 0.20 -0.07 -0.01 0.06 11 1 0.00 0.05 0.07 0.04 -0.32 0.09 -0.04 0.01 0.00 12 1 0.00 0.05 -0.07 0.04 0.32 0.09 0.04 0.01 0.00 13 6 0.00 0.06 0.06 -0.05 0.02 -0.04 0.21 -0.12 -0.04 14 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 -0.21 -0.12 0.04 15 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 0.15 0.11 -0.10 16 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 -0.15 0.11 0.10 17 8 0.00 -0.05 0.00 0.04 0.00 0.02 0.00 0.13 0.00 18 8 0.04 0.00 -0.06 0.00 0.09 0.02 -0.14 -0.06 0.12 19 8 -0.04 0.00 0.06 0.00 -0.09 0.02 0.14 -0.06 -0.12 20 1 -0.04 0.16 0.13 -0.08 -0.02 -0.09 0.40 -0.33 -0.13 21 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 -0.40 -0.32 0.13 22 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 0.10 0.00 0.16 23 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 -0.10 0.00 -0.16 16 17 18 A A A Frequencies -- 627.5841 708.6860 732.6145 Red. masses -- 9.6943 7.9184 5.8788 Frc consts -- 2.2496 2.3431 1.8590 IR Inten -- 3.0310 26.6692 5.3673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 2 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 4 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 5 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 6 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 0.01 -0.06 0.07 7 1 0.00 0.03 -0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 8 6 0.02 0.02 -0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 9 1 0.01 -0.05 -0.03 0.02 0.00 0.09 0.01 0.06 0.06 10 1 0.01 -0.03 -0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 11 1 0.13 0.14 0.05 0.15 0.04 0.08 -0.22 -0.08 -0.15 12 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 13 6 0.00 0.05 0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 14 6 0.00 -0.05 0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 15 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 0.29 0.07 0.28 16 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 0.28 -0.07 0.28 17 8 0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 18 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 19 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 20 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 21 1 0.25 0.22 -0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 22 1 0.04 0.07 0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 23 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 19 20 21 A A A Frequencies -- 744.3249 764.9871 827.1846 Red. masses -- 1.1994 7.0346 1.3153 Frc consts -- 0.3915 2.4255 0.5302 IR Inten -- 54.3616 5.7091 9.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 0.04 -0.03 -0.03 0.01 0.00 0.00 2 6 0.00 0.02 0.00 0.03 0.03 0.01 -0.01 -0.06 -0.03 3 6 0.00 -0.02 0.00 -0.03 0.03 -0.01 -0.01 0.06 -0.03 4 6 0.05 0.01 0.05 -0.04 -0.03 0.03 0.01 0.00 0.00 5 6 0.01 -0.01 -0.02 0.04 -0.01 0.02 0.05 -0.04 0.06 6 1 -0.02 0.01 -0.07 -0.01 -0.02 -0.14 -0.15 0.21 -0.20 7 1 -0.04 -0.01 0.03 -0.06 0.00 0.12 -0.24 -0.28 0.25 8 6 0.01 0.01 -0.02 -0.04 -0.01 -0.02 0.05 0.04 0.06 9 1 -0.02 -0.01 -0.07 0.01 -0.02 0.14 -0.15 -0.21 -0.21 10 1 -0.04 0.01 0.03 0.05 0.00 -0.12 -0.24 0.28 0.25 11 1 -0.38 -0.09 -0.24 0.14 0.05 0.05 -0.02 0.06 -0.08 12 1 -0.37 0.09 -0.23 -0.14 0.05 -0.05 -0.02 -0.06 -0.08 13 6 0.01 -0.01 0.02 -0.12 0.03 -0.18 0.02 0.02 -0.01 14 6 0.01 0.01 0.02 0.12 0.03 0.19 0.02 -0.02 -0.01 15 6 -0.03 0.00 -0.03 0.36 0.04 0.26 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.02 -0.36 0.04 -0.27 -0.01 0.00 -0.01 17 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.07 -0.05 0.08 0.00 0.00 0.00 20 1 0.19 0.01 0.10 -0.30 0.07 -0.23 -0.33 -0.08 -0.22 21 1 0.19 -0.01 0.10 0.30 0.07 0.23 -0.32 0.08 -0.22 22 1 -0.37 0.07 -0.30 -0.06 0.02 -0.13 -0.01 0.07 -0.07 23 1 -0.37 -0.07 -0.30 0.06 0.02 0.13 -0.01 -0.07 -0.07 22 23 24 A A A Frequencies -- 838.1987 838.6579 873.7436 Red. masses -- 2.4871 1.6060 1.4846 Frc consts -- 1.0295 0.6655 0.6678 IR Inten -- 0.5336 0.6139 8.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 2 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 3 6 -0.03 -0.09 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 4 6 -0.06 -0.01 0.05 0.09 0.04 0.01 0.02 -0.01 0.04 5 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 6 1 -0.08 0.42 -0.32 0.02 0.04 0.09 0.08 -0.10 0.08 7 1 -0.19 -0.13 0.04 0.06 0.03 -0.14 0.11 0.18 -0.12 8 6 0.10 -0.16 -0.12 0.03 0.02 0.04 -0.02 -0.03 -0.04 9 1 -0.08 -0.43 -0.31 -0.02 0.01 -0.11 0.08 0.10 0.08 10 1 -0.18 0.12 0.03 -0.08 0.04 0.15 0.11 -0.18 -0.12 11 1 0.02 -0.07 0.28 -0.50 -0.17 -0.26 0.17 0.01 0.15 12 1 -0.03 0.09 0.25 0.50 -0.17 0.27 0.17 -0.01 0.16 13 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.08 0.02 -0.04 14 6 -0.01 0.00 -0.01 0.04 0.03 0.03 0.07 -0.02 -0.04 15 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 16 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 17 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 20 1 0.04 0.03 0.04 0.11 0.09 0.07 -0.36 -0.10 -0.31 21 1 0.05 -0.04 0.05 -0.10 0.08 -0.06 -0.35 0.10 -0.30 22 1 -0.03 -0.04 0.10 0.16 -0.01 0.20 -0.28 0.04 -0.19 23 1 -0.02 0.04 0.12 -0.16 -0.01 -0.19 -0.28 -0.04 -0.19 25 26 27 A A A Frequencies -- 893.1469 897.7687 910.5039 Red. masses -- 3.7171 3.8601 2.7016 Frc consts -- 1.7470 1.8331 1.3196 IR Inten -- 2.8576 102.0461 17.1241 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.02 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 6 1 0.05 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 7 1 0.05 0.10 -0.05 0.08 -0.10 -0.24 -0.06 0.16 0.24 8 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 9 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 10 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 11 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 12 1 0.03 0.01 0.06 0.09 0.02 0.13 0.01 -0.10 -0.19 13 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 14 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 15 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 16 6 -0.02 0.05 -0.05 0.04 -0.12 -0.03 -0.01 -0.05 0.01 17 8 0.20 0.01 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 18 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 19 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 20 1 -0.55 -0.22 -0.11 -0.45 0.00 -0.18 0.16 0.18 0.23 21 1 -0.53 0.22 -0.10 0.47 -0.01 0.19 -0.16 0.18 -0.23 22 1 -0.12 0.01 -0.08 -0.07 -0.13 0.10 0.14 0.21 -0.10 23 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 28 29 30 A A A Frequencies -- 957.0585 981.1417 985.6771 Red. masses -- 1.4995 1.7815 1.3184 Frc consts -- 0.8092 1.0104 0.7547 IR Inten -- 2.9249 8.9362 1.2077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 2 6 -0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 0.01 0.03 0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 6 -0.04 0.02 0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 6 1 -0.01 0.11 0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 7 1 0.04 0.10 -0.03 -0.04 -0.06 0.12 -0.01 -0.18 -0.03 8 6 0.04 0.02 -0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 9 1 0.01 0.11 -0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 10 1 -0.04 0.10 0.03 0.04 -0.07 -0.11 -0.01 0.18 -0.03 11 1 0.05 -0.06 0.15 0.02 0.09 -0.05 0.52 0.06 0.10 12 1 -0.06 -0.06 -0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 13 6 0.08 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 14 6 -0.08 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 15 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 16 6 0.03 0.00 -0.04 0.01 0.00 -0.01 0.00 0.01 0.01 17 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 18 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.41 -0.22 -0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 21 1 0.42 -0.22 0.38 0.05 -0.04 0.04 0.13 -0.17 0.18 22 1 0.12 0.11 0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 23 1 -0.12 0.11 -0.03 -0.54 -0.12 -0.34 -0.24 -0.11 -0.16 31 32 33 A A A Frequencies -- 1023.5791 1026.6483 1054.1633 Red. masses -- 1.6779 2.5305 1.8295 Frc consts -- 1.0357 1.5714 1.1979 IR Inten -- 3.3602 5.1284 5.8485 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 2 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.08 -0.02 0.06 4 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 6 -0.05 -0.03 0.07 -0.04 0.14 0.06 0.15 0.01 0.01 6 1 -0.03 -0.02 0.14 -0.04 0.30 0.25 -0.04 0.12 -0.39 7 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 8 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 9 1 0.03 -0.01 -0.14 -0.04 -0.31 0.24 0.04 0.12 0.39 10 1 -0.04 -0.03 0.02 0.00 -0.14 0.03 0.22 -0.06 -0.36 11 1 -0.47 -0.02 -0.29 -0.04 0.17 0.32 -0.21 -0.07 -0.11 12 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 13 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 14 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 15 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 16 6 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 -0.06 -0.10 0.04 0.17 0.14 -0.20 -0.03 -0.07 21 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 22 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.25 -0.05 0.00 0.03 23 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.03 34 35 36 A A A Frequencies -- 1068.8343 1074.9303 1114.3704 Red. masses -- 1.2655 2.3386 1.7269 Frc consts -- 0.8518 1.5921 1.2635 IR Inten -- 9.0242 17.9011 0.9160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 5 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 6 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 7 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 8 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 9 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 10 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 11 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 0.08 -0.04 -0.35 12 1 -0.13 0.03 -0.03 0.03 -0.01 -0.02 0.08 0.04 -0.35 13 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 14 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 15 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 16 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 17 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 20 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 21 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 22 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 23 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 37 38 39 A A A Frequencies -- 1181.4307 1186.6300 1233.3349 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6789 2.1346 7.9240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 2 6 0.05 0.03 -0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.02 3 6 -0.05 0.03 0.05 -0.02 0.00 0.01 -0.04 0.01 -0.02 4 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 5 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 6 1 -0.01 0.05 0.04 0.05 -0.27 -0.19 0.06 -0.22 -0.21 7 1 0.00 0.11 0.04 -0.02 0.00 0.04 -0.11 0.43 0.36 8 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.04 -0.01 0.00 9 1 0.01 0.05 -0.04 0.05 0.27 -0.19 0.06 0.22 -0.21 10 1 0.00 0.11 -0.04 -0.02 0.00 0.04 -0.11 -0.43 0.36 11 1 -0.28 0.05 0.46 -0.17 0.02 0.36 0.12 0.03 -0.05 12 1 0.28 0.05 -0.47 -0.16 -0.02 0.36 0.12 -0.03 -0.05 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.02 0.01 0.07 -0.06 -0.02 0.07 -0.04 -0.02 21 1 0.01 0.02 -0.01 0.07 0.06 -0.02 0.07 0.04 -0.02 22 1 -0.17 -0.36 0.15 0.18 0.40 -0.16 -0.08 -0.19 0.06 23 1 0.16 -0.35 -0.15 0.18 -0.40 -0.16 -0.08 0.19 0.07 40 41 42 A A A Frequencies -- 1267.6048 1288.9901 1317.1229 Red. masses -- 7.3461 1.0896 2.0475 Frc consts -- 6.9547 1.0667 2.0928 IR Inten -- 296.3067 1.8948 7.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 2 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 6 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 7 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 8 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 9 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 10 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.27 -0.19 11 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 12 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 13 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 14 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 15 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 16 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 17 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 18 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 21 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 22 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 23 1 -0.03 0.03 -0.02 -0.02 0.04 0.00 -0.09 0.14 0.09 43 44 45 A A A Frequencies -- 1342.3266 1369.9559 1405.9455 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3345 1.0242 2.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 4 6 -0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 5 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 6 1 -0.01 0.04 0.01 -0.06 0.34 0.23 -0.01 0.24 0.14 7 1 0.01 -0.03 -0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 8 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 9 1 0.01 0.04 -0.01 0.06 0.34 -0.23 0.01 0.24 -0.14 10 1 -0.01 -0.03 0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 11 1 0.00 0.00 0.02 0.16 0.01 -0.29 -0.20 0.05 0.30 12 1 0.00 0.00 -0.02 -0.16 0.01 0.29 0.20 0.05 -0.30 13 6 -0.10 0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.10 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 -0.58 -0.26 0.00 0.01 0.00 0.01 0.00 0.01 21 1 -0.23 -0.58 0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 22 1 -0.02 -0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 23 1 0.02 -0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 46 47 48 A A A Frequencies -- 1430.2067 1479.2562 1523.9892 Red. masses -- 2.9872 1.9506 1.1304 Frc consts -- 3.6001 2.5148 1.5469 IR Inten -- 19.6952 3.0499 8.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 5 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 6 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 7 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 8 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 9 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 10 1 0.02 0.23 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 11 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 12 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 13 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 14 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 21 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 22 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 23 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 49 50 51 A A A Frequencies -- 1535.6839 1557.5705 1589.3176 Red. masses -- 1.8635 1.6752 3.1790 Frc consts -- 2.5894 2.3945 4.7310 IR Inten -- 8.5983 0.7847 10.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 -0.03 0.04 0.13 -0.03 -0.14 -0.11 0.14 2 6 -0.02 -0.05 0.02 -0.03 -0.05 0.03 0.13 0.07 -0.15 3 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.13 0.08 0.15 4 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 0.14 -0.11 -0.14 5 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 6 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 0.09 -0.04 0.28 7 1 -0.31 -0.26 0.18 0.33 0.15 -0.25 -0.15 -0.10 0.11 8 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 9 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 -0.09 -0.04 -0.28 10 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 0.15 -0.10 -0.11 11 1 -0.06 0.05 0.03 -0.04 0.06 0.02 0.13 0.09 -0.23 12 1 -0.06 -0.05 0.02 -0.04 -0.06 0.02 -0.13 0.09 0.23 13 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 14 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.04 0.03 0.08 -0.02 0.02 0.06 0.02 -0.01 0.01 21 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 22 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 0.09 0.42 -0.04 23 1 -0.12 0.15 0.08 -0.10 0.13 0.06 -0.09 0.42 0.04 52 53 54 A A A Frequencies -- 1846.9052 1905.2556 3035.2820 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1334 253.6822 11.6353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 6 1 0.01 0.02 0.03 0.01 -0.03 -0.02 0.11 0.04 -0.02 7 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 -0.48 0.21 -0.45 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 9 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 -0.11 0.04 0.02 10 1 0.02 0.00 -0.02 0.01 0.02 -0.01 0.48 0.22 0.45 11 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 13 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 14 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 15 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 16 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 18 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 19 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 20 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 21 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4403 3102.2385 3115.5138 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8782 6.1823 6.2505 IR Inten -- 28.7440 3.3890 9.6793 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 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 6 1 -0.17 -0.06 0.04 0.61 0.25 -0.21 0.60 0.25 -0.21 7 1 0.48 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 8 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 9 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.24 -0.21 10 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7131 3184.7947 3195.2564 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5047 6.5729 IR Inten -- 1.0198 7.2300 15.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 2 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.03 -0.29 0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 12 1 -0.03 -0.29 -0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 -0.32 0.32 0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 23 1 0.32 0.32 -0.46 -0.24 -0.24 0.35 0.14 0.14 -0.20 61 62 63 A A A Frequencies -- 3201.7704 3266.1571 3279.2842 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8490 6.9617 IR Inten -- 13.3715 1.4670 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.49 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.06 -0.47 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.03 -0.05 -0.02 -0.04 0.05 14 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.20 -0.41 0.52 0.20 0.43 -0.54 21 1 0.00 0.00 0.00 0.20 -0.42 -0.54 0.20 -0.41 -0.52 22 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.126252104.175202731.77658 X 1.00000 0.00002 0.00014 Y -0.00002 1.00000 0.00001 Z -0.00014 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85770 0.66065 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.1 (Joules/Mol) 113.76652 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.56 156.97 195.27 232.49 261.31 (Kelvin) 321.54 342.38 524.06 585.41 596.11 759.64 804.54 852.30 865.26 902.95 1019.64 1054.07 1070.92 1100.64 1190.13 1205.98 1206.64 1257.12 1285.04 1291.69 1310.01 1376.99 1411.64 1418.17 1472.70 1477.12 1516.70 1537.81 1546.58 1603.33 1699.81 1707.29 1774.49 1823.80 1854.57 1895.04 1931.31 1971.06 2022.84 2057.75 2128.32 2192.68 2209.50 2240.99 2286.67 2657.28 2741.23 4367.09 4391.78 4463.42 4482.52 4566.26 4582.20 4597.26 4606.63 4699.27 4718.15 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.843 28.092 Vibration 1 0.596 1.976 4.694 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191962D-66 -66.716786 -153.621076 Total V=0 0.472664D+17 16.674552 38.394575 Vib (Bot) 0.194951D-80 -80.710074 -185.841813 Vib (Bot) 1 0.388363D+01 0.589238 1.356772 Vib (Bot) 2 0.187765D+01 0.273614 0.630021 Vib (Bot) 3 0.149988D+01 0.176056 0.405383 Vib (Bot) 4 0.125048D+01 0.097076 0.223526 Vib (Bot) 5 0.110526D+01 0.043465 0.100082 Vib (Bot) 6 0.883809D+00 -0.053642 -0.123515 Vib (Bot) 7 0.824744D+00 -0.083681 -0.192683 Vib (Bot) 8 0.501785D+00 -0.299482 -0.689583 Vib (Bot) 9 0.435841D+00 -0.360671 -0.830477 Vib (Bot) 10 0.425635D+00 -0.370962 -0.854172 Vib (Bot) 11 0.303478D+00 -0.517873 -1.192447 Vib (Bot) 12 0.278167D+00 -0.555695 -1.279535 Vib (Bot) 13 0.254043D+00 -0.595093 -1.370252 Vib (Bot) 14 0.247938D+00 -0.605657 -1.394576 Vib (V=0) 0.480025D+03 2.681264 6.173838 Vib (V=0) 1 0.441569D+01 0.644998 1.485164 Vib (V=0) 2 0.244308D+01 0.387938 0.893260 Vib (V=0) 3 0.208102D+01 0.318277 0.732859 Vib (V=0) 4 0.184674D+01 0.266405 0.613419 Vib (V=0) 5 0.171310D+01 0.233782 0.538303 Vib (V=0) 6 0.151544D+01 0.180539 0.415706 Vib (V=0) 7 0.146447D+01 0.165680 0.381493 Vib (V=0) 8 0.120837D+01 0.082200 0.189273 Vib (V=0) 9 0.116329D+01 0.065689 0.151255 Vib (V=0) 10 0.115663D+01 0.063195 0.145512 Vib (V=0) 11 0.108489D+01 0.035387 0.081481 Vib (V=0) 12 0.107217D+01 0.030263 0.069683 Vib (V=0) 13 0.106084D+01 0.025649 0.059058 Vib (V=0) 14 0.105810D+01 0.024526 0.056473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105432D+07 6.022973 13.868407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015930 -0.000010341 0.000010521 2 6 0.000020832 0.000006201 -0.000004798 3 6 -0.000031604 -0.000002885 -0.000019813 4 6 0.000004985 -0.000012113 -0.000013011 5 6 0.000001703 -0.000003111 -0.000004944 6 1 0.000000730 0.000002209 0.000003634 7 1 0.000005351 -0.000000579 -0.000002250 8 6 0.000000507 0.000002317 0.000005207 9 1 0.000004439 0.000000191 -0.000001080 10 1 0.000000516 -0.000000565 -0.000001359 11 1 0.000008290 0.000006043 0.000005337 12 1 -0.000003771 0.000005428 -0.000003813 13 6 0.000024409 -0.000005274 0.000017516 14 6 -0.000002560 0.000000022 0.000002700 15 6 -0.000012686 0.000001613 0.000007841 16 6 0.000004778 0.000003685 -0.000010928 17 8 0.000000584 0.000000532 0.000004064 18 8 0.000001191 -0.000001428 0.000002333 19 8 -0.000000912 -0.000002498 0.000003856 20 1 -0.000002881 0.000002103 -0.000006076 21 1 -0.000008158 0.000003553 0.000006193 22 1 0.000001320 0.000002131 -0.000001628 23 1 -0.000001133 0.000002765 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031604 RMS 0.000008168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011072 RMS 0.000001438 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00927 0.00025 0.00075 0.00123 0.00206 Eigenvalues --- 0.00314 0.00326 0.00378 0.00581 0.00600 Eigenvalues --- 0.00640 0.00774 0.00827 0.00965 0.01007 Eigenvalues --- 0.01030 0.01151 0.01191 0.01311 0.01345 Eigenvalues --- 0.01539 0.01644 0.01819 0.01848 0.01886 Eigenvalues --- 0.02113 0.02490 0.02596 0.03016 0.03050 Eigenvalues --- 0.03336 0.03675 0.03827 0.04333 0.05704 Eigenvalues --- 0.05895 0.06202 0.06586 0.07650 0.08857 Eigenvalues --- 0.09972 0.10298 0.12241 0.14971 0.16557 Eigenvalues --- 0.17481 0.20485 0.20771 0.23345 0.25156 Eigenvalues --- 0.25716 0.25989 0.26896 0.27751 0.27837 Eigenvalues --- 0.30491 0.32745 0.33097 0.35776 0.35822 Eigenvalues --- 0.41133 0.71604 0.72619 Eigenvalue 1 is -9.27D-03 should be greater than 0.000000 Eigenvector: R8 R14 R34 R33 R23 1 0.31765 0.31619 0.23027 0.22893 0.17798 R29 R9 R15 R16 R10 1 0.17773 0.17494 0.17379 0.17160 0.17084 Angle between quadratic step and forces= 69.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015358 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 -0.00001 0.00000 -0.00007 -0.00007 2.62946 R2 2.65209 0.00000 0.00000 -0.00005 -0.00005 2.65205 R3 5.24795 0.00000 0.00000 0.00067 0.00067 5.24862 R4 5.33706 0.00000 0.00000 0.00025 0.00025 5.33731 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.86211 0.00000 0.00000 -0.00005 -0.00005 2.86206 R7 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05501 R8 4.32660 0.00000 0.00000 0.00144 0.00144 4.32805 R9 5.51774 0.00000 0.00000 0.00117 0.00117 5.51891 R10 4.81709 0.00000 0.00000 0.00098 0.00098 4.81806 R11 2.62934 0.00000 0.00000 0.00013 0.00013 2.62946 R12 2.86198 0.00000 0.00000 0.00008 0.00008 2.86206 R13 2.05499 0.00000 0.00000 0.00002 0.00002 2.05501 R14 4.32996 -0.00001 0.00000 -0.00192 -0.00192 4.32804 R15 5.52005 0.00000 0.00000 -0.00115 -0.00115 5.51890 R16 4.81931 0.00000 0.00000 -0.00124 -0.00124 4.81807 R17 5.24946 0.00000 0.00000 -0.00085 -0.00085 5.24861 R18 5.33755 0.00000 0.00000 -0.00025 -0.00025 5.33730 R19 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R20 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R21 2.07477 0.00000 0.00000 0.00001 0.00001 2.07479 R22 2.94491 0.00000 0.00000 -0.00001 -0.00001 2.94491 R23 5.55554 0.00000 0.00000 0.00054 0.00054 5.55608 R24 4.77982 0.00000 0.00000 0.00036 0.00036 4.78018 R25 5.27535 0.00000 0.00000 0.00018 0.00018 5.27553 R26 5.30825 0.00000 0.00000 0.00054 0.00054 5.30879 R27 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R28 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R29 5.55699 0.00000 0.00000 -0.00091 -0.00091 5.55608 R30 4.78039 0.00000 0.00000 -0.00024 -0.00024 4.78015 R31 5.27542 0.00000 0.00000 0.00002 0.00002 5.27544 R32 5.30900 0.00000 0.00000 -0.00018 -0.00018 5.30882 R33 5.05540 0.00000 0.00000 -0.00149 -0.00149 5.05391 R34 5.05253 0.00000 0.00000 0.00139 0.00139 5.05392 R35 2.64171 0.00000 0.00000 0.00004 0.00004 2.64175 R36 2.79552 0.00001 0.00000 0.00019 0.00019 2.79572 R37 2.04110 0.00001 0.00000 0.00003 0.00003 2.04114 R38 2.79588 0.00000 0.00000 -0.00017 -0.00017 2.79571 R39 2.04117 -0.00001 0.00000 -0.00003 -0.00003 2.04114 R40 2.64608 0.00000 0.00000 -0.00013 -0.00013 2.64595 R41 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 R42 2.64581 0.00000 0.00000 0.00013 0.00013 2.64595 R43 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 A1 2.06949 0.00000 0.00000 0.00002 0.00002 2.06951 A2 2.09747 0.00000 0.00000 0.00002 0.00002 2.09749 A3 1.57015 0.00000 0.00000 -0.00034 -0.00034 1.56982 A4 1.79904 0.00000 0.00000 -0.00040 -0.00040 1.79864 A5 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08826 A6 1.96369 0.00000 0.00000 0.00018 0.00018 1.96387 A7 1.57703 0.00000 0.00000 0.00021 0.00021 1.57725 A8 2.08252 0.00000 0.00000 0.00013 0.00013 2.08265 A9 2.08811 0.00000 0.00000 0.00004 0.00004 2.08814 A10 2.16834 0.00000 0.00000 -0.00039 -0.00039 2.16795 A11 2.02644 0.00000 0.00000 0.00006 0.00006 2.02650 A12 1.38276 0.00000 0.00000 -0.00015 -0.00015 1.38261 A13 2.15875 0.00000 0.00000 -0.00039 -0.00039 2.15837 A14 1.52353 0.00000 0.00000 0.00007 0.00007 1.52359 A15 1.43466 0.00000 0.00000 0.00014 0.00014 1.43480 A16 0.82450 0.00000 0.00000 -0.00021 -0.00021 0.82430 A17 2.08282 0.00000 0.00000 -0.00017 -0.00017 2.08265 A18 2.08822 0.00000 0.00000 -0.00008 -0.00008 2.08814 A19 2.16748 0.00000 0.00000 0.00048 0.00048 2.16795 A20 2.02661 0.00000 0.00000 -0.00011 -0.00011 2.02650 A21 1.38242 0.00000 0.00000 0.00019 0.00019 1.38262 A22 2.15794 0.00000 0.00000 0.00043 0.00043 2.15837 A23 1.52349 0.00000 0.00000 0.00009 0.00009 1.52358 A24 1.43478 0.00000 0.00000 0.00003 0.00003 1.43481 A25 0.82409 0.00000 0.00000 0.00021 0.00021 0.82430 A26 2.06955 0.00000 0.00000 -0.00003 -0.00003 2.06951 A27 1.56946 0.00000 0.00000 0.00035 0.00035 1.56982 A28 1.79824 0.00000 0.00000 0.00040 0.00040 1.79864 A29 2.08823 0.00000 0.00000 0.00004 0.00004 2.08826 A30 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09749 A31 1.96386 0.00000 0.00000 0.00001 0.00001 1.96387 A32 1.57728 0.00000 0.00000 -0.00004 -0.00004 1.57724 A33 1.93407 0.00000 0.00000 -0.00001 -0.00001 1.93406 A34 1.85774 0.00000 0.00000 0.00002 0.00002 1.85776 A35 1.96956 0.00000 0.00000 -0.00001 -0.00001 1.96954 A36 1.83989 0.00000 0.00000 -0.00002 -0.00002 1.83987 A37 1.94925 0.00000 0.00000 0.00001 0.00001 1.94926 A38 1.42702 0.00000 0.00000 -0.00018 -0.00018 1.42684 A39 1.90619 0.00000 0.00000 0.00002 0.00002 1.90620 A40 2.72138 0.00000 0.00000 0.00036 0.00036 2.72173 A41 1.54373 0.00000 0.00000 -0.00022 -0.00022 1.54350 A42 1.85908 0.00000 0.00000 0.00015 0.00015 1.85923 A43 1.92558 0.00000 0.00000 0.00011 0.00011 1.92569 A44 2.15715 0.00000 0.00000 0.00015 0.00015 2.15731 A45 0.83558 0.00000 0.00000 -0.00005 -0.00005 0.83552 A46 1.96955 0.00000 0.00000 -0.00001 -0.00001 1.96955 A47 1.93407 0.00000 0.00000 -0.00001 -0.00001 1.93406 A48 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A49 1.94927 0.00000 0.00000 -0.00001 -0.00001 1.94925 A50 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A51 1.54329 0.00000 0.00000 0.00023 0.00023 1.54352 A52 1.83986 0.00000 0.00000 0.00000 0.00000 1.83987 A53 1.42664 0.00000 0.00000 0.00019 0.00019 1.42683 A54 2.72212 0.00000 0.00000 -0.00039 -0.00039 2.72173 A55 1.85938 0.00000 0.00000 -0.00014 -0.00014 1.85924 A56 1.92580 0.00000 0.00000 -0.00009 -0.00009 1.92572 A57 2.15747 0.00000 0.00000 -0.00016 -0.00016 2.15731 A58 0.83552 0.00000 0.00000 0.00001 0.00001 0.83553 A59 1.86652 0.00000 0.00000 0.00035 0.00035 1.86688 A60 0.90671 0.00000 0.00000 0.00015 0.00015 0.90685 A61 0.80906 0.00000 0.00000 0.00020 0.00020 0.80926 A62 1.57156 0.00000 0.00000 0.00022 0.00022 1.57178 A63 2.24505 0.00000 0.00000 0.00028 0.00028 2.24532 A64 0.80740 0.00000 0.00000 0.00017 0.00017 0.80757 A65 1.59778 0.00000 0.00000 0.00030 0.00030 1.59807 A66 1.37810 0.00000 0.00000 0.00011 0.00011 1.37821 A67 2.11025 0.00000 0.00000 0.00033 0.00033 2.11058 A68 2.28036 0.00000 0.00000 0.00047 0.00047 2.28083 A69 1.57961 0.00000 0.00000 0.00013 0.00013 1.57974 A70 1.32806 0.00000 0.00000 0.00014 0.00014 1.32820 A71 1.87263 0.00000 0.00000 -0.00012 -0.00012 1.87251 A72 2.20594 0.00000 0.00000 -0.00015 -0.00015 2.20579 A73 2.08141 0.00000 0.00000 -0.00015 -0.00015 2.08126 A74 0.90695 0.00000 0.00000 -0.00009 -0.00009 0.90685 A75 0.80943 0.00000 0.00000 -0.00017 -0.00017 0.80926 A76 1.57201 0.00000 0.00000 -0.00024 -0.00024 1.57178 A77 2.24538 0.00000 0.00000 -0.00005 -0.00005 2.24532 A78 1.86722 0.00000 0.00000 -0.00034 -0.00034 1.86688 A79 0.80771 0.00000 0.00000 -0.00013 -0.00013 0.80757 A80 1.59839 0.00000 0.00000 -0.00030 -0.00030 1.59809 A81 1.37814 0.00000 0.00000 0.00006 0.00006 1.37821 A82 2.11077 0.00000 0.00000 -0.00020 -0.00020 2.11057 A83 2.28130 0.00000 0.00000 -0.00046 -0.00046 2.28084 A84 1.57972 0.00000 0.00000 0.00003 0.00003 1.57975 A85 1.32825 0.00000 0.00000 -0.00005 -0.00005 1.32819 A86 1.87241 0.00000 0.00000 0.00010 0.00010 1.87251 A87 2.20569 0.00000 0.00000 0.00010 0.00010 2.20578 A88 2.08119 0.00000 0.00000 0.00007 0.00007 2.08126 A89 0.80292 0.00000 0.00000 0.00016 0.00016 0.80307 A90 1.99292 0.00000 0.00000 0.00013 0.00013 1.99305 A91 1.80050 0.00000 0.00000 0.00006 0.00006 1.80056 A92 1.61511 0.00000 0.00000 -0.00016 -0.00016 1.61495 A93 1.88592 0.00000 0.00000 0.00002 0.00002 1.88595 A94 2.27673 0.00000 0.00000 -0.00009 -0.00009 2.27664 A95 2.12033 0.00000 0.00000 0.00007 0.00007 2.12040 A96 0.80323 0.00000 0.00000 -0.00016 -0.00016 0.80307 A97 1.99316 0.00000 0.00000 -0.00010 -0.00010 1.99306 A98 1.80052 0.00000 0.00000 0.00003 0.00003 1.80055 A99 1.61499 0.00000 0.00000 -0.00003 -0.00003 1.61496 A100 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 A101 2.27656 0.00000 0.00000 0.00008 0.00008 2.27664 A102 2.12047 0.00000 0.00000 -0.00007 -0.00007 2.12040 A103 0.87539 0.00000 0.00000 -0.00002 -0.00002 0.87537 A104 1.83407 0.00000 0.00000 -0.00010 -0.00010 1.83397 A105 1.83391 0.00000 0.00000 0.00005 0.00005 1.83395 A106 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 D1 -0.62160 0.00000 0.00000 0.00024 0.00024 -0.62137 D2 2.97047 0.00000 0.00000 -0.00033 -0.00033 2.97014 D3 1.07239 0.00000 0.00000 -0.00013 -0.00013 1.07226 D4 2.77258 0.00000 0.00000 0.00009 0.00009 2.77268 D5 0.08147 0.00000 0.00000 -0.00047 -0.00047 0.08099 D6 -1.81661 0.00000 0.00000 -0.00028 -0.00028 -1.81688 D7 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D8 -0.86395 0.00000 0.00000 0.00003 0.00003 -0.86392 D9 -1.17965 0.00000 0.00000 -0.00001 -0.00001 -1.17966 D10 -2.89029 0.00000 0.00000 -0.00022 -0.00022 -2.89051 D11 0.86402 0.00000 0.00000 -0.00011 -0.00011 0.86391 D12 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D13 -0.31588 0.00000 0.00000 0.00014 0.00014 -0.31574 D14 -2.02652 0.00000 0.00000 -0.00007 -0.00007 -2.02659 D15 1.17977 0.00000 0.00000 -0.00012 -0.00012 1.17965 D16 0.31557 0.00000 0.00000 0.00016 0.00016 0.31573 D17 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D18 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Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.710492D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,14) 2.7771 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8243 -DE/DX = 0.0 ! ! R5 R(1,22) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5146 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,14) 2.2895 -DE/DX = 0.0 ! ! R9 R(2,16) 2.9199 -DE/DX = 0.0 ! ! R10 R(2,21) 2.5491 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R12 R(3,8) 1.5145 -DE/DX = 0.0 ! ! R13 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R14 R(3,13) 2.2913 -DE/DX = 0.0 ! ! R15 R(3,15) 2.9211 -DE/DX = 0.0 ! ! R16 R(3,20) 2.5503 -DE/DX = 0.0 ! ! R17 R(4,13) 2.7779 -DE/DX = 0.0 ! ! R18 R(4,20) 2.8245 -DE/DX = 0.0 ! ! R19 R(4,23) 1.0877 -DE/DX = 0.0 ! ! R20 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R21 R(5,7) 1.0979 -DE/DX = 0.0 ! ! R22 R(5,8) 1.5584 -DE/DX = 0.0 ! ! R23 R(5,14) 2.9399 -DE/DX = 0.0 ! ! R24 R(6,16) 2.5294 -DE/DX = 0.0 ! ! R25 R(6,17) 2.7916 -DE/DX = 0.0 ! ! R26 R(6,19) 2.809 -DE/DX = 0.0 ! ! R27 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R28 R(8,10) 1.0979 -DE/DX = 0.0 ! ! R29 R(8,13) 2.9406 -DE/DX = 0.0 ! ! R30 R(9,15) 2.5297 -DE/DX = 0.0 ! ! R31 R(9,17) 2.7916 -DE/DX = 0.0 ! ! R32 R(9,18) 2.8094 -DE/DX = 0.0 ! ! R33 R(11,13) 2.6752 -DE/DX = 0.0 ! ! R34 R(12,14) 2.6737 -DE/DX = 0.0 ! ! R35 R(13,14) 1.3979 -DE/DX = 0.0 ! ! R36 R(13,15) 1.4793 -DE/DX = 0.0 ! ! R37 R(13,20) 1.0801 -DE/DX = 0.0 ! ! R38 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R39 R(14,21) 1.0801 -DE/DX = 0.0 ! ! R40 R(15,17) 1.4002 -DE/DX = 0.0 ! ! R41 R(15,18) 1.2021 -DE/DX = 0.0 ! ! R42 R(16,17) 1.4001 -DE/DX = 0.0 ! ! R43 R(16,19) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.573 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1762 -DE/DX = 0.0 ! ! A3 A(4,1,14) 89.963 -DE/DX = 0.0 ! ! A4 A(4,1,21) 103.0775 -DE/DX = 0.0 ! ! A5 A(4,1,22) 119.6495 -DE/DX = 0.0 ! ! A6 A(14,1,22) 112.5112 -DE/DX = 0.0 ! ! A7 A(21,1,22) 90.3572 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.3199 -DE/DX = 0.0 ! ! A9 A(1,2,12) 119.6397 -DE/DX = 0.0 ! ! A10 A(1,2,16) 124.237 -DE/DX = 0.0 ! ! A11 A(5,2,12) 116.1067 -DE/DX = 0.0 ! ! A12 A(5,2,16) 79.2266 -DE/DX = 0.0 ! ! A13 A(5,2,21) 123.6875 -DE/DX = 0.0 ! ! A14 A(12,2,16) 87.2916 -DE/DX = 0.0 ! ! A15 A(12,2,21) 82.1998 -DE/DX = 0.0 ! ! A16 A(16,2,21) 47.2406 -DE/DX = 0.0 ! ! A17 A(4,3,8) 119.3369 -DE/DX = 0.0 ! ! A18 A(4,3,11) 119.6465 -DE/DX = 0.0 ! ! A19 A(4,3,15) 124.1872 -DE/DX = 0.0 ! ! A20 A(8,3,11) 116.116 -DE/DX = 0.0 ! ! A21 A(8,3,15) 79.2071 -DE/DX = 0.0 ! ! A22 A(8,3,20) 123.6408 -DE/DX = 0.0 ! ! A23 A(11,3,15) 87.2897 -DE/DX = 0.0 ! ! A24 A(11,3,20) 82.2067 -DE/DX = 0.0 ! ! A25 A(15,3,20) 47.217 -DE/DX = 0.0 ! ! A26 A(1,4,3) 118.5763 -DE/DX = 0.0 ! ! A27 A(1,4,13) 89.9237 -DE/DX = 0.0 ! ! A28 A(1,4,20) 103.0318 -DE/DX = 0.0 ! ! A29 A(1,4,23) 119.6465 -DE/DX = 0.0 ! ! A30 A(3,4,23) 120.1783 -DE/DX = 0.0 ! ! A31 A(13,4,23) 112.5209 -DE/DX = 0.0 ! ! A32 A(20,4,23) 90.3714 -DE/DX = 0.0 ! ! A33 A(2,5,6) 110.8138 -DE/DX = 0.0 ! ! A34 A(2,5,7) 106.4406 -DE/DX = 0.0 ! ! A35 A(2,5,8) 112.8472 -DE/DX = 0.0 ! ! A36 A(6,5,7) 105.4179 -DE/DX = 0.0 ! ! A37 A(6,5,8) 111.6837 -DE/DX = 0.0 ! ! A38 A(6,5,14) 81.7621 -DE/DX = 0.0 ! ! A39 A(7,5,8) 109.2165 -DE/DX = 0.0 ! ! A40 A(7,5,14) 155.9235 -DE/DX = 0.0 ! ! A41 A(8,5,14) 88.449 -DE/DX = 0.0 ! ! A42 A(5,6,16) 106.5172 -DE/DX = 0.0 ! ! A43 A(5,6,17) 110.3279 -DE/DX = 0.0 ! ! A44 A(5,6,19) 123.5957 -DE/DX = 0.0 ! ! A45 A(17,6,19) 47.875 -DE/DX = 0.0 ! ! A46 A(3,8,5) 112.8471 -DE/DX = 0.0 ! ! A47 A(3,8,9) 110.8139 -DE/DX = 0.0 ! ! A48 A(3,8,10) 106.4414 -DE/DX = 0.0 ! ! A49 A(5,8,9) 111.6848 -DE/DX = 0.0 ! ! A50 A(5,8,10) 109.2161 -DE/DX = 0.0 ! ! A51 A(5,8,13) 88.4241 -DE/DX = 0.0 ! ! A52 A(9,8,10) 105.4163 -DE/DX = 0.0 ! ! A53 A(9,8,13) 81.7405 -DE/DX = 0.0 ! ! A54 A(10,8,13) 155.9658 -DE/DX = 0.0 ! ! A55 A(8,9,15) 106.5345 -DE/DX = 0.0 ! ! A56 A(8,9,17) 110.3405 -DE/DX = 0.0 ! ! A57 A(8,9,18) 123.6138 -DE/DX = 0.0 ! ! A58 A(17,9,18) 47.872 -DE/DX = 0.0 ! ! A59 A(3,13,14) 106.944 -DE/DX = 0.0 ! ! A60 A(4,13,8) 51.9505 -DE/DX = 0.0 ! ! A61 A(4,13,11) 46.3557 -DE/DX = 0.0 ! ! A62 A(4,13,14) 90.0437 -DE/DX = 0.0 ! ! A63 A(4,13,15) 128.6317 -DE/DX = 0.0 ! ! A64 A(8,13,11) 46.2607 -DE/DX = 0.0 ! ! A65 A(8,13,14) 91.546 -DE/DX = 0.0 ! ! A66 A(8,13,15) 78.9595 -DE/DX = 0.0 ! ! A67 A(8,13,20) 120.9083 -DE/DX = 0.0 ! ! A68 A(11,13,14) 130.655 -DE/DX = 0.0 ! ! A69 A(11,13,15) 90.5051 -DE/DX = 0.0 ! ! A70 A(11,13,20) 76.0923 -DE/DX = 0.0 ! ! A71 A(14,13,15) 107.2937 -DE/DX = 0.0 ! ! A72 A(14,13,20) 126.391 -DE/DX = 0.0 ! ! A73 A(15,13,20) 119.2558 -DE/DX = 0.0 ! ! A74 A(1,14,5) 51.9642 -DE/DX = 0.0 ! ! A75 A(1,14,12) 46.3767 -DE/DX = 0.0 ! ! A76 A(1,14,13) 90.0696 -DE/DX = 0.0 ! ! A77 A(1,14,16) 128.6507 -DE/DX = 0.0 ! ! A78 A(2,14,13) 106.9837 -DE/DX = 0.0 ! ! A79 A(5,14,12) 46.2782 -DE/DX = 0.0 ! ! A80 A(5,14,13) 91.581 -DE/DX = 0.0 ! ! A81 A(5,14,16) 78.9619 -DE/DX = 0.0 ! ! A82 A(5,14,21) 120.9382 -DE/DX = 0.0 ! ! A83 A(12,14,13) 130.709 -DE/DX = 0.0 ! ! A84 A(12,14,16) 90.5112 -DE/DX = 0.0 ! ! A85 A(12,14,21) 76.1029 -DE/DX = 0.0 ! ! A86 A(13,14,16) 107.2809 -DE/DX = 0.0 ! ! A87 A(13,14,21) 126.3765 -DE/DX = 0.0 ! ! A88 A(16,14,21) 119.2433 -DE/DX = 0.0 ! ! A89 A(3,15,9) 46.0037 -DE/DX = 0.0 ! ! A90 A(3,15,17) 114.1858 -DE/DX = 0.0 ! ! A91 A(3,15,18) 103.1608 -DE/DX = 0.0 ! ! A92 A(9,15,13) 92.5389 -DE/DX = 0.0 ! ! A93 A(13,15,17) 108.0553 -DE/DX = 0.0 ! ! A94 A(13,15,18) 130.4472 -DE/DX = 0.0 ! ! A95 A(17,15,18) 121.4862 -DE/DX = 0.0 ! ! A96 A(2,16,6) 46.0218 -DE/DX = 0.0 ! ! A97 A(2,16,17) 114.1997 -DE/DX = 0.0 ! ! A98 A(2,16,19) 103.1621 -DE/DX = 0.0 ! ! A99 A(6,16,14) 92.5321 -DE/DX = 0.0 ! ! A100 A(14,16,17) 108.0574 -DE/DX = 0.0 ! ! A101 A(14,16,19) 130.437 -DE/DX = 0.0 ! ! A102 A(17,16,19) 121.4942 -DE/DX = 0.0 ! ! A103 A(6,17,9) 50.1564 -DE/DX = 0.0 ! ! A104 A(6,17,15) 105.0843 -DE/DX = 0.0 ! ! A105 A(9,17,16) 105.0751 -DE/DX = 0.0 ! ! A106 A(15,17,16) 108.8161 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.6152 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 170.1951 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 61.4436 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 158.8573 -DE/DX = 0.0 ! ! D5 D(22,1,2,12) 4.6676 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) -104.0839 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0146 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -49.5006 -DE/DX = 0.0 ! ! D9 D(2,1,4,20) -67.5891 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) -165.6016 -DE/DX = 0.0 ! ! D11 D(14,1,4,3) 49.5049 -DE/DX = 0.0 ! ! D12 D(14,1,4,13) -0.0104 -DE/DX = 0.0 ! ! D13 D(14,1,4,20) -18.0989 -DE/DX = 0.0 ! ! D14 D(14,1,4,23) -116.1113 -DE/DX = 0.0 ! ! D15 D(21,1,4,3) 67.5959 -DE/DX = 0.0 ! ! D16 D(21,1,4,13) 18.0806 -DE/DX = 0.0 ! ! D17 D(21,1,4,20) -0.0079 -DE/DX = 0.0 ! ! D18 D(21,1,4,23) -98.0203 -DE/DX = 0.0 ! ! D19 D(22,1,4,3) 165.6201 -DE/DX = 0.0 ! ! D20 D(22,1,4,13) 116.1049 -DE/DX = 0.0 ! ! D21 D(22,1,4,20) 98.0164 -DE/DX = 0.0 ! ! D22 D(22,1,4,23) 0.0039 -DE/DX = 0.0 ! ! D23 D(4,1,14,5) -91.9323 -DE/DX = 0.0 ! ! D24 D(4,1,14,12) -154.1151 -DE/DX = 0.0 ! ! D25 D(4,1,14,13) 0.0206 -DE/DX = 0.0 ! ! D26 D(4,1,14,16) -112.3963 -DE/DX = 0.0 ! ! D27 D(22,1,14,5) 145.7083 -DE/DX = 0.0 ! ! D28 D(22,1,14,12) 83.5255 -DE/DX = 0.0 ! ! D29 D(22,1,14,13) -122.3388 -DE/DX = 0.0 ! ! D30 D(22,1,14,16) 125.2444 -DE/DX = 0.0 ! ! D31 D(1,2,5,6) 159.8103 -DE/DX = 0.0 ! ! D32 D(1,2,5,7) -86.0654 -DE/DX = 0.0 ! ! D33 D(1,2,5,8) 33.7174 -DE/DX = 0.0 ! ! D34 D(12,2,5,6) -45.1138 -DE/DX = 0.0 ! ! D35 D(12,2,5,7) 69.0104 -DE/DX = 0.0 ! ! D36 D(12,2,5,8) -171.2067 -DE/DX = 0.0 ! ! D37 D(16,2,5,6) 36.4441 -DE/DX = 0.0 ! ! D38 D(16,2,5,7) 150.5684 -DE/DX = 0.0 ! ! D39 D(16,2,5,8) -89.6488 -DE/DX = 0.0 ! ! D40 D(21,2,5,6) 53.2247 -DE/DX = 0.0 ! ! D41 D(21,2,5,7) 167.3489 -DE/DX = 0.0 ! ! D42 D(21,2,5,8) -72.8682 -DE/DX = 0.0 ! ! D43 D(1,2,16,6) -137.7464 -DE/DX = 0.0 ! ! D44 D(1,2,16,17) -81.4708 -DE/DX = 0.0 ! ! D45 D(1,2,16,19) 144.638 -DE/DX = 0.0 ! ! D46 D(5,2,16,6) -19.4874 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 36.7883 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) -97.1029 -DE/DX = 0.0 ! ! D49 D(12,2,16,6) 97.7347 -DE/DX = 0.0 ! ! D50 D(12,2,16,17) 154.0104 -DE/DX = 0.0 ! ! D51 D(12,2,16,19) 20.1192 -DE/DX = 0.0 ! ! D52 D(21,2,16,6) 179.6109 -DE/DX = 0.0 ! ! D53 D(21,2,16,17) -124.1135 -DE/DX = 0.0 ! ! D54 D(21,2,16,19) 101.9953 -DE/DX = 0.0 ! ! D55 D(14,2,21,1) 109.662 -DE/DX = 0.0 ! ! D56 D(8,3,4,1) 35.5804 -DE/DX = 0.0 ! ! D57 D(8,3,4,23) -158.8821 -DE/DX = 0.0 ! ! D58 D(11,3,4,1) -170.1457 -DE/DX = 0.0 ! ! D59 D(11,3,4,23) -4.6082 -DE/DX = 0.0 ! ! D60 D(15,3,4,1) -61.4322 -DE/DX = 0.0 ! ! D61 D(15,3,4,23) 104.1054 -DE/DX = 0.0 ! ! D62 D(4,3,8,5) -33.6641 -DE/DX = 0.0 ! ! D63 D(4,3,8,9) -159.7584 -DE/DX = 0.0 ! ! D64 D(4,3,8,10) 86.1188 -DE/DX = 0.0 ! ! D65 D(11,3,8,5) 171.1794 -DE/DX = 0.0 ! ! D66 D(11,3,8,9) 45.0851 -DE/DX = 0.0 ! ! D67 D(11,3,8,10) -69.0377 -DE/DX = 0.0 ! ! D68 D(15,3,8,5) 89.6364 -DE/DX = 0.0 ! ! D69 D(15,3,8,9) -36.458 -DE/DX = 0.0 ! ! D70 D(15,3,8,10) -150.5808 -DE/DX = 0.0 ! ! D71 D(20,3,8,5) 72.8524 -DE/DX = 0.0 ! ! D72 D(20,3,8,9) -53.2419 -DE/DX = 0.0 ! ! D73 D(20,3,8,10) -167.3647 -DE/DX = 0.0 ! ! D74 D(4,3,15,9) 137.7573 -DE/DX = 0.0 ! ! D75 D(4,3,15,17) 81.5063 -DE/DX = 0.0 ! ! D76 D(4,3,15,18) -144.6248 -DE/DX = 0.0 ! ! D77 D(8,3,15,9) 19.498 -DE/DX = 0.0 ! ! D78 D(8,3,15,17) -36.753 -DE/DX = 0.0 ! ! D79 D(8,3,15,18) 97.1159 -DE/DX = 0.0 ! ! D80 D(11,3,15,9) -97.7371 -DE/DX = 0.0 ! ! D81 D(11,3,15,17) -153.9881 -DE/DX = 0.0 ! ! D82 D(11,3,15,18) -20.1192 -DE/DX = 0.0 ! ! D83 D(20,3,15,9) -179.6225 -DE/DX = 0.0 ! ! D84 D(20,3,15,17) 124.1266 -DE/DX = 0.0 ! ! D85 D(20,3,15,18) -102.0046 -DE/DX = 0.0 ! ! D86 D(1,4,13,8) 91.9497 -DE/DX = 0.0 ! ! D87 D(1,4,13,11) 154.1246 -DE/DX = 0.0 ! ! D88 D(1,4,13,14) 0.0206 -DE/DX = 0.0 ! ! D89 D(1,4,13,15) 112.4256 -DE/DX = 0.0 ! ! D90 D(23,4,13,8) -145.711 -DE/DX = 0.0 ! ! D91 D(23,4,13,11) -83.5361 -DE/DX = 0.0 ! ! D92 D(23,4,13,14) 122.3599 -DE/DX = 0.0 ! ! D93 D(23,4,13,15) -125.2351 -DE/DX = 0.0 ! ! D94 D(13,4,20,3) 60.4702 -DE/DX = 0.0 ! ! D95 D(2,5,6,16) -44.6405 -DE/DX = 0.0 ! ! D96 D(2,5,6,17) -76.0492 -DE/DX = 0.0 ! ! D97 D(2,5,6,19) -23.8301 -DE/DX = 0.0 ! ! D98 D(7,5,6,16) -159.4069 -DE/DX = 0.0 ! ! D99 D(7,5,6,17) 169.1845 -DE/DX = 0.0 ! ! D100 D(7,5,6,19) -138.5965 -DE/DX = 0.0 ! ! D101 D(8,5,6,16) 82.0981 -DE/DX = 0.0 ! ! D102 D(8,5,6,17) 50.6895 -DE/DX = 0.0 ! ! D103 D(8,5,6,19) 102.9085 -DE/DX = 0.0 ! ! D104 D(14,5,6,16) -2.911 -DE/DX = 0.0 ! ! D105 D(14,5,6,17) -34.3196 -DE/DX = 0.0 ! ! D106 D(14,5,6,19) 17.8994 -DE/DX = 0.0 ! ! D107 D(2,5,8,3) -0.0314 -DE/DX = 0.0 ! ! D108 D(2,5,8,9) 125.5944 -DE/DX = 0.0 ! ! D109 D(2,5,8,10) -118.2026 -DE/DX = 0.0 ! ! D110 D(2,5,8,13) 45.1262 -DE/DX = 0.0 ! ! D111 D(6,5,8,3) -125.6563 -DE/DX = 0.0 ! ! D112 D(6,5,8,9) -0.0305 -DE/DX = 0.0 ! ! D113 D(6,5,8,10) 116.1725 -DE/DX = 0.0 ! ! D114 D(6,5,8,13) -80.4986 -DE/DX = 0.0 ! ! D115 D(7,5,8,3) 118.139 -DE/DX = 0.0 ! ! D116 D(7,5,8,9) -116.2352 -DE/DX = 0.0 ! ! D117 D(7,5,8,10) -0.0321 -DE/DX = 0.0 ! ! D118 D(7,5,8,13) 163.2967 -DE/DX = 0.0 ! ! D119 D(14,5,8,3) -45.1545 -DE/DX = 0.0 ! ! D120 D(14,5,8,9) 80.4713 -DE/DX = 0.0 ! ! D121 D(14,5,8,10) -163.3257 -DE/DX = 0.0 ! ! D122 D(14,5,8,13) 0.0031 -DE/DX = 0.0 ! ! D123 D(6,5,14,1) -158.9831 -DE/DX = 0.0 ! ! D124 D(6,5,14,12) -96.6214 -DE/DX = 0.0 ! ! D125 D(6,5,14,13) 112.1656 -DE/DX = 0.0 ! ! D126 D(6,5,14,16) 4.8649 -DE/DX = 0.0 ! ! D127 D(6,5,14,21) -112.7395 -DE/DX = 0.0 ! ! D128 D(7,5,14,1) -49.443 -DE/DX = 0.0 ! ! D129 D(7,5,14,12) 12.9187 -DE/DX = 0.0 ! ! D130 D(7,5,14,13) -138.2943 -DE/DX = 0.0 ! ! D131 D(7,5,14,16) 114.405 -DE/DX = 0.0 ! ! D132 D(7,5,14,21) -3.1994 -DE/DX = 0.0 ! ! D133 D(8,5,14,1) 88.8447 -DE/DX = 0.0 ! ! D134 D(8,5,14,12) 151.2064 -DE/DX = 0.0 ! ! D135 D(8,5,14,13) -0.0066 -DE/DX = 0.0 ! ! D136 D(8,5,14,16) -107.3073 -DE/DX = 0.0 ! ! D137 D(8,5,14,21) 135.0882 -DE/DX = 0.0 ! ! D138 D(5,6,16,2) 28.2578 -DE/DX = 0.0 ! ! D139 D(5,6,16,14) 5.7372 -DE/DX = 0.0 ! ! D140 D(5,6,17,9) -52.5269 -DE/DX = 0.0 ! ! D141 D(5,6,17,15) -16.0138 -DE/DX = 0.0 ! ! D142 D(19,6,17,9) -169.9502 -DE/DX = 0.0 ! ! D143 D(19,6,17,15) -133.4371 -DE/DX = 0.0 ! ! D144 D(3,8,9,15) 44.6774 -DE/DX = 0.0 ! ! D145 D(3,8,9,17) 76.0918 -DE/DX = 0.0 ! ! D146 D(3,8,9,18) 23.8703 -DE/DX = 0.0 ! ! D147 D(5,8,9,15) -82.062 -DE/DX = 0.0 ! ! D148 D(5,8,9,17) -50.6476 -DE/DX = 0.0 ! ! D149 D(5,8,9,18) -102.8691 -DE/DX = 0.0 ! ! D150 D(10,8,9,15) 159.4439 -DE/DX = 0.0 ! ! D151 D(10,8,9,17) -169.1417 -DE/DX = 0.0 ! ! D152 D(10,8,9,18) 138.6368 -DE/DX = 0.0 ! ! D153 D(13,8,9,15) 2.9107 -DE/DX = 0.0 ! ! D154 D(13,8,9,17) 34.3252 -DE/DX = 0.0 ! ! D155 D(13,8,9,18) -17.8963 -DE/DX = 0.0 ! ! D156 D(5,8,13,4) -88.8517 -DE/DX = 0.0 ! ! D157 D(5,8,13,11) -151.1991 -DE/DX = 0.0 ! ! D158 D(5,8,13,14) -0.0066 -DE/DX = 0.0 ! ! D159 D(5,8,13,15) 107.3141 -DE/DX = 0.0 ! ! D160 D(5,8,13,20) -135.0709 -DE/DX = 0.0 ! ! D161 D(9,8,13,4) 158.9689 -DE/DX = 0.0 ! ! D162 D(9,8,13,11) 96.6215 -DE/DX = 0.0 ! ! D163 D(9,8,13,14) -112.186 -DE/DX = 0.0 ! ! D164 D(9,8,13,15) -4.8653 -DE/DX = 0.0 ! ! D165 D(9,8,13,20) 112.7496 -DE/DX = 0.0 ! ! D166 D(10,8,13,4) 49.4563 -DE/DX = 0.0 ! ! D167 D(10,8,13,11) -12.8912 -DE/DX = 0.0 ! ! D168 D(10,8,13,14) 138.3013 -DE/DX = 0.0 ! ! D169 D(10,8,13,15) -114.378 -DE/DX = 0.0 ! ! D170 D(10,8,13,20) 3.237 -DE/DX = 0.0 ! ! D171 D(8,9,15,3) -28.273 -DE/DX = 0.0 ! ! D172 D(8,9,15,13) -5.7388 -DE/DX = 0.0 ! ! D173 D(8,9,17,6) 52.5128 -DE/DX = 0.0 ! ! D174 D(8,9,17,16) 16.0051 -DE/DX = 0.0 ! ! D175 D(18,9,17,6) 169.9503 -DE/DX = 0.0 ! ! D176 D(18,9,17,16) 133.4426 -DE/DX = 0.0 ! ! D177 D(3,13,14,1) -25.1046 -DE/DX = 0.0 ! ! D178 D(3,13,14,2) -0.0049 -DE/DX = 0.0 ! ! D179 D(3,13,14,5) 26.845 -DE/DX = 0.0 ! ! D180 D(3,13,14,12) -0.4849 -DE/DX = 0.0 ! ! D181 D(3,13,14,16) 105.7753 -DE/DX = 0.0 ! ! D182 D(3,13,14,21) -104.3875 -DE/DX = 0.0 ! ! D183 D(4,13,14,1) -0.0104 -DE/DX = 0.0 ! ! D184 D(4,13,14,2) 25.0893 -DE/DX = 0.0 ! ! D185 D(4,13,14,5) 51.9392 -DE/DX = 0.0 ! ! D186 D(4,13,14,12) 24.6093 -DE/DX = 0.0 ! ! D187 D(4,13,14,16) 130.8695 -DE/DX = 0.0 ! ! D188 D(4,13,14,21) -79.2933 -DE/DX = 0.0 ! ! D189 D(8,13,14,1) -51.9461 -DE/DX = 0.0 ! ! D190 D(8,13,14,2) -26.8464 -DE/DX = 0.0 ! ! D191 D(8,13,14,5) 0.0035 -DE/DX = 0.0 ! ! D192 D(8,13,14,12) -27.3264 -DE/DX = 0.0 ! ! D193 D(8,13,14,16) 78.9338 -DE/DX = 0.0 ! ! D194 D(8,13,14,21) -131.229 -DE/DX = 0.0 ! ! D195 D(11,13,14,1) -24.6296 -DE/DX = 0.0 ! ! D196 D(11,13,14,2) 0.4701 -DE/DX = 0.0 ! ! D197 D(11,13,14,5) 27.32 -DE/DX = 0.0 ! ! D198 D(11,13,14,12) -0.0099 -DE/DX = 0.0 ! ! D199 D(11,13,14,16) 106.2503 -DE/DX = 0.0 ! ! D200 D(11,13,14,21) -103.9125 -DE/DX = 0.0 ! ! D201 D(15,13,14,1) -130.8625 -DE/DX = 0.0 ! ! D202 D(15,13,14,2) -105.7628 -DE/DX = 0.0 ! ! D203 D(15,13,14,5) -78.913 -DE/DX = 0.0 ! ! D204 D(15,13,14,12) -106.2428 -DE/DX = 0.0 ! ! D205 D(15,13,14,16) 0.0173 -DE/DX = 0.0 ! ! D206 D(15,13,14,21) 149.8546 -DE/DX = 0.0 ! ! D207 D(20,13,14,1) 79.2187 -DE/DX = 0.0 ! ! D208 D(20,13,14,2) 104.3185 -DE/DX = 0.0 ! ! D209 D(20,13,14,5) 131.1683 -DE/DX = 0.0 ! ! D210 D(20,13,14,12) 103.8385 -DE/DX = 0.0 ! ! D211 D(20,13,14,16) -149.9014 -DE/DX = 0.0 ! ! D212 D(20,13,14,21) -0.0642 -DE/DX = 0.0 ! ! D213 D(4,13,15,9) -14.2185 -DE/DX = 0.0 ! ! D214 D(4,13,15,17) -100.2178 -DE/DX = 0.0 ! ! D215 D(4,13,15,18) 78.5473 -DE/DX = 0.0 ! ! D216 D(8,13,15,9) 2.0814 -DE/DX = 0.0 ! ! D217 D(8,13,15,17) -83.918 -DE/DX = 0.0 ! ! D218 D(8,13,15,18) 94.8472 -DE/DX = 0.0 ! ! D219 D(11,13,15,9) -42.9951 -DE/DX = 0.0 ! ! D220 D(11,13,15,17) -128.9944 -DE/DX = 0.0 ! ! D221 D(11,13,15,18) 49.7707 -DE/DX = 0.0 ! ! D222 D(14,13,15,9) 90.25 -DE/DX = 0.0 ! ! D223 D(14,13,15,17) 4.2507 -DE/DX = 0.0 ! ! D224 D(14,13,15,18) -176.9842 -DE/DX = 0.0 ! ! D225 D(20,13,15,9) -117.2967 -DE/DX = 0.0 ! ! D226 D(20,13,15,17) 156.7039 -DE/DX = 0.0 ! ! D227 D(20,13,15,18) -24.5309 -DE/DX = 0.0 ! ! D228 D(1,14,16,6) 14.212 -DE/DX = 0.0 ! ! D229 D(1,14,16,17) 100.2227 -DE/DX = 0.0 ! ! D230 D(1,14,16,19) -78.5388 -DE/DX = 0.0 ! ! D231 D(5,14,16,6) -2.0815 -DE/DX = 0.0 ! ! D232 D(5,14,16,17) 83.9292 -DE/DX = 0.0 ! ! D233 D(5,14,16,19) -94.8323 -DE/DX = 0.0 ! ! D234 D(12,14,16,6) 43.0119 -DE/DX = 0.0 ! ! D235 D(12,14,16,17) 129.0226 -DE/DX = 0.0 ! ! D236 D(12,14,16,19) -49.7389 -DE/DX = 0.0 ! ! D237 D(13,14,16,6) -90.2908 -DE/DX = 0.0 ! ! D238 D(13,14,16,17) -4.2801 -DE/DX = 0.0 ! ! D239 D(13,14,16,19) 176.9584 -DE/DX = 0.0 ! ! D240 D(21,14,16,6) 117.3312 -DE/DX = 0.0 ! ! D241 D(21,14,16,17) -156.6581 -DE/DX = 0.0 ! ! D242 D(21,14,16,19) 24.5804 -DE/DX = 0.0 ! ! D243 D(3,15,17,6) 6.4926 -DE/DX = 0.0 ! ! D244 D(3,15,17,16) -61.3072 -DE/DX = 0.0 ! ! D245 D(13,15,17,6) 60.7965 -DE/DX = 0.0 ! ! D246 D(13,15,17,16) -7.0033 -DE/DX = 0.0 ! ! D247 D(18,15,17,6) -118.1015 -DE/DX = 0.0 ! ! D248 D(18,15,17,16) 174.0987 -DE/DX = 0.0 ! ! D249 D(2,16,17,9) -6.5188 -DE/DX = 0.0 ! ! D250 D(2,16,17,15) 61.29 -DE/DX = 0.0 ! ! D251 D(14,16,17,9) -60.7947 -DE/DX = 0.0 ! ! D252 D(14,16,17,15) 7.014 -DE/DX = 0.0 ! ! D253 D(19,16,17,9) 118.0998 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 17:22:34 2012.