Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64995/Gau-25659.inp -scrdir=/home/scan-user-1/run/64995/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25660. 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.2851809.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_ENDO_TS_UNFROZEN_DFT_FREQ ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.46101 0.9339 0.70153 C 0.29796 1.31077 1.36555 C 0.29796 1.31077 -1.36555 C 1.46101 0.9339 -0.70153 C -0.57997 2.39741 0.77911 H -1.59832 2.324 1.17515 H -0.18864 3.35696 1.1421 C -0.57997 2.39741 -0.77911 H -1.59832 2.324 -1.17515 H -0.18864 3.35696 -1.1421 H 0.23198 1.15796 -2.44022 H 0.23198 1.15796 2.44022 C -1.05608 -0.38175 0.697 C -1.05608 -0.38175 -0.697 C -0.20667 -1.50851 1.14181 C -0.20667 -1.50851 -1.14181 O 0.37779 -2.06957 0. O 0.01589 -1.93675 2.24237 O 0.01589 -1.93675 -2.24237 H -1.83778 -0.00543 1.34301 H -1.83778 -0.00543 -1.34301 H 2.25698 0.42792 1.24122 H 2.25698 0.42792 -1.24122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 estimate D2E/DX2 ! ! R2 R(1,4) 1.4031 estimate D2E/DX2 ! ! R3 R(1,13) 2.8402 estimate D2E/DX2 ! ! R4 R(1,22) 1.0867 estimate D2E/DX2 ! ! R5 R(2,5) 1.5151 estimate D2E/DX2 ! ! R6 R(2,12) 1.0875 estimate D2E/DX2 ! ! R7 R(2,13) 2.2683 estimate D2E/DX2 ! ! R8 R(2,15) 2.8728 estimate D2E/DX2 ! ! R9 R(2,20) 2.5088 estimate D2E/DX2 ! ! R10 R(3,4) 1.3913 estimate D2E/DX2 ! ! R11 R(3,8) 1.5151 estimate D2E/DX2 ! ! R12 R(3,11) 1.0875 estimate D2E/DX2 ! ! R13 R(3,14) 2.2683 estimate D2E/DX2 ! ! R14 R(3,16) 2.8728 estimate D2E/DX2 ! ! R15 R(3,21) 2.5088 estimate D2E/DX2 ! ! R16 R(4,14) 2.8402 estimate D2E/DX2 ! ! R17 R(4,23) 1.0867 estimate D2E/DX2 ! ! R18 R(5,6) 1.0951 estimate D2E/DX2 ! ! R19 R(5,7) 1.098 estimate D2E/DX2 ! ! R20 R(5,8) 1.5582 estimate D2E/DX2 ! ! R21 R(5,13) 2.8208 estimate D2E/DX2 ! ! R22 R(5,20) 2.7701 estimate D2E/DX2 ! ! R23 R(6,13) 2.8007 estimate D2E/DX2 ! ! R24 R(8,9) 1.0951 estimate D2E/DX2 ! ! R25 R(8,10) 1.098 estimate D2E/DX2 ! ! R26 R(8,14) 2.8208 estimate D2E/DX2 ! ! R27 R(8,21) 2.7701 estimate D2E/DX2 ! ! R28 R(9,14) 2.8007 estimate D2E/DX2 ! ! R29 R(11,14) 2.6587 estimate D2E/DX2 ! ! R30 R(12,13) 2.6587 estimate D2E/DX2 ! ! R31 R(13,14) 1.394 estimate D2E/DX2 ! ! R32 R(13,15) 1.4795 estimate D2E/DX2 ! ! R33 R(13,20) 1.0817 estimate D2E/DX2 ! ! R34 R(14,16) 1.4795 estimate D2E/DX2 ! ! R35 R(14,21) 1.0817 estimate D2E/DX2 ! ! R36 R(15,17) 1.4 estimate D2E/DX2 ! ! R37 R(15,18) 1.2017 estimate D2E/DX2 ! ! R38 R(16,17) 1.4 estimate D2E/DX2 ! ! R39 R(16,19) 1.2017 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.5075 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.0943 estimate D2E/DX2 ! ! A3 A(4,1,13) 89.9086 estimate D2E/DX2 ! ! A4 A(4,1,22) 119.7783 estimate D2E/DX2 ! ! A5 A(13,1,22) 115.7385 estimate D2E/DX2 ! ! A6 A(1,2,5) 119.6007 estimate D2E/DX2 ! ! A7 A(1,2,12) 118.9669 estimate D2E/DX2 ! ! A8 A(1,2,15) 81.0158 estimate D2E/DX2 ! ! A9 A(1,2,20) 124.4191 estimate D2E/DX2 ! ! A10 A(5,2,12) 116.624 estimate D2E/DX2 ! ! A11 A(5,2,15) 124.8842 estimate D2E/DX2 ! ! A12 A(12,2,15) 85.8944 estimate D2E/DX2 ! ! A13 A(12,2,20) 83.3106 estimate D2E/DX2 ! ! A14 A(15,2,20) 48.3112 estimate D2E/DX2 ! ! A15 A(4,3,8) 119.6007 estimate D2E/DX2 ! ! A16 A(4,3,11) 118.9669 estimate D2E/DX2 ! ! A17 A(4,3,16) 81.0158 estimate D2E/DX2 ! ! A18 A(4,3,21) 124.4191 estimate D2E/DX2 ! ! A19 A(8,3,11) 116.624 estimate D2E/DX2 ! ! A20 A(8,3,16) 124.8842 estimate D2E/DX2 ! ! A21 A(11,3,16) 85.8944 estimate D2E/DX2 ! ! A22 A(11,3,21) 83.3106 estimate D2E/DX2 ! ! A23 A(16,3,21) 48.3112 estimate D2E/DX2 ! ! A24 A(1,4,3) 118.5075 estimate D2E/DX2 ! ! A25 A(1,4,14) 89.9086 estimate D2E/DX2 ! ! A26 A(1,4,23) 119.7783 estimate D2E/DX2 ! ! A27 A(3,4,23) 120.0943 estimate D2E/DX2 ! ! A28 A(14,4,23) 115.7385 estimate D2E/DX2 ! ! A29 A(2,5,6) 110.5356 estimate D2E/DX2 ! ! A30 A(2,5,7) 106.9954 estimate D2E/DX2 ! ! A31 A(2,5,8) 112.7722 estimate D2E/DX2 ! ! A32 A(6,5,7) 105.6907 estimate D2E/DX2 ! ! A33 A(6,5,8) 111.2009 estimate D2E/DX2 ! ! A34 A(6,5,20) 56.3585 estimate D2E/DX2 ! ! A35 A(7,5,8) 109.3043 estimate D2E/DX2 ! ! A36 A(7,5,13) 158.5535 estimate D2E/DX2 ! ! A37 A(7,5,20) 148.4905 estimate D2E/DX2 ! ! A38 A(8,5,13) 88.332 estimate D2E/DX2 ! ! A39 A(8,5,20) 101.7453 estimate D2E/DX2 ! ! A40 A(3,8,5) 112.7722 estimate D2E/DX2 ! ! A41 A(3,8,9) 110.5356 estimate D2E/DX2 ! ! A42 A(3,8,10) 106.9954 estimate D2E/DX2 ! ! A43 A(5,8,9) 111.2009 estimate D2E/DX2 ! ! A44 A(5,8,10) 109.3043 estimate D2E/DX2 ! ! A45 A(5,8,14) 88.332 estimate D2E/DX2 ! ! A46 A(5,8,21) 101.7453 estimate D2E/DX2 ! ! A47 A(9,8,10) 105.6907 estimate D2E/DX2 ! ! A48 A(9,8,21) 56.3585 estimate D2E/DX2 ! ! A49 A(10,8,14) 158.5535 estimate D2E/DX2 ! ! A50 A(10,8,21) 148.4905 estimate D2E/DX2 ! ! A51 A(1,13,5) 52.6985 estimate D2E/DX2 ! ! A52 A(1,13,6) 73.9658 estimate D2E/DX2 ! ! A53 A(1,13,12) 45.6797 estimate D2E/DX2 ! ! A54 A(1,13,14) 90.0914 estimate D2E/DX2 ! ! A55 A(1,13,15) 80.9961 estimate D2E/DX2 ! ! A56 A(1,13,20) 118.5782 estimate D2E/DX2 ! ! A57 A(2,13,6) 49.0326 estimate D2E/DX2 ! ! A58 A(2,13,14) 107.142 estimate D2E/DX2 ! ! A59 A(5,13,12) 47.8231 estimate D2E/DX2 ! ! A60 A(5,13,14) 91.668 estimate D2E/DX2 ! ! A61 A(5,13,15) 130.1411 estimate D2E/DX2 ! ! A62 A(6,13,12) 54.7156 estimate D2E/DX2 ! ! A63 A(6,13,14) 99.83 estimate D2E/DX2 ! ! A64 A(6,13,15) 142.7114 estimate D2E/DX2 ! ! A65 A(6,13,20) 54.6898 estimate D2E/DX2 ! ! A66 A(12,13,14) 130.9704 estimate D2E/DX2 ! ! A67 A(12,13,15) 88.0387 estimate D2E/DX2 ! ! A68 A(12,13,20) 75.9393 estimate D2E/DX2 ! ! A69 A(14,13,15) 107.4967 estimate D2E/DX2 ! ! A70 A(14,13,20) 126.6719 estimate D2E/DX2 ! ! A71 A(15,13,20) 120.0203 estimate D2E/DX2 ! ! A72 A(3,14,9) 49.0326 estimate D2E/DX2 ! ! A73 A(3,14,13) 107.142 estimate D2E/DX2 ! ! A74 A(4,14,8) 52.6985 estimate D2E/DX2 ! ! A75 A(4,14,9) 73.9658 estimate D2E/DX2 ! ! A76 A(4,14,11) 45.6797 estimate D2E/DX2 ! ! A77 A(4,14,13) 90.0914 estimate D2E/DX2 ! ! A78 A(4,14,16) 80.9961 estimate D2E/DX2 ! ! A79 A(4,14,21) 118.5782 estimate D2E/DX2 ! ! A80 A(8,14,11) 47.8231 estimate D2E/DX2 ! ! A81 A(8,14,13) 91.668 estimate D2E/DX2 ! ! A82 A(8,14,16) 130.1411 estimate D2E/DX2 ! ! A83 A(9,14,11) 54.7156 estimate D2E/DX2 ! ! A84 A(9,14,13) 99.83 estimate D2E/DX2 ! ! A85 A(9,14,16) 142.7114 estimate D2E/DX2 ! ! A86 A(9,14,21) 54.6898 estimate D2E/DX2 ! ! A87 A(11,14,13) 130.9704 estimate D2E/DX2 ! ! A88 A(11,14,16) 88.0387 estimate D2E/DX2 ! ! A89 A(11,14,21) 75.9393 estimate D2E/DX2 ! ! A90 A(13,14,16) 107.4967 estimate D2E/DX2 ! ! A91 A(13,14,21) 126.6719 estimate D2E/DX2 ! ! A92 A(16,14,21) 120.0203 estimate D2E/DX2 ! ! A93 A(2,15,17) 112.5487 estimate D2E/DX2 ! ! A94 A(2,15,18) 104.2326 estimate D2E/DX2 ! ! A95 A(13,15,17) 107.438 estimate D2E/DX2 ! ! A96 A(13,15,18) 130.7726 estimate D2E/DX2 ! ! A97 A(17,15,18) 121.7876 estimate D2E/DX2 ! ! A98 A(3,16,17) 112.5487 estimate D2E/DX2 ! ! A99 A(3,16,19) 104.2326 estimate D2E/DX2 ! ! A100 A(14,16,17) 107.438 estimate D2E/DX2 ! ! A101 A(14,16,19) 130.7726 estimate D2E/DX2 ! ! A102 A(17,16,19) 121.7876 estimate D2E/DX2 ! ! A103 A(15,17,16) 109.2846 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -35.3991 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 169.9699 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 89.7789 estimate D2E/DX2 ! ! D4 D(4,1,2,20) 67.3843 estimate D2E/DX2 ! ! D5 D(22,1,2,5) 159.1367 estimate D2E/DX2 ! ! D6 D(22,1,2,12) 4.5056 estimate D2E/DX2 ! ! D7 D(22,1,2,15) -75.6853 estimate D2E/DX2 ! ! D8 D(22,1,2,20) -98.0799 estimate D2E/DX2 ! ! D9 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,4,14) -45.5498 estimate D2E/DX2 ! ! D11 D(2,1,4,23) -165.5114 estimate D2E/DX2 ! ! D12 D(13,1,4,3) 45.5498 estimate D2E/DX2 ! ! D13 D(13,1,4,14) 0.0 estimate D2E/DX2 ! ! D14 D(13,1,4,23) -119.9616 estimate D2E/DX2 ! ! D15 D(22,1,4,3) 165.5114 estimate D2E/DX2 ! ! D16 D(22,1,4,14) 119.9616 estimate D2E/DX2 ! ! D17 D(22,1,4,23) 0.0 estimate D2E/DX2 ! ! D18 D(4,1,13,5) -92.0275 estimate D2E/DX2 ! ! D19 D(4,1,13,6) -100.2055 estimate D2E/DX2 ! ! D20 D(4,1,13,12) -156.1906 estimate D2E/DX2 ! ! D21 D(4,1,13,14) 0.0 estimate D2E/DX2 ! ! D22 D(4,1,13,15) 107.707 estimate D2E/DX2 ! ! D23 D(4,1,13,20) -132.9188 estimate D2E/DX2 ! ! D24 D(22,1,13,5) 144.5658 estimate D2E/DX2 ! ! D25 D(22,1,13,6) 136.3878 estimate D2E/DX2 ! ! D26 D(22,1,13,12) 80.4027 estimate D2E/DX2 ! ! D27 D(22,1,13,14) -123.4067 estimate D2E/DX2 ! ! D28 D(22,1,13,15) -15.6997 estimate D2E/DX2 ! ! D29 D(22,1,13,20) 103.6745 estimate D2E/DX2 ! ! D30 D(1,2,5,6) 158.6839 estimate D2E/DX2 ! ! D31 D(1,2,5,7) -86.7037 estimate D2E/DX2 ! ! D32 D(1,2,5,8) 33.509 estimate D2E/DX2 ! ! D33 D(12,2,5,6) -46.107 estimate D2E/DX2 ! ! D34 D(12,2,5,7) 68.5054 estimate D2E/DX2 ! ! D35 D(12,2,5,8) -171.2819 estimate D2E/DX2 ! ! D36 D(15,2,5,6) 58.4811 estimate D2E/DX2 ! ! D37 D(15,2,5,7) 173.0935 estimate D2E/DX2 ! ! D38 D(15,2,5,8) -66.6938 estimate D2E/DX2 ! ! D39 D(1,2,15,17) -30.389 estimate D2E/DX2 ! ! D40 D(1,2,15,18) 103.539 estimate D2E/DX2 ! ! D41 D(5,2,15,17) 89.5717 estimate D2E/DX2 ! ! D42 D(5,2,15,18) -136.5004 estimate D2E/DX2 ! ! D43 D(12,2,15,17) -150.583 estimate D2E/DX2 ! ! D44 D(12,2,15,18) -16.655 estimate D2E/DX2 ! ! D45 D(20,2,15,17) 124.7223 estimate D2E/DX2 ! ! D46 D(20,2,15,18) -101.3497 estimate D2E/DX2 ! ! D47 D(8,3,4,1) 35.3991 estimate D2E/DX2 ! ! D48 D(8,3,4,23) -159.1367 estimate D2E/DX2 ! ! D49 D(11,3,4,1) -169.9699 estimate D2E/DX2 ! ! D50 D(11,3,4,23) -4.5056 estimate D2E/DX2 ! ! D51 D(16,3,4,1) -89.7789 estimate D2E/DX2 ! ! D52 D(16,3,4,23) 75.6853 estimate D2E/DX2 ! ! D53 D(21,3,4,1) -67.3843 estimate D2E/DX2 ! ! D54 D(21,3,4,23) 98.0799 estimate D2E/DX2 ! ! D55 D(4,3,8,5) -33.509 estimate D2E/DX2 ! ! D56 D(4,3,8,9) -158.6839 estimate D2E/DX2 ! ! D57 D(4,3,8,10) 86.7037 estimate D2E/DX2 ! ! D58 D(11,3,8,5) 171.2819 estimate D2E/DX2 ! ! D59 D(11,3,8,9) 46.107 estimate D2E/DX2 ! ! D60 D(11,3,8,10) -68.5054 estimate D2E/DX2 ! ! D61 D(16,3,8,5) 66.6938 estimate D2E/DX2 ! ! D62 D(16,3,8,9) -58.4811 estimate D2E/DX2 ! ! D63 D(16,3,8,10) -173.0935 estimate D2E/DX2 ! ! D64 D(4,3,16,17) 30.389 estimate D2E/DX2 ! ! D65 D(4,3,16,19) -103.539 estimate D2E/DX2 ! ! D66 D(8,3,16,17) -89.5717 estimate D2E/DX2 ! ! D67 D(8,3,16,19) 136.5004 estimate D2E/DX2 ! ! D68 D(11,3,16,17) 150.583 estimate D2E/DX2 ! ! D69 D(11,3,16,19) 16.655 estimate D2E/DX2 ! ! D70 D(21,3,16,17) -124.7223 estimate D2E/DX2 ! ! D71 D(21,3,16,19) 101.3497 estimate D2E/DX2 ! ! D72 D(1,4,14,8) 92.0275 estimate D2E/DX2 ! ! D73 D(1,4,14,9) 100.2055 estimate D2E/DX2 ! ! D74 D(1,4,14,11) 156.1906 estimate D2E/DX2 ! ! D75 D(1,4,14,13) 0.0 estimate D2E/DX2 ! ! D76 D(1,4,14,16) -107.707 estimate D2E/DX2 ! ! D77 D(1,4,14,21) 132.9188 estimate D2E/DX2 ! ! D78 D(23,4,14,8) -144.5658 estimate D2E/DX2 ! ! D79 D(23,4,14,9) -136.3878 estimate D2E/DX2 ! ! D80 D(23,4,14,11) -80.4027 estimate D2E/DX2 ! ! D81 D(23,4,14,13) 123.4067 estimate D2E/DX2 ! ! D82 D(23,4,14,16) 15.6997 estimate D2E/DX2 ! ! D83 D(23,4,14,21) -103.6745 estimate D2E/DX2 ! ! D84 D(2,5,8,3) 0.0 estimate D2E/DX2 ! ! D85 D(2,5,8,9) 124.8127 estimate D2E/DX2 ! ! D86 D(2,5,8,10) -118.8772 estimate D2E/DX2 ! ! D87 D(2,5,8,14) 48.657 estimate D2E/DX2 ! ! D88 D(2,5,8,21) 66.5665 estimate D2E/DX2 ! ! D89 D(6,5,8,3) -124.8127 estimate D2E/DX2 ! ! D90 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D91 D(6,5,8,10) 116.3101 estimate D2E/DX2 ! ! D92 D(6,5,8,14) -76.1557 estimate D2E/DX2 ! ! D93 D(6,5,8,21) -58.2462 estimate D2E/DX2 ! ! D94 D(7,5,8,3) 118.8772 estimate D2E/DX2 ! ! D95 D(7,5,8,9) -116.3101 estimate D2E/DX2 ! ! D96 D(7,5,8,10) 0.0 estimate D2E/DX2 ! ! D97 D(7,5,8,14) 167.5343 estimate D2E/DX2 ! ! D98 D(7,5,8,21) -174.5563 estimate D2E/DX2 ! ! D99 D(13,5,8,3) -48.657 estimate D2E/DX2 ! ! D100 D(13,5,8,9) 76.1557 estimate D2E/DX2 ! ! D101 D(13,5,8,10) -167.5343 estimate D2E/DX2 ! ! D102 D(13,5,8,14) 0.0 estimate D2E/DX2 ! ! D103 D(13,5,8,21) 17.9095 estimate D2E/DX2 ! ! D104 D(20,5,8,3) -66.5665 estimate D2E/DX2 ! ! D105 D(20,5,8,9) 58.2462 estimate D2E/DX2 ! ! D106 D(20,5,8,10) 174.5563 estimate D2E/DX2 ! ! D107 D(20,5,8,14) -17.9095 estimate D2E/DX2 ! ! D108 D(20,5,8,21) 0.0 estimate D2E/DX2 ! ! D109 D(7,5,13,1) -57.2959 estimate D2E/DX2 ! ! D110 D(7,5,13,12) 3.0363 estimate D2E/DX2 ! ! D111 D(7,5,13,14) -146.1397 estimate D2E/DX2 ! ! D112 D(7,5,13,15) -31.4307 estimate D2E/DX2 ! ! D113 D(8,5,13,1) 88.8437 estimate D2E/DX2 ! ! D114 D(8,5,13,12) 149.176 estimate D2E/DX2 ! ! D115 D(8,5,13,14) 0.0 estimate D2E/DX2 ! ! D116 D(8,5,13,15) 114.709 estimate D2E/DX2 ! ! D117 D(13,5,20,2) 55.6363 estimate D2E/DX2 ! ! D118 D(5,8,14,4) -88.8437 estimate D2E/DX2 ! ! D119 D(5,8,14,11) -149.176 estimate D2E/DX2 ! ! D120 D(5,8,14,13) 0.0 estimate D2E/DX2 ! ! D121 D(5,8,14,16) -114.709 estimate D2E/DX2 ! ! D122 D(10,8,14,4) 57.2959 estimate D2E/DX2 ! ! D123 D(10,8,14,11) -3.0363 estimate D2E/DX2 ! ! D124 D(10,8,14,13) 146.1397 estimate D2E/DX2 ! ! D125 D(10,8,14,16) 31.4307 estimate D2E/DX2 ! ! D126 D(14,8,21,3) -55.6363 estimate D2E/DX2 ! ! D127 D(1,13,14,3) -23.7442 estimate D2E/DX2 ! ! D128 D(1,13,14,4) 0.0 estimate D2E/DX2 ! ! D129 D(1,13,14,8) -52.6833 estimate D2E/DX2 ! ! D130 D(1,13,14,9) -73.7367 estimate D2E/DX2 ! ! D131 D(1,13,14,11) -22.4899 estimate D2E/DX2 ! ! D132 D(1,13,14,16) 80.5846 estimate D2E/DX2 ! ! D133 D(1,13,14,21) -126.6977 estimate D2E/DX2 ! ! D134 D(2,13,14,3) 0.0 estimate D2E/DX2 ! ! D135 D(2,13,14,4) 23.7442 estimate D2E/DX2 ! ! D136 D(2,13,14,8) -28.9391 estimate D2E/DX2 ! ! D137 D(2,13,14,9) -49.9925 estimate D2E/DX2 ! ! D138 D(2,13,14,11) 1.2543 estimate D2E/DX2 ! ! D139 D(2,13,14,16) 104.3289 estimate D2E/DX2 ! ! D140 D(2,13,14,21) -102.9535 estimate D2E/DX2 ! ! D141 D(5,13,14,3) 28.9391 estimate D2E/DX2 ! ! D142 D(5,13,14,4) 52.6833 estimate D2E/DX2 ! ! D143 D(5,13,14,8) 0.0 estimate D2E/DX2 ! ! D144 D(5,13,14,9) -21.0534 estimate D2E/DX2 ! ! D145 D(5,13,14,11) 30.1934 estimate D2E/DX2 ! ! D146 D(5,13,14,16) 133.2679 estimate D2E/DX2 ! ! D147 D(5,13,14,21) -74.0144 estimate D2E/DX2 ! ! D148 D(6,13,14,3) 49.9925 estimate D2E/DX2 ! ! D149 D(6,13,14,4) 73.7367 estimate D2E/DX2 ! ! D150 D(6,13,14,8) 21.0534 estimate D2E/DX2 ! ! D151 D(6,13,14,9) 0.0 estimate D2E/DX2 ! ! D152 D(6,13,14,11) 51.2468 estimate D2E/DX2 ! ! D153 D(6,13,14,16) 154.3214 estimate D2E/DX2 ! ! D154 D(6,13,14,21) -52.961 estimate D2E/DX2 ! ! D155 D(12,13,14,3) -1.2543 estimate D2E/DX2 ! ! D156 D(12,13,14,4) 22.4899 estimate D2E/DX2 ! ! D157 D(12,13,14,8) -30.1934 estimate D2E/DX2 ! ! D158 D(12,13,14,9) -51.2468 estimate D2E/DX2 ! ! D159 D(12,13,14,11) 0.0 estimate D2E/DX2 ! ! D160 D(12,13,14,16) 103.0746 estimate D2E/DX2 ! ! D161 D(12,13,14,21) -104.2078 estimate D2E/DX2 ! ! D162 D(15,13,14,3) -104.3289 estimate D2E/DX2 ! ! D163 D(15,13,14,4) -80.5846 estimate D2E/DX2 ! ! D164 D(15,13,14,8) -133.2679 estimate D2E/DX2 ! ! D165 D(15,13,14,9) -154.3214 estimate D2E/DX2 ! ! D166 D(15,13,14,11) -103.0746 estimate D2E/DX2 ! ! D167 D(15,13,14,16) 0.0 estimate D2E/DX2 ! ! D168 D(15,13,14,21) 152.7176 estimate D2E/DX2 ! ! D169 D(20,13,14,3) 102.9535 estimate D2E/DX2 ! ! D170 D(20,13,14,4) 126.6977 estimate D2E/DX2 ! ! D171 D(20,13,14,8) 74.0144 estimate D2E/DX2 ! ! D172 D(20,13,14,9) 52.961 estimate D2E/DX2 ! ! D173 D(20,13,14,11) 104.2078 estimate D2E/DX2 ! ! D174 D(20,13,14,16) -152.7176 estimate D2E/DX2 ! ! D175 D(20,13,14,21) 0.0 estimate D2E/DX2 ! ! D176 D(1,13,15,17) -81.6937 estimate D2E/DX2 ! ! D177 D(1,13,15,18) 97.8134 estimate D2E/DX2 ! ! D178 D(5,13,15,17) -102.2638 estimate D2E/DX2 ! ! D179 D(5,13,15,18) 77.2433 estimate D2E/DX2 ! ! D180 D(6,13,15,17) -129.6501 estimate D2E/DX2 ! ! D181 D(6,13,15,18) 49.8571 estimate D2E/DX2 ! ! D182 D(12,13,15,17) -127.0759 estimate D2E/DX2 ! ! D183 D(12,13,15,18) 52.4312 estimate D2E/DX2 ! ! D184 D(14,13,15,17) 5.5403 estimate D2E/DX2 ! ! D185 D(14,13,15,18) -174.9526 estimate D2E/DX2 ! ! D186 D(20,13,15,17) 160.4142 estimate D2E/DX2 ! ! D187 D(20,13,15,18) -20.0786 estimate D2E/DX2 ! ! D188 D(4,14,16,17) 81.6937 estimate D2E/DX2 ! ! D189 D(4,14,16,19) -97.8134 estimate D2E/DX2 ! ! D190 D(8,14,16,17) 102.2638 estimate D2E/DX2 ! ! D191 D(8,14,16,19) -77.2433 estimate D2E/DX2 ! ! D192 D(9,14,16,17) 129.6501 estimate D2E/DX2 ! ! D193 D(9,14,16,19) -49.8571 estimate D2E/DX2 ! ! D194 D(11,14,16,17) 127.0759 estimate D2E/DX2 ! ! D195 D(11,14,16,19) -52.4312 estimate D2E/DX2 ! ! D196 D(13,14,16,17) -5.5403 estimate D2E/DX2 ! ! D197 D(13,14,16,19) 174.9526 estimate D2E/DX2 ! ! D198 D(21,14,16,17) -160.4142 estimate D2E/DX2 ! ! D199 D(21,14,16,19) 20.0786 estimate D2E/DX2 ! ! D200 D(2,15,17,16) -63.9313 estimate D2E/DX2 ! ! D201 D(13,15,17,16) -9.1557 estimate D2E/DX2 ! ! D202 D(18,15,17,16) 171.2834 estimate D2E/DX2 ! ! D203 D(3,16,17,15) 63.9313 estimate D2E/DX2 ! ! D204 D(14,16,17,15) 9.1557 estimate D2E/DX2 ! ! D205 D(19,16,17,15) -171.2834 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 1.461008 0.933898 0.701532 2 6 0 0.297961 1.310768 1.365549 3 6 0 0.297961 1.310768 -1.365549 4 6 0 1.461008 0.933898 -0.701532 5 6 0 -0.579970 2.397406 0.779112 6 1 0 -1.598324 2.323995 1.175148 7 1 0 -0.188640 3.356959 1.142100 8 6 0 -0.579970 2.397406 -0.779112 9 1 0 -1.598324 2.323995 -1.175148 10 1 0 -0.188640 3.356959 -1.142100 11 1 0 0.231984 1.157956 -2.440222 12 1 0 0.231984 1.157956 2.440222 13 6 0 -1.056076 -0.381753 0.697001 14 6 0 -1.056076 -0.381753 -0.697001 15 6 0 -0.206671 -1.508505 1.141813 16 6 0 -0.206671 -1.508505 -1.141813 17 8 0 0.377785 -2.069573 0.000000 18 8 0 0.015890 -1.936749 2.242373 19 8 0 0.015890 -1.936749 -2.242373 20 1 0 -1.837779 -0.005432 1.343007 21 1 0 -1.837779 -0.005432 -1.343007 22 1 0 2.256983 0.427921 1.241222 23 1 0 2.256983 0.427921 -1.241222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.401569 2.731098 0.000000 4 C 1.403064 2.401569 1.391268 0.000000 5 C 2.512661 1.515075 2.559515 2.915434 0.000000 6 H 3.393552 2.158420 3.328313 3.848871 1.095116 7 H 2.964231 2.115090 3.272916 3.462881 1.098017 8 C 2.915434 2.559515 1.515075 2.512661 1.558224 9 H 3.848871 3.328313 2.158420 3.393552 2.204896 10 H 3.462881 3.272916 2.115090 2.964231 2.182873 11 H 3.381024 3.809409 1.087486 2.140968 3.543955 12 H 2.140968 1.087486 3.809409 3.381024 2.225936 13 C 2.840188 2.268259 2.992015 3.165840 2.820841 14 C 3.165840 2.992015 2.268259 2.840188 3.182658 15 C 2.990039 2.872806 3.806549 3.484883 3.940437 16 C 3.484883 3.806549 2.872806 2.990039 4.368689 17 O 3.268999 3.646615 3.646615 3.268999 4.634459 18 O 3.564151 3.375611 4.862410 4.358389 4.613142 19 O 4.358389 4.862410 3.375611 3.564151 5.316890 20 H 3.489388 2.508840 3.691889 3.993053 2.770143 21 H 3.993053 3.691889 2.508840 3.489388 3.443705 22 H 1.086671 2.152358 3.378230 2.159602 3.484353 23 H 2.159602 3.378230 2.152358 1.086671 4.001115 6 7 8 9 10 6 H 0.000000 7 H 1.747946 0.000000 8 C 2.204896 2.182873 0.000000 9 H 2.350296 2.902389 1.095116 0.000000 10 H 2.902389 2.284200 1.098017 1.747946 0.000000 11 H 4.216702 4.224402 2.225936 2.511989 2.587984 12 H 2.511989 2.587984 3.543955 4.216702 4.224402 13 C 2.800666 3.863745 3.182658 3.334673 4.255902 14 C 3.334673 4.255902 2.820841 2.800666 3.863745 15 C 4.077483 4.865497 4.368689 4.689676 5.374879 16 C 4.689676 5.374879 3.940437 4.077483 4.865497 17 O 4.958772 5.574269 4.634459 4.958772 5.574269 18 O 4.679594 5.410710 5.316890 5.695531 6.286480 19 O 5.695531 6.286480 4.613142 4.679594 5.410710 20 H 2.347711 3.750426 3.443705 3.438702 4.494562 21 H 3.438702 4.494562 2.770143 2.347711 3.750426 22 H 4.296842 3.817088 4.001115 4.929232 4.498951 23 H 4.929232 4.498951 3.484353 4.296842 3.817088 11 12 13 14 15 11 H 0.000000 12 H 4.880444 0.000000 13 C 3.724509 2.658688 0.000000 14 C 2.658688 3.724509 1.394002 0.000000 15 C 4.487027 2.998049 1.479499 2.317821 0.000000 16 C 2.998049 4.487027 2.317821 1.479499 2.283626 17 O 4.048813 4.048813 2.321746 2.321746 1.400044 18 O 5.616991 3.108543 2.440348 3.493858 1.201732 19 O 3.108543 5.616991 3.493858 2.440348 3.418427 20 H 4.466566 2.615582 1.081666 2.216824 2.227155 21 H 2.615582 4.466566 2.216824 1.081666 3.330777 22 H 4.264575 2.463975 3.453709 3.922836 3.135159 23 H 2.463975 4.264575 3.922836 3.453709 3.936774 16 17 18 19 20 16 C 0.000000 17 O 1.400044 0.000000 18 O 3.418427 2.275269 0.000000 19 O 1.201732 2.275269 4.484746 0.000000 20 H 3.330777 3.312562 2.823992 4.474486 0.000000 21 H 2.227155 3.312562 4.474486 2.823992 2.686014 22 H 3.936774 3.362959 3.408294 4.769654 4.118887 23 H 3.135159 3.362959 4.769654 3.408294 4.861390 21 22 23 21 H 0.000000 22 H 4.861390 0.000000 23 H 4.118887 2.482444 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461008 0.933898 -0.701532 2 6 0 -0.297961 1.310768 -1.365549 3 6 0 -0.297961 1.310768 1.365549 4 6 0 -1.461008 0.933898 0.701532 5 6 0 0.579970 2.397406 -0.779112 6 1 0 1.598324 2.323995 -1.175148 7 1 0 0.188640 3.356959 -1.142100 8 6 0 0.579970 2.397406 0.779112 9 1 0 1.598324 2.323995 1.175148 10 1 0 0.188640 3.356959 1.142100 11 1 0 -0.231984 1.157956 2.440222 12 1 0 -0.231984 1.157956 -2.440222 13 6 0 1.056076 -0.381753 -0.697001 14 6 0 1.056076 -0.381753 0.697001 15 6 0 0.206671 -1.508505 -1.141813 16 6 0 0.206671 -1.508505 1.141813 17 8 0 -0.377785 -2.069573 0.000000 18 8 0 -0.015890 -1.936749 -2.242373 19 8 0 -0.015890 -1.936749 2.242373 20 1 0 1.837779 -0.005432 -1.343007 21 1 0 1.837779 -0.005432 1.343007 22 1 0 -2.256983 0.427921 -1.241222 23 1 0 -2.256983 0.427921 1.241222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8477724 0.6467328 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 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 813.3746243546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396757 A.U. after 16 cycles Convg = 0.2404D-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 -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27656 0.30572 0.32446 0.38984 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44298 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57121 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82095 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83575 0.84459 0.85551 0.86018 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97258 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07566 1.07800 1.08166 Alpha virt. eigenvalues -- 1.14950 1.15946 1.18251 1.19679 1.23767 Alpha virt. eigenvalues -- 1.24277 1.31787 1.35075 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43686 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50209 1.51626 1.52385 1.61585 1.63368 Alpha virt. eigenvalues -- 1.69146 1.71426 1.72024 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77919 1.79646 1.80455 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85991 1.86529 1.89842 Alpha virt. eigenvalues -- 1.92885 1.95318 1.96029 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07179 2.08689 2.08814 Alpha virt. eigenvalues -- 2.13519 2.14457 2.22479 2.22563 2.25999 Alpha virt. eigenvalues -- 2.26702 2.29473 2.29541 2.31464 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42270 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58155 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67078 2.67365 2.69212 2.69765 Alpha virt. eigenvalues -- 2.72641 2.81355 2.83419 2.89748 2.92082 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08483 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09582 4.10946 4.17763 4.30263 Alpha virt. eigenvalues -- 4.34172 4.40756 4.41731 4.50919 4.54859 Alpha virt. eigenvalues -- 4.55469 4.74087 4.93954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896004 0.546423 -0.042805 0.512306 -0.031222 0.003595 2 C 0.546423 4.989218 -0.021651 -0.042805 0.372819 -0.033835 3 C -0.042805 -0.021651 4.989218 0.546423 -0.031956 0.001401 4 C 0.512306 -0.042805 0.546423 4.896004 -0.028367 0.000743 5 C -0.031222 0.372819 -0.031956 -0.028367 5.061505 0.364449 6 H 0.003595 -0.033835 0.001401 0.000743 0.364449 0.587032 7 H -0.005806 -0.035599 0.001682 0.001668 0.375138 -0.037924 8 C -0.028367 -0.031956 0.372819 -0.031222 0.327556 -0.029469 9 H 0.000743 0.001401 -0.033835 0.003595 -0.029469 -0.009550 10 H 0.001668 0.001682 -0.035599 -0.005806 -0.032128 0.004233 11 H 0.006671 0.000227 0.364726 -0.038225 0.004711 -0.000143 12 H -0.038225 0.364726 0.000227 0.006671 -0.045638 -0.001301 13 C -0.003743 0.100707 -0.018697 -0.030023 -0.012752 -0.005208 14 C -0.030023 -0.018697 0.100707 -0.003743 -0.010363 0.001199 15 C -0.002571 -0.005501 0.000234 -0.000912 0.000742 0.000256 16 C -0.000912 0.000234 -0.005501 -0.002571 0.000133 -0.000019 17 O 0.003592 -0.002029 -0.002029 0.003592 -0.000007 0.000000 18 O -0.002277 -0.002598 0.000023 0.000144 0.000089 0.000004 19 O 0.000144 0.000023 -0.002598 -0.002277 0.000000 0.000000 20 H 0.000293 -0.009886 0.000943 0.000618 -0.003140 0.004557 21 H 0.000618 0.000943 -0.009886 0.000293 -0.000388 -0.000242 22 H 0.372197 -0.047013 0.005500 -0.045387 0.005055 -0.000151 23 H -0.045387 0.005500 -0.047013 0.372197 -0.000087 0.000012 7 8 9 10 11 12 1 C -0.005806 -0.028367 0.000743 0.001668 0.006671 -0.038225 2 C -0.035599 -0.031956 0.001401 0.001682 0.000227 0.364726 3 C 0.001682 0.372819 -0.033835 -0.035599 0.364726 0.000227 4 C 0.001668 -0.031222 0.003595 -0.005806 -0.038225 0.006671 5 C 0.375138 0.327556 -0.029469 -0.032128 0.004711 -0.045638 6 H -0.037924 -0.029469 -0.009550 0.004233 -0.000143 -0.001301 7 H 0.570712 -0.032128 0.004233 -0.011443 -0.000094 -0.000719 8 C -0.032128 5.061505 0.364449 0.375138 -0.045638 0.004711 9 H 0.004233 0.364449 0.587032 -0.037924 -0.001301 -0.000143 10 H -0.011443 0.375138 -0.037924 0.570712 -0.000719 -0.000094 11 H -0.000094 -0.045638 -0.001301 -0.000719 0.559468 -0.000004 12 H -0.000719 0.004711 -0.000143 -0.000094 -0.000004 0.559468 13 C 0.002102 -0.010363 0.001199 0.000187 0.001416 -0.013648 14 C 0.000187 -0.012752 -0.005208 0.002102 -0.013648 0.001416 15 C -0.000028 0.000133 -0.000019 0.000002 -0.000021 -0.000207 16 C 0.000002 0.000742 0.000256 -0.000028 -0.000207 -0.000021 17 O 0.000000 -0.000007 0.000000 0.000000 0.000070 0.000070 18 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.002779 19 O 0.000000 0.000089 0.000004 -0.000001 0.002779 0.000000 20 H 0.000061 -0.000388 -0.000242 0.000014 -0.000042 -0.000242 21 H 0.000014 -0.003140 0.004557 0.000061 -0.000242 -0.000042 22 H -0.000088 -0.000087 0.000012 -0.000002 -0.000121 -0.006574 23 H -0.000002 0.005055 -0.000151 -0.000088 -0.006574 -0.000121 13 14 15 16 17 18 1 C -0.003743 -0.030023 -0.002571 -0.000912 0.003592 -0.002277 2 C 0.100707 -0.018697 -0.005501 0.000234 -0.002029 -0.002598 3 C -0.018697 0.100707 0.000234 -0.005501 -0.002029 0.000023 4 C -0.030023 -0.003743 -0.000912 -0.002571 0.003592 0.000144 5 C -0.012752 -0.010363 0.000742 0.000133 -0.000007 0.000089 6 H -0.005208 0.001199 0.000256 -0.000019 0.000000 0.000004 7 H 0.002102 0.000187 -0.000028 0.000002 0.000000 -0.000001 8 C -0.010363 -0.012752 0.000133 0.000742 -0.000007 0.000000 9 H 0.001199 -0.005208 -0.000019 0.000256 0.000000 0.000000 10 H 0.000187 0.002102 0.000002 -0.000028 0.000000 0.000000 11 H 0.001416 -0.013648 -0.000021 -0.000207 0.000070 0.000000 12 H -0.013648 0.001416 -0.000207 -0.000021 0.000070 0.002779 13 C 5.397132 0.368451 0.325394 -0.030438 -0.099415 -0.074189 14 C 0.368451 5.397132 -0.030438 0.325394 -0.099415 0.003664 15 C 0.325394 -0.030438 4.305762 -0.025543 0.215541 0.610138 16 C -0.030438 0.325394 -0.025543 4.305762 0.215541 0.000059 17 O -0.099415 -0.099415 0.215541 0.215541 8.360700 -0.065070 18 O -0.074189 0.003664 0.610138 0.000059 -0.065070 7.984616 19 O 0.003664 -0.074189 0.000059 0.610138 -0.065070 -0.000027 20 H 0.356128 -0.030382 -0.026619 0.003712 0.002655 0.000418 21 H -0.030382 0.356128 0.003712 -0.026619 0.002655 -0.000034 22 H 0.000664 -0.000076 0.001552 -0.000066 -0.000306 0.000300 23 H -0.000076 0.000664 -0.000066 0.001552 -0.000306 0.000002 19 20 21 22 23 1 C 0.000144 0.000293 0.000618 0.372197 -0.045387 2 C 0.000023 -0.009886 0.000943 -0.047013 0.005500 3 C -0.002598 0.000943 -0.009886 0.005500 -0.047013 4 C -0.002277 0.000618 0.000293 -0.045387 0.372197 5 C 0.000000 -0.003140 -0.000388 0.005055 -0.000087 6 H 0.000000 0.004557 -0.000242 -0.000151 0.000012 7 H 0.000000 0.000061 0.000014 -0.000088 -0.000002 8 C 0.000089 -0.000388 -0.003140 -0.000087 0.005055 9 H 0.000004 -0.000242 0.004557 0.000012 -0.000151 10 H -0.000001 0.000014 0.000061 -0.000002 -0.000088 11 H 0.002779 -0.000042 -0.000242 -0.000121 -0.006574 12 H 0.000000 -0.000242 -0.000042 -0.006574 -0.000121 13 C 0.003664 0.356128 -0.030382 0.000664 -0.000076 14 C -0.074189 -0.030382 0.356128 -0.000076 0.000664 15 C 0.000059 -0.026619 0.003712 0.001552 -0.000066 16 C 0.610138 0.003712 -0.026619 -0.000066 0.001552 17 O -0.065070 0.002655 0.002655 -0.000306 -0.000306 18 O -0.000027 0.000418 -0.000034 0.000300 0.000002 19 O 7.984616 -0.000034 0.000418 0.000002 0.000300 20 H -0.000034 0.527678 -0.002602 -0.000073 0.000007 21 H 0.000418 -0.002602 0.527678 0.000007 -0.000073 22 H 0.000002 -0.000073 0.000007 0.557642 -0.006169 23 H 0.000300 0.000007 -0.000073 -0.006169 0.557642 Mulliken atomic charges: 1 1 C -0.112916 2 C -0.132333 3 C -0.132333 4 C -0.112916 5 C -0.286681 6 H 0.150362 7 H 0.168035 8 C -0.286681 9 H 0.150362 10 H 0.168035 11 H 0.166910 12 H 0.166910 13 C -0.228110 14 C -0.228110 15 C 0.628400 16 C 0.628400 17 O -0.470763 18 O -0.458038 19 O -0.458038 20 H 0.176567 21 H 0.176567 22 H 0.163184 23 H 0.163184 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050268 2 C 0.034577 3 C 0.034577 4 C 0.050268 5 C 0.031717 8 C 0.031717 13 C -0.051542 14 C -0.051542 15 C 0.628400 16 C 0.628400 17 O -0.470763 18 O -0.458038 19 O -0.458038 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.8701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5516 Y= 5.9141 Z= 0.0000 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1610 YY= -81.1742 ZZ= -82.0844 XY= -0.6968 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3122 YY= -3.7010 ZZ= -4.6112 XY= -0.6968 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7508 YYY= 12.7865 ZZZ= 0.0000 XYY= 9.5766 XXY= -7.9239 XXZ= 0.0000 XZZ= 1.0037 YZZ= 27.6188 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7410 YYYY= -1271.6775 ZZZZ= -846.9415 XXXY= 14.3671 XXXZ= 0.0000 YYYX= -3.5586 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -282.7836 XXZZ= -183.2096 YYZZ= -393.4605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2264 N-N= 8.133746243546D+02 E-N=-3.054120220666D+03 KE= 6.071004210748D+02 Symmetry A' KE= 3.421623824854D+02 Symmetry A" KE= 2.649380385894D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008250 0.000004597 -0.000001198 2 6 -0.000002265 -0.000005628 -0.000005398 3 6 -0.000002265 -0.000005628 0.000005398 4 6 -0.000008250 0.000004597 0.000001198 5 6 -0.000007880 0.000000118 0.000002627 6 1 -0.000006149 -0.000005331 -0.000000114 7 1 -0.000009886 -0.000000232 -0.000000405 8 6 -0.000007880 0.000000118 -0.000002627 9 1 -0.000006149 -0.000005331 0.000000114 10 1 -0.000009886 -0.000000232 0.000000405 11 1 -0.000000127 0.000002765 -0.000001965 12 1 -0.000000127 0.000002765 0.000001965 13 6 0.000012094 0.000003040 -0.000007863 14 6 0.000012094 0.000003040 0.000007863 15 6 0.000002926 -0.000003215 -0.000000586 16 6 0.000002926 -0.000003215 0.000000586 17 8 0.000011235 0.000001589 0.000000000 18 8 0.000010944 0.000000741 0.000001250 19 8 0.000010944 0.000000741 -0.000001250 20 1 0.000002039 -0.000008827 0.000000384 21 1 0.000002039 -0.000008827 -0.000000384 22 1 0.000000938 0.000011177 0.000001143 23 1 0.000000938 0.000011177 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012094 RMS 0.000005473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004022 RMS 0.000000635 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 --- 0.00740 0.00840 0.01632 0.01667 0.01809 Eigenvalues --- 0.02218 0.02232 0.02354 0.02428 0.02649 Eigenvalues --- 0.03035 0.03317 0.03422 0.03510 0.03536 Eigenvalues --- 0.03740 0.03743 0.03963 0.04036 0.04363 Eigenvalues --- 0.04593 0.04956 0.05036 0.05612 0.05967 Eigenvalues --- 0.06496 0.06715 0.06909 0.07322 0.07821 Eigenvalues --- 0.07971 0.08345 0.08922 0.09060 0.10507 Eigenvalues --- 0.11996 0.12491 0.12517 0.13774 0.14967 Eigenvalues --- 0.15279 0.16506 0.18059 0.22231 0.24517 Eigenvalues --- 0.24961 0.26454 0.27023 0.27189 0.27844 Eigenvalues --- 0.28189 0.30621 0.31253 0.32492 0.33902 Eigenvalues --- 0.33902 0.35200 0.35200 0.37614 0.42158 Eigenvalues --- 0.43707 1.03958 1.03958 RFO step: Lambda= 0.00000000D+00 EMin= 7.40199133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.02D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00000 0.00000 -0.00001 -0.00001 2.62910 R2 2.65141 0.00000 0.00000 -0.00001 -0.00001 2.65140 R3 5.36718 0.00000 0.00000 -0.00005 -0.00005 5.36713 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 4.28639 0.00000 0.00000 -0.00004 -0.00004 4.28635 R8 5.42882 0.00000 0.00000 -0.00001 -0.00001 5.42881 R9 4.74102 0.00000 0.00000 -0.00003 -0.00003 4.74099 R10 2.62912 0.00000 0.00000 -0.00001 -0.00001 2.62910 R11 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R12 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R13 4.28639 0.00000 0.00000 -0.00004 -0.00004 4.28635 R14 5.42882 0.00000 0.00000 -0.00001 -0.00001 5.42881 R15 4.74102 0.00000 0.00000 -0.00003 -0.00003 4.74099 R16 5.36718 0.00000 0.00000 -0.00005 -0.00005 5.36713 R17 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R18 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R21 5.33062 0.00000 0.00000 0.00000 0.00000 5.33061 R22 5.23481 0.00000 0.00000 0.00001 0.00001 5.23482 R23 5.29249 0.00000 0.00000 0.00001 0.00001 5.29251 R24 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R25 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R26 5.33062 0.00000 0.00000 0.00000 0.00000 5.33061 R27 5.23481 0.00000 0.00000 0.00001 0.00001 5.23482 R28 5.29249 0.00000 0.00000 0.00001 0.00001 5.29251 R29 5.02419 0.00000 0.00000 0.00000 0.00000 5.02419 R30 5.02419 0.00000 0.00000 0.00000 0.00000 5.02419 R31 2.63428 0.00000 0.00000 -0.00001 -0.00001 2.63427 R32 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R33 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R34 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R35 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R36 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R37 2.27094 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -0.91508 D196 -0.09670 0.00000 0.00000 -0.00001 -0.00001 -0.09671 D197 3.05350 0.00000 0.00000 0.00002 0.00002 3.05351 D198 -2.79976 0.00000 0.00000 0.00001 0.00001 -2.79975 D199 0.35044 0.00000 0.00000 0.00003 0.00003 0.35047 D200 -1.11581 0.00000 0.00000 0.00000 0.00000 -1.11581 D201 -0.15980 0.00000 0.00000 -0.00002 -0.00002 -0.15981 D202 2.98946 0.00000 0.00000 0.00001 0.00001 2.98947 D203 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D204 0.15980 0.00000 0.00000 0.00002 0.00002 0.15981 D205 -2.98946 0.00000 0.00000 -0.00001 -0.00001 -2.98947 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-8.729003D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,13) 2.8402 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,13) 2.2683 -DE/DX = 0.0 ! ! R8 R(2,15) 2.8728 -DE/DX = 0.0 ! ! R9 R(2,20) 2.5088 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R11 R(3,8) 1.5151 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(3,14) 2.2683 -DE/DX = 0.0 ! ! R14 R(3,16) 2.8728 -DE/DX = 0.0 ! ! R15 R(3,21) 2.5088 -DE/DX = 0.0 ! ! R16 R(4,14) 2.8402 -DE/DX = 0.0 ! ! R17 R(4,23) 1.0867 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R19 R(5,7) 1.098 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5582 -DE/DX = 0.0 ! ! R21 R(5,13) 2.8208 -DE/DX = 0.0 ! ! R22 R(5,20) 2.7701 -DE/DX = 0.0 ! ! R23 R(6,13) 2.8007 -DE/DX = 0.0 ! ! R24 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R25 R(8,10) 1.098 -DE/DX = 0.0 ! ! R26 R(8,14) 2.8208 -DE/DX = 0.0 ! ! R27 R(8,21) 2.7701 -DE/DX = 0.0 ! ! R28 R(9,14) 2.8007 -DE/DX = 0.0 ! ! R29 R(11,14) 2.6587 -DE/DX = 0.0 ! ! R30 R(12,13) 2.6587 -DE/DX = 0.0 ! ! R31 R(13,14) 1.394 -DE/DX = 0.0 ! ! R32 R(13,15) 1.4795 -DE/DX = 0.0 ! ! R33 R(13,20) 1.0817 -DE/DX = 0.0 ! ! R34 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R35 R(14,21) 1.0817 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4 -DE/DX = 0.0 ! ! R37 R(15,18) 1.2017 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4 -DE/DX = 0.0 ! ! R39 R(16,19) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5075 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0943 -DE/DX = 0.0 ! ! A3 A(4,1,13) 89.9086 -DE/DX = 0.0 ! ! A4 A(4,1,22) 119.7783 -DE/DX = 0.0 ! ! A5 A(13,1,22) 115.7385 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6007 -DE/DX = 0.0 ! ! A7 A(1,2,12) 118.9669 -DE/DX = 0.0 ! ! A8 A(1,2,15) 81.0158 -DE/DX = 0.0 ! ! A9 A(1,2,20) 124.4191 -DE/DX = 0.0 ! ! A10 A(5,2,12) 116.624 -DE/DX = 0.0 ! ! A11 A(5,2,15) 124.8842 -DE/DX = 0.0 ! ! A12 A(12,2,15) 85.8944 -DE/DX = 0.0 ! ! A13 A(12,2,20) 83.3106 -DE/DX = 0.0 ! ! A14 A(15,2,20) 48.3112 -DE/DX = 0.0 ! ! A15 A(4,3,8) 119.6007 -DE/DX = 0.0 ! ! A16 A(4,3,11) 118.9669 -DE/DX = 0.0 ! ! A17 A(4,3,16) 81.0158 -DE/DX = 0.0 ! ! A18 A(4,3,21) 124.4191 -DE/DX = 0.0 ! ! A19 A(8,3,11) 116.624 -DE/DX = 0.0 ! ! A20 A(8,3,16) 124.8842 -DE/DX = 0.0 ! ! A21 A(11,3,16) 85.8944 -DE/DX = 0.0 ! ! A22 A(11,3,21) 83.3106 -DE/DX = 0.0 ! ! A23 A(16,3,21) 48.3112 -DE/DX = 0.0 ! ! A24 A(1,4,3) 118.5075 -DE/DX = 0.0 ! ! A25 A(1,4,14) 89.9086 -DE/DX = 0.0 ! ! A26 A(1,4,23) 119.7783 -DE/DX = 0.0 ! ! A27 A(3,4,23) 120.0943 -DE/DX = 0.0 ! ! A28 A(14,4,23) 115.7385 -DE/DX = 0.0 ! ! A29 A(2,5,6) 110.5356 -DE/DX = 0.0 ! ! A30 A(2,5,7) 106.9954 -DE/DX = 0.0 ! ! A31 A(2,5,8) 112.7722 -DE/DX = 0.0 ! ! A32 A(6,5,7) 105.6907 -DE/DX = 0.0 ! ! A33 A(6,5,8) 111.2009 -DE/DX = 0.0 ! ! A34 A(6,5,20) 56.3585 -DE/DX = 0.0 ! ! A35 A(7,5,8) 109.3043 -DE/DX = 0.0 ! ! A36 A(7,5,13) 158.5535 -DE/DX = 0.0 ! ! A37 A(7,5,20) 148.4905 -DE/DX = 0.0 ! ! A38 A(8,5,13) 88.332 -DE/DX = 0.0 ! ! A39 A(8,5,20) 101.7453 -DE/DX = 0.0 ! ! A40 A(3,8,5) 112.7722 -DE/DX = 0.0 ! ! A41 A(3,8,9) 110.5356 -DE/DX = 0.0 ! ! A42 A(3,8,10) 106.9954 -DE/DX = 0.0 ! ! A43 A(5,8,9) 111.2009 -DE/DX = 0.0 ! ! A44 A(5,8,10) 109.3043 -DE/DX = 0.0 ! ! A45 A(5,8,14) 88.332 -DE/DX = 0.0 ! ! A46 A(5,8,21) 101.7453 -DE/DX = 0.0 ! ! A47 A(9,8,10) 105.6907 -DE/DX = 0.0 ! ! A48 A(9,8,21) 56.3585 -DE/DX = 0.0 ! ! A49 A(10,8,14) 158.5535 -DE/DX = 0.0 ! ! A50 A(10,8,21) 148.4905 -DE/DX = 0.0 ! ! A51 A(1,13,5) 52.6985 -DE/DX = 0.0 ! ! A52 A(1,13,6) 73.9658 -DE/DX = 0.0 ! ! A53 A(1,13,12) 45.6797 -DE/DX = 0.0 ! ! A54 A(1,13,14) 90.0914 -DE/DX = 0.0 ! ! A55 A(1,13,15) 80.9961 -DE/DX = 0.0 ! ! A56 A(1,13,20) 118.5782 -DE/DX = 0.0 ! ! A57 A(2,13,6) 49.0326 -DE/DX = 0.0 ! ! A58 A(2,13,14) 107.142 -DE/DX = 0.0 ! ! A59 A(5,13,12) 47.8231 -DE/DX = 0.0 ! ! A60 A(5,13,14) 91.668 -DE/DX = 0.0 ! ! A61 A(5,13,15) 130.1411 -DE/DX = 0.0 ! ! A62 A(6,13,12) 54.7156 -DE/DX = 0.0 ! ! A63 A(6,13,14) 99.83 -DE/DX = 0.0 ! ! A64 A(6,13,15) 142.7114 -DE/DX = 0.0 ! ! A65 A(6,13,20) 54.6898 -DE/DX = 0.0 ! ! A66 A(12,13,14) 130.9704 -DE/DX = 0.0 ! ! A67 A(12,13,15) 88.0387 -DE/DX = 0.0 ! ! A68 A(12,13,20) 75.9393 -DE/DX = 0.0 ! ! A69 A(14,13,15) 107.4967 -DE/DX = 0.0 ! ! A70 A(14,13,20) 126.6719 -DE/DX = 0.0 ! ! A71 A(15,13,20) 120.0203 -DE/DX = 0.0 ! ! A72 A(3,14,9) 49.0326 -DE/DX = 0.0 ! ! A73 A(3,14,13) 107.142 -DE/DX = 0.0 ! ! A74 A(4,14,8) 52.6985 -DE/DX = 0.0 ! ! A75 A(4,14,9) 73.9658 -DE/DX = 0.0 ! ! A76 A(4,14,11) 45.6797 -DE/DX = 0.0 ! ! A77 A(4,14,13) 90.0914 -DE/DX = 0.0 ! ! A78 A(4,14,16) 80.9961 -DE/DX = 0.0 ! ! A79 A(4,14,21) 118.5782 -DE/DX = 0.0 ! ! A80 A(8,14,11) 47.8231 -DE/DX = 0.0 ! ! A81 A(8,14,13) 91.668 -DE/DX = 0.0 ! ! A82 A(8,14,16) 130.1411 -DE/DX = 0.0 ! ! A83 A(9,14,11) 54.7156 -DE/DX = 0.0 ! ! A84 A(9,14,13) 99.83 -DE/DX = 0.0 ! ! A85 A(9,14,16) 142.7114 -DE/DX = 0.0 ! ! A86 A(9,14,21) 54.6898 -DE/DX = 0.0 ! ! A87 A(11,14,13) 130.9704 -DE/DX = 0.0 ! ! A88 A(11,14,16) 88.0387 -DE/DX = 0.0 ! ! A89 A(11,14,21) 75.9393 -DE/DX = 0.0 ! ! A90 A(13,14,16) 107.4967 -DE/DX = 0.0 ! ! A91 A(13,14,21) 126.6719 -DE/DX = 0.0 ! ! A92 A(16,14,21) 120.0203 -DE/DX = 0.0 ! ! A93 A(2,15,17) 112.5487 -DE/DX = 0.0 ! ! A94 A(2,15,18) 104.2326 -DE/DX = 0.0 ! ! A95 A(13,15,17) 107.438 -DE/DX = 0.0 ! ! A96 A(13,15,18) 130.7726 -DE/DX = 0.0 ! ! A97 A(17,15,18) 121.7876 -DE/DX = 0.0 ! ! A98 A(3,16,17) 112.5487 -DE/DX = 0.0 ! ! A99 A(3,16,19) 104.2326 -DE/DX = 0.0 ! ! A100 A(14,16,17) 107.438 -DE/DX = 0.0 ! ! A101 A(14,16,19) 130.7726 -DE/DX = 0.0 ! ! A102 A(17,16,19) 121.7876 -DE/DX = 0.0 ! ! A103 A(15,17,16) 109.2846 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.3991 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.9699 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 89.7789 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) 67.3843 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) 159.1367 -DE/DX = 0.0 ! ! D6 D(22,1,2,12) 4.5056 -DE/DX = 0.0 ! ! D7 D(22,1,2,15) -75.6853 -DE/DX = 0.0 ! ! D8 D(22,1,2,20) -98.0799 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,14) -45.5498 -DE/DX = 0.0 ! ! D11 D(2,1,4,23) -165.5114 -DE/DX = 0.0 ! ! D12 D(13,1,4,3) 45.5498 -DE/DX = 0.0 ! ! D13 D(13,1,4,14) 0.0 -DE/DX = 0.0 ! ! D14 D(13,1,4,23) -119.9616 -DE/DX = 0.0 ! ! D15 D(22,1,4,3) 165.5114 -DE/DX = 0.0 ! ! D16 D(22,1,4,14) 119.9616 -DE/DX = 0.0 ! ! D17 D(22,1,4,23) 0.0 -DE/DX = 0.0 ! ! D18 D(4,1,13,5) -92.0275 -DE/DX = 0.0 ! ! D19 D(4,1,13,6) -100.2055 -DE/DX = 0.0 ! ! D20 D(4,1,13,12) -156.1906 -DE/DX = 0.0 ! ! D21 D(4,1,13,14) 0.0 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) 107.707 -DE/DX = 0.0 ! ! D23 D(4,1,13,20) -132.9188 -DE/DX = 0.0 ! ! D24 D(22,1,13,5) 144.5658 -DE/DX = 0.0 ! ! D25 D(22,1,13,6) 136.3878 -DE/DX = 0.0 ! ! D26 D(22,1,13,12) 80.4027 -DE/DX = 0.0 ! ! D27 D(22,1,13,14) -123.4067 -DE/DX = 0.0 ! ! D28 D(22,1,13,15) -15.6997 -DE/DX = 0.0 ! ! D29 D(22,1,13,20) 103.6745 -DE/DX = 0.0 ! ! D30 D(1,2,5,6) 158.6839 -DE/DX = 0.0 ! ! D31 D(1,2,5,7) -86.7037 -DE/DX = 0.0 ! ! D32 D(1,2,5,8) 33.509 -DE/DX = 0.0 ! ! D33 D(12,2,5,6) -46.107 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 68.5054 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -171.2819 -DE/DX = 0.0 ! ! D36 D(15,2,5,6) 58.4811 -DE/DX = 0.0 ! ! D37 D(15,2,5,7) 173.0935 -DE/DX = 0.0 ! ! D38 D(15,2,5,8) -66.6938 -DE/DX = 0.0 ! ! D39 D(1,2,15,17) -30.389 -DE/DX = 0.0 ! ! D40 D(1,2,15,18) 103.539 -DE/DX = 0.0 ! ! D41 D(5,2,15,17) 89.5717 -DE/DX = 0.0 ! ! D42 D(5,2,15,18) -136.5004 -DE/DX = 0.0 ! ! D43 D(12,2,15,17) -150.583 -DE/DX = 0.0 ! ! D44 D(12,2,15,18) -16.655 -DE/DX = 0.0 ! ! D45 D(20,2,15,17) 124.7223 -DE/DX = 0.0 ! ! D46 D(20,2,15,18) -101.3497 -DE/DX = 0.0 ! ! D47 D(8,3,4,1) 35.3991 -DE/DX = 0.0 ! ! D48 D(8,3,4,23) -159.1367 -DE/DX = 0.0 ! ! D49 D(11,3,4,1) -169.9699 -DE/DX = 0.0 ! ! D50 D(11,3,4,23) -4.5056 -DE/DX = 0.0 ! ! D51 D(16,3,4,1) -89.7789 -DE/DX = 0.0 ! ! D52 D(16,3,4,23) 75.6853 -DE/DX = 0.0 ! ! D53 D(21,3,4,1) -67.3843 -DE/DX = 0.0 ! ! D54 D(21,3,4,23) 98.0799 -DE/DX = 0.0 ! ! D55 D(4,3,8,5) -33.509 -DE/DX = 0.0 ! ! D56 D(4,3,8,9) -158.6839 -DE/DX = 0.0 ! ! D57 D(4,3,8,10) 86.7037 -DE/DX = 0.0 ! ! D58 D(11,3,8,5) 171.2819 -DE/DX = 0.0 ! ! D59 D(11,3,8,9) 46.107 -DE/DX = 0.0 ! ! D60 D(11,3,8,10) -68.5054 -DE/DX = 0.0 ! ! D61 D(16,3,8,5) 66.6938 -DE/DX = 0.0 ! ! D62 D(16,3,8,9) -58.4811 -DE/DX = 0.0 ! ! D63 D(16,3,8,10) -173.0935 -DE/DX = 0.0 ! ! D64 D(4,3,16,17) 30.389 -DE/DX = 0.0 ! ! D65 D(4,3,16,19) -103.539 -DE/DX = 0.0 ! ! D66 D(8,3,16,17) -89.5717 -DE/DX = 0.0 ! ! D67 D(8,3,16,19) 136.5004 -DE/DX = 0.0 ! ! D68 D(11,3,16,17) 150.583 -DE/DX = 0.0 ! ! D69 D(11,3,16,19) 16.655 -DE/DX = 0.0 ! ! D70 D(21,3,16,17) -124.7223 -DE/DX = 0.0 ! ! D71 D(21,3,16,19) 101.3497 -DE/DX = 0.0 ! ! D72 D(1,4,14,8) 92.0275 -DE/DX = 0.0 ! ! D73 D(1,4,14,9) 100.2055 -DE/DX = 0.0 ! ! D74 D(1,4,14,11) 156.1906 -DE/DX = 0.0 ! ! D75 D(1,4,14,13) 0.0 -DE/DX = 0.0 ! ! D76 D(1,4,14,16) -107.707 -DE/DX = 0.0 ! ! D77 D(1,4,14,21) 132.9188 -DE/DX = 0.0 ! ! D78 D(23,4,14,8) -144.5658 -DE/DX = 0.0 ! ! D79 D(23,4,14,9) -136.3878 -DE/DX = 0.0 ! ! D80 D(23,4,14,11) -80.4027 -DE/DX = 0.0 ! ! D81 D(23,4,14,13) 123.4067 -DE/DX = 0.0 ! ! D82 D(23,4,14,16) 15.6997 -DE/DX = 0.0 ! ! D83 D(23,4,14,21) -103.6745 -DE/DX = 0.0 ! ! D84 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D85 D(2,5,8,9) 124.8127 -DE/DX = 0.0 ! ! D86 D(2,5,8,10) -118.8772 -DE/DX = 0.0 ! ! D87 D(2,5,8,14) 48.657 -DE/DX = 0.0 ! ! D88 D(2,5,8,21) 66.5665 -DE/DX = 0.0 ! ! D89 D(6,5,8,3) -124.8127 -DE/DX = 0.0 ! ! D90 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D91 D(6,5,8,10) 116.3101 -DE/DX = 0.0 ! ! D92 D(6,5,8,14) -76.1557 -DE/DX = 0.0 ! ! D93 D(6,5,8,21) -58.2462 -DE/DX = 0.0 ! ! D94 D(7,5,8,3) 118.8772 -DE/DX = 0.0 ! ! D95 D(7,5,8,9) -116.3101 -DE/DX = 0.0 ! ! D96 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D97 D(7,5,8,14) 167.5343 -DE/DX = 0.0 ! ! D98 D(7,5,8,21) -174.5563 -DE/DX = 0.0 ! ! D99 D(13,5,8,3) -48.657 -DE/DX = 0.0 ! ! D100 D(13,5,8,9) 76.1557 -DE/DX = 0.0 ! ! D101 D(13,5,8,10) -167.5343 -DE/DX = 0.0 ! ! D102 D(13,5,8,14) 0.0 -DE/DX = 0.0 ! ! D103 D(13,5,8,21) 17.9095 -DE/DX = 0.0 ! ! D104 D(20,5,8,3) -66.5665 -DE/DX = 0.0 ! ! D105 D(20,5,8,9) 58.2462 -DE/DX = 0.0 ! ! D106 D(20,5,8,10) 174.5563 -DE/DX = 0.0 ! ! D107 D(20,5,8,14) -17.9095 -DE/DX = 0.0 ! ! D108 D(20,5,8,21) 0.0 -DE/DX = 0.0 ! ! D109 D(7,5,13,1) -57.2959 -DE/DX = 0.0 ! ! D110 D(7,5,13,12) 3.0363 -DE/DX = 0.0 ! ! D111 D(7,5,13,14) -146.1397 -DE/DX = 0.0 ! ! D112 D(7,5,13,15) -31.4307 -DE/DX = 0.0 ! ! D113 D(8,5,13,1) 88.8437 -DE/DX = 0.0 ! ! D114 D(8,5,13,12) 149.176 -DE/DX = 0.0 ! ! D115 D(8,5,13,14) 0.0 -DE/DX = 0.0 ! ! D116 D(8,5,13,15) 114.709 -DE/DX = 0.0 ! ! D117 D(13,5,20,2) 55.6363 -DE/DX = 0.0 ! ! D118 D(5,8,14,4) -88.8437 -DE/DX = 0.0 ! ! D119 D(5,8,14,11) -149.176 -DE/DX = 0.0 ! ! D120 D(5,8,14,13) 0.0 -DE/DX = 0.0 ! ! D121 D(5,8,14,16) -114.709 -DE/DX = 0.0 ! ! D122 D(10,8,14,4) 57.2959 -DE/DX = 0.0 ! ! D123 D(10,8,14,11) -3.0363 -DE/DX = 0.0 ! ! D124 D(10,8,14,13) 146.1397 -DE/DX = 0.0 ! ! D125 D(10,8,14,16) 31.4307 -DE/DX = 0.0 ! ! D126 D(14,8,21,3) -55.6363 -DE/DX = 0.0 ! ! D127 D(1,13,14,3) -23.7442 -DE/DX = 0.0 ! ! D128 D(1,13,14,4) 0.0 -DE/DX = 0.0 ! ! D129 D(1,13,14,8) -52.6833 -DE/DX = 0.0 ! ! D130 D(1,13,14,9) -73.7367 -DE/DX = 0.0 ! ! D131 D(1,13,14,11) -22.4899 -DE/DX = 0.0 ! ! D132 D(1,13,14,16) 80.5846 -DE/DX = 0.0 ! ! D133 D(1,13,14,21) -126.6977 -DE/DX = 0.0 ! ! D134 D(2,13,14,3) 0.0 -DE/DX = 0.0 ! ! D135 D(2,13,14,4) 23.7442 -DE/DX = 0.0 ! ! D136 D(2,13,14,8) -28.9391 -DE/DX = 0.0 ! ! D137 D(2,13,14,9) -49.9925 -DE/DX = 0.0 ! ! D138 D(2,13,14,11) 1.2543 -DE/DX = 0.0 ! ! D139 D(2,13,14,16) 104.3289 -DE/DX = 0.0 ! ! D140 D(2,13,14,21) -102.9535 -DE/DX = 0.0 ! ! D141 D(5,13,14,3) 28.9391 -DE/DX = 0.0 ! ! D142 D(5,13,14,4) 52.6833 -DE/DX = 0.0 ! ! D143 D(5,13,14,8) 0.0 -DE/DX = 0.0 ! ! D144 D(5,13,14,9) -21.0534 -DE/DX = 0.0 ! ! D145 D(5,13,14,11) 30.1934 -DE/DX = 0.0 ! ! D146 D(5,13,14,16) 133.2679 -DE/DX = 0.0 ! ! D147 D(5,13,14,21) -74.0144 -DE/DX = 0.0 ! ! D148 D(6,13,14,3) 49.9925 -DE/DX = 0.0 ! ! D149 D(6,13,14,4) 73.7367 -DE/DX = 0.0 ! ! D150 D(6,13,14,8) 21.0534 -DE/DX = 0.0 ! ! D151 D(6,13,14,9) 0.0 -DE/DX = 0.0 ! ! D152 D(6,13,14,11) 51.2468 -DE/DX = 0.0 ! ! D153 D(6,13,14,16) 154.3214 -DE/DX = 0.0 ! ! D154 D(6,13,14,21) -52.961 -DE/DX = 0.0 ! ! D155 D(12,13,14,3) -1.2543 -DE/DX = 0.0 ! ! D156 D(12,13,14,4) 22.4899 -DE/DX = 0.0 ! ! D157 D(12,13,14,8) -30.1934 -DE/DX = 0.0 ! ! D158 D(12,13,14,9) -51.2468 -DE/DX = 0.0 ! ! D159 D(12,13,14,11) 0.0 -DE/DX = 0.0 ! ! D160 D(12,13,14,16) 103.0746 -DE/DX = 0.0 ! ! D161 D(12,13,14,21) -104.2078 -DE/DX = 0.0 ! ! D162 D(15,13,14,3) -104.3289 -DE/DX = 0.0 ! ! D163 D(15,13,14,4) -80.5846 -DE/DX = 0.0 ! ! D164 D(15,13,14,8) -133.2679 -DE/DX = 0.0 ! ! D165 D(15,13,14,9) -154.3214 -DE/DX = 0.0 ! ! D166 D(15,13,14,11) -103.0746 -DE/DX = 0.0 ! ! D167 D(15,13,14,16) 0.0 -DE/DX = 0.0 ! ! D168 D(15,13,14,21) 152.7176 -DE/DX = 0.0 ! ! D169 D(20,13,14,3) 102.9535 -DE/DX = 0.0 ! ! D170 D(20,13,14,4) 126.6977 -DE/DX = 0.0 ! ! D171 D(20,13,14,8) 74.0144 -DE/DX = 0.0 ! ! D172 D(20,13,14,9) 52.961 -DE/DX = 0.0 ! ! D173 D(20,13,14,11) 104.2078 -DE/DX = 0.0 ! ! D174 D(20,13,14,16) -152.7176 -DE/DX = 0.0 ! ! D175 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D176 D(1,13,15,17) -81.6937 -DE/DX = 0.0 ! ! D177 D(1,13,15,18) 97.8134 -DE/DX = 0.0 ! ! D178 D(5,13,15,17) -102.2638 -DE/DX = 0.0 ! ! D179 D(5,13,15,18) 77.2433 -DE/DX = 0.0 ! ! D180 D(6,13,15,17) -129.6501 -DE/DX = 0.0 ! ! D181 D(6,13,15,18) 49.8571 -DE/DX = 0.0 ! ! D182 D(12,13,15,17) -127.0759 -DE/DX = 0.0 ! ! D183 D(12,13,15,18) 52.4312 -DE/DX = 0.0 ! ! D184 D(14,13,15,17) 5.5403 -DE/DX = 0.0 ! ! D185 D(14,13,15,18) -174.9526 -DE/DX = 0.0 ! ! D186 D(20,13,15,17) 160.4142 -DE/DX = 0.0 ! ! D187 D(20,13,15,18) -20.0786 -DE/DX = 0.0 ! ! D188 D(4,14,16,17) 81.6937 -DE/DX = 0.0 ! ! D189 D(4,14,16,19) -97.8134 -DE/DX = 0.0 ! ! D190 D(8,14,16,17) 102.2638 -DE/DX = 0.0 ! ! D191 D(8,14,16,19) -77.2433 -DE/DX = 0.0 ! ! D192 D(9,14,16,17) 129.6501 -DE/DX = 0.0 ! ! D193 D(9,14,16,19) -49.8571 -DE/DX = 0.0 ! ! D194 D(11,14,16,17) 127.0759 -DE/DX = 0.0 ! ! D195 D(11,14,16,19) -52.4312 -DE/DX = 0.0 ! ! D196 D(13,14,16,17) -5.5403 -DE/DX = 0.0 ! ! D197 D(13,14,16,19) 174.9526 -DE/DX = 0.0 ! ! D198 D(21,14,16,17) -160.4142 -DE/DX = 0.0 ! ! D199 D(21,14,16,19) 20.0786 -DE/DX = 0.0 ! ! D200 D(2,15,17,16) -63.9313 -DE/DX = 0.0 ! ! D201 D(13,15,17,16) -9.1557 -DE/DX = 0.0 ! ! D202 D(18,15,17,16) 171.2834 -DE/DX = 0.0 ! ! D203 D(3,16,17,15) 63.9313 -DE/DX = 0.0 ! ! D204 D(14,16,17,15) 9.1557 -DE/DX = 0.0 ! ! D205 D(19,16,17,15) -171.2834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461008 0.933898 0.701532 2 6 0 0.297961 1.310768 1.365549 3 6 0 0.297961 1.310768 -1.365549 4 6 0 1.461008 0.933898 -0.701532 5 6 0 -0.579970 2.397406 0.779112 6 1 0 -1.598324 2.323995 1.175148 7 1 0 -0.188640 3.356959 1.142100 8 6 0 -0.579970 2.397406 -0.779112 9 1 0 -1.598324 2.323995 -1.175148 10 1 0 -0.188640 3.356959 -1.142100 11 1 0 0.231984 1.157956 -2.440222 12 1 0 0.231984 1.157956 2.440222 13 6 0 -1.056076 -0.381753 0.697001 14 6 0 -1.056076 -0.381753 -0.697001 15 6 0 -0.206671 -1.508505 1.141813 16 6 0 -0.206671 -1.508505 -1.141813 17 8 0 0.377785 -2.069573 0.000000 18 8 0 0.015890 -1.936749 2.242373 19 8 0 0.015890 -1.936749 -2.242373 20 1 0 -1.837779 -0.005432 1.343007 21 1 0 -1.837779 -0.005432 -1.343007 22 1 0 2.256983 0.427921 1.241222 23 1 0 2.256983 0.427921 -1.241222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.401569 2.731098 0.000000 4 C 1.403064 2.401569 1.391268 0.000000 5 C 2.512661 1.515075 2.559515 2.915434 0.000000 6 H 3.393552 2.158420 3.328313 3.848871 1.095116 7 H 2.964231 2.115090 3.272916 3.462881 1.098017 8 C 2.915434 2.559515 1.515075 2.512661 1.558224 9 H 3.848871 3.328313 2.158420 3.393552 2.204896 10 H 3.462881 3.272916 2.115090 2.964231 2.182874 11 H 3.381024 3.809409 1.087486 2.140968 3.543955 12 H 2.140968 1.087486 3.809409 3.381024 2.225936 13 C 2.840188 2.268259 2.992015 3.165840 2.820841 14 C 3.165840 2.992015 2.268259 2.840188 3.182658 15 C 2.990039 2.872806 3.806549 3.484883 3.940437 16 C 3.484883 3.806549 2.872806 2.990039 4.368689 17 O 3.268999 3.646615 3.646615 3.268999 4.634459 18 O 3.564151 3.375611 4.862410 4.358389 4.613142 19 O 4.358389 4.862410 3.375611 3.564151 5.316890 20 H 3.489388 2.508840 3.691889 3.993054 2.770143 21 H 3.993054 3.691889 2.508840 3.489388 3.443705 22 H 1.086671 2.152358 3.378230 2.159602 3.484353 23 H 2.159602 3.378230 2.152358 1.086671 4.001115 6 7 8 9 10 6 H 0.000000 7 H 1.747946 0.000000 8 C 2.204896 2.182874 0.000000 9 H 2.350296 2.902389 1.095116 0.000000 10 H 2.902389 2.284200 1.098017 1.747946 0.000000 11 H 4.216702 4.224402 2.225936 2.511989 2.587984 12 H 2.511989 2.587984 3.543955 4.216702 4.224402 13 C 2.800666 3.863745 3.182658 3.334673 4.255902 14 C 3.334673 4.255902 2.820841 2.800666 3.863745 15 C 4.077483 4.865497 4.368689 4.689676 5.374879 16 C 4.689676 5.374879 3.940437 4.077483 4.865497 17 O 4.958772 5.574269 4.634459 4.958772 5.574269 18 O 4.679594 5.410710 5.316890 5.695531 6.286480 19 O 5.695531 6.286480 4.613142 4.679594 5.410710 20 H 2.347711 3.750426 3.443705 3.438702 4.494562 21 H 3.438702 4.494562 2.770143 2.347711 3.750426 22 H 4.296842 3.817088 4.001115 4.929232 4.498951 23 H 4.929232 4.498951 3.484353 4.296842 3.817088 11 12 13 14 15 11 H 0.000000 12 H 4.880444 0.000000 13 C 3.724509 2.658688 0.000000 14 C 2.658688 3.724509 1.394002 0.000000 15 C 4.487027 2.998049 1.479499 2.317821 0.000000 16 C 2.998049 4.487027 2.317821 1.479499 2.283626 17 O 4.048813 4.048813 2.321746 2.321746 1.400044 18 O 5.616991 3.108543 2.440348 3.493858 1.201732 19 O 3.108543 5.616991 3.493858 2.440348 3.418427 20 H 4.466566 2.615582 1.081666 2.216824 2.227155 21 H 2.615582 4.466566 2.216824 1.081666 3.330777 22 H 4.264575 2.463975 3.453709 3.922836 3.135159 23 H 2.463975 4.264575 3.922836 3.453709 3.936774 16 17 18 19 20 16 C 0.000000 17 O 1.400044 0.000000 18 O 3.418427 2.275269 0.000000 19 O 1.201732 2.275269 4.484746 0.000000 20 H 3.330777 3.312562 2.823992 4.474486 0.000000 21 H 2.227155 3.312562 4.474486 2.823992 2.686014 22 H 3.936774 3.362959 3.408294 4.769654 4.118887 23 H 3.135159 3.362959 4.769654 3.408294 4.861390 21 22 23 21 H 0.000000 22 H 4.861390 0.000000 23 H 4.118887 2.482444 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461008 0.933898 -0.701532 2 6 0 -0.297961 1.310768 -1.365549 3 6 0 -0.297961 1.310768 1.365549 4 6 0 -1.461008 0.933898 0.701532 5 6 0 0.579970 2.397406 -0.779112 6 1 0 1.598324 2.323995 -1.175148 7 1 0 0.188640 3.356959 -1.142100 8 6 0 0.579970 2.397406 0.779112 9 1 0 1.598324 2.323995 1.175148 10 1 0 0.188640 3.356959 1.142100 11 1 0 -0.231984 1.157956 2.440222 12 1 0 -0.231984 1.157956 -2.440222 13 6 0 1.056076 -0.381753 -0.697001 14 6 0 1.056076 -0.381753 0.697001 15 6 0 0.206671 -1.508505 -1.141813 16 6 0 0.206671 -1.508505 1.141813 17 8 0 -0.377785 -2.069573 0.000000 18 8 0 -0.015890 -1.936749 -2.242373 19 8 0 -0.015890 -1.936749 2.242373 20 1 0 1.837779 -0.005432 -1.343007 21 1 0 1.837779 -0.005432 1.343007 22 1 0 -2.256983 0.427921 -1.241222 23 1 0 -2.256983 0.427921 1.241222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8477724 0.6467328 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_ENDO_TS_UNFROZEN_DFT_FREQ \\0,1\C,1.461008,0.933898,0.701532\C,0.297961,1.310768,1.365549\C,0.29 7961,1.3107679726,-1.3655490263\C,1.461008,0.9338979859,-0.7015320187\ C,-0.57997,2.397406,0.779112\H,-1.598324,2.323995,1.175148\H,-0.18864, 3.356959,1.1421\C,-0.57997,2.3974059844,-0.7791120481\H,-1.598324,2.32 39949764,-1.1751480466\H,-0.18864,3.3569589771,-1.1421000674\H,0.23198 4,1.157956,-2.440222\H,0.231984,1.157956049,2.4402219768\C,-1.056076,- 0.381753,0.697001\C,-1.056076,-0.381753014,-0.6970009923\C,-0.206671,- 1.508505,1.141813\C,-0.206671,-1.5085050229,-1.1418129697\O,0.377785,- 2.069573,0.0000000208\O,0.01589,-1.936749,2.242373\O,0.01589,-1.936749 045,-2.2423729611\H,-1.837779,-0.005432,1.343007\H,-1.837779,-0.005432 027,-1.3430069999\H,2.256983,0.427921,1.241222\H,2.256983,0.4279209751 ,-1.2412220086\\Version=EM64L-G09RevC.01\State=1-A'\HF=-612.6833968\RM SD=2.404e-09\RMSF=5.473e-06\Dipole=-0.6104633,2.3267822,0.\Quadrupole= 6.1799477,-2.7516368,-3.4283109,0.5180799,0.,0.\PG=CS [SG(O1),X(C10H10 O2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 5 minutes 37.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:52:54 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_ENDO_TS_UNFROZEN_DFT_FREQ ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.461008,0.933898,0.701532 C,0,0.297961,1.310768,1.365549 C,0,0.297961,1.3107679726,-1.3655490263 C,0,1.461008,0.9338979859,-0.7015320187 C,0,-0.57997,2.397406,0.779112 H,0,-1.598324,2.323995,1.175148 H,0,-0.18864,3.356959,1.1421 C,0,-0.57997,2.3974059844,-0.7791120481 H,0,-1.598324,2.3239949764,-1.1751480466 H,0,-0.18864,3.3569589771,-1.1421000674 H,0,0.231984,1.157956,-2.440222 H,0,0.231984,1.157956049,2.4402219768 C,0,-1.056076,-0.381753,0.697001 C,0,-1.056076,-0.381753014,-0.6970009923 C,0,-0.206671,-1.508505,1.141813 C,0,-0.206671,-1.5085050229,-1.1418129697 O,0,0.377785,-2.069573,0.0000000208 O,0,0.01589,-1.936749,2.242373 O,0,0.01589,-1.936749045,-2.2423729611 H,0,-1.837779,-0.005432,1.343007 H,0,-1.837779,-0.005432027,-1.3430069999 H,0,2.256983,0.427921,1.241222 H,0,2.256983,0.4279209751,-1.2412220086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.8402 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.2683 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.8728 calculate D2E/DX2 analytically ! ! R9 R(2,20) 2.5088 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3913 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.2683 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.8728 calculate D2E/DX2 analytically ! ! R15 R(3,21) 2.5088 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.8402 calculate D2E/DX2 analytically ! ! R17 R(4,23) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.098 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.5582 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.8208 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.7701 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.8007 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(8,10) 1.098 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.8208 calculate D2E/DX2 analytically ! ! R27 R(8,21) 2.7701 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.8007 calculate D2E/DX2 analytically ! ! R29 R(11,14) 2.6587 calculate D2E/DX2 analytically ! ! R30 R(12,13) 2.6587 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.394 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.4795 calculate D2E/DX2 analytically ! ! R33 R(13,20) 1.0817 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.4795 calculate D2E/DX2 analytically ! ! R35 R(14,21) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.4 calculate D2E/DX2 analytically ! ! R37 R(15,18) 1.2017 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.4 calculate D2E/DX2 analytically ! ! R39 R(16,19) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5075 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.0943 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 89.9086 calculate D2E/DX2 analytically ! ! A4 A(4,1,22) 119.7783 calculate D2E/DX2 analytically ! ! A5 A(13,1,22) 115.7385 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.6007 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 118.9669 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 81.0158 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 124.4191 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 116.624 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 124.8842 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 85.8944 calculate D2E/DX2 analytically ! ! A13 A(12,2,20) 83.3106 calculate D2E/DX2 analytically ! ! A14 A(15,2,20) 48.3112 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 119.6007 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 118.9669 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 81.0158 calculate D2E/DX2 analytically ! ! A18 A(4,3,21) 124.4191 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 116.624 calculate D2E/DX2 analytically ! ! A20 A(8,3,16) 124.8842 calculate D2E/DX2 analytically ! ! A21 A(11,3,16) 85.8944 calculate D2E/DX2 analytically ! ! A22 A(11,3,21) 83.3106 calculate D2E/DX2 analytically ! ! A23 A(16,3,21) 48.3112 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 118.5075 calculate D2E/DX2 analytically ! ! A25 A(1,4,14) 89.9086 calculate D2E/DX2 analytically ! ! A26 A(1,4,23) 119.7783 calculate D2E/DX2 analytically ! ! A27 A(3,4,23) 120.0943 calculate D2E/DX2 analytically ! ! A28 A(14,4,23) 115.7385 calculate D2E/DX2 analytically ! ! A29 A(2,5,6) 110.5356 calculate D2E/DX2 analytically ! ! A30 A(2,5,7) 106.9954 calculate D2E/DX2 analytically ! ! A31 A(2,5,8) 112.7722 calculate D2E/DX2 analytically ! ! A32 A(6,5,7) 105.6907 calculate D2E/DX2 analytically ! ! A33 A(6,5,8) 111.2009 calculate D2E/DX2 analytically ! ! A34 A(6,5,20) 56.3585 calculate D2E/DX2 analytically ! ! A35 A(7,5,8) 109.3043 calculate D2E/DX2 analytically ! ! A36 A(7,5,13) 158.5535 calculate D2E/DX2 analytically ! ! A37 A(7,5,20) 148.4905 calculate D2E/DX2 analytically ! ! A38 A(8,5,13) 88.332 calculate D2E/DX2 analytically ! ! A39 A(8,5,20) 101.7453 calculate D2E/DX2 analytically ! ! A40 A(3,8,5) 112.7722 calculate D2E/DX2 analytically ! ! A41 A(3,8,9) 110.5356 calculate D2E/DX2 analytically ! ! A42 A(3,8,10) 106.9954 calculate D2E/DX2 analytically ! ! A43 A(5,8,9) 111.2009 calculate D2E/DX2 analytically ! ! A44 A(5,8,10) 109.3043 calculate D2E/DX2 analytically ! ! A45 A(5,8,14) 88.332 calculate D2E/DX2 analytically ! ! A46 A(5,8,21) 101.7453 calculate D2E/DX2 analytically ! ! A47 A(9,8,10) 105.6907 calculate D2E/DX2 analytically ! ! A48 A(9,8,21) 56.3585 calculate D2E/DX2 analytically ! ! A49 A(10,8,14) 158.5535 calculate D2E/DX2 analytically ! ! A50 A(10,8,21) 148.4905 calculate D2E/DX2 analytically ! ! A51 A(1,13,5) 52.6985 calculate D2E/DX2 analytically ! ! A52 A(1,13,6) 73.9658 calculate D2E/DX2 analytically ! ! A53 A(1,13,12) 45.6797 calculate D2E/DX2 analytically ! ! A54 A(1,13,14) 90.0914 calculate D2E/DX2 analytically ! ! A55 A(1,13,15) 80.9961 calculate D2E/DX2 analytically ! ! A56 A(1,13,20) 118.5782 calculate D2E/DX2 analytically ! ! A57 A(2,13,6) 49.0326 calculate D2E/DX2 analytically ! ! A58 A(2,13,14) 107.142 calculate D2E/DX2 analytically ! ! A59 A(5,13,12) 47.8231 calculate D2E/DX2 analytically ! ! A60 A(5,13,14) 91.668 calculate D2E/DX2 analytically ! ! A61 A(5,13,15) 130.1411 calculate D2E/DX2 analytically ! ! A62 A(6,13,12) 54.7156 calculate D2E/DX2 analytically ! ! A63 A(6,13,14) 99.83 calculate D2E/DX2 analytically ! ! A64 A(6,13,15) 142.7114 calculate D2E/DX2 analytically ! ! A65 A(6,13,20) 54.6898 calculate D2E/DX2 analytically ! ! A66 A(12,13,14) 130.9704 calculate D2E/DX2 analytically ! ! A67 A(12,13,15) 88.0387 calculate D2E/DX2 analytically ! ! A68 A(12,13,20) 75.9393 calculate D2E/DX2 analytically ! ! A69 A(14,13,15) 107.4967 calculate D2E/DX2 analytically ! ! A70 A(14,13,20) 126.6719 calculate D2E/DX2 analytically ! ! A71 A(15,13,20) 120.0203 calculate D2E/DX2 analytically ! ! A72 A(3,14,9) 49.0326 calculate D2E/DX2 analytically ! ! A73 A(3,14,13) 107.142 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 52.6985 calculate D2E/DX2 analytically ! ! A75 A(4,14,9) 73.9658 calculate D2E/DX2 analytically ! ! A76 A(4,14,11) 45.6797 calculate D2E/DX2 analytically ! ! A77 A(4,14,13) 90.0914 calculate D2E/DX2 analytically ! ! A78 A(4,14,16) 80.9961 calculate D2E/DX2 analytically ! ! A79 A(4,14,21) 118.5782 calculate D2E/DX2 analytically ! ! A80 A(8,14,11) 47.8231 calculate D2E/DX2 analytically ! ! A81 A(8,14,13) 91.668 calculate D2E/DX2 analytically ! ! A82 A(8,14,16) 130.1411 calculate D2E/DX2 analytically ! ! A83 A(9,14,11) 54.7156 calculate D2E/DX2 analytically ! ! A84 A(9,14,13) 99.83 calculate D2E/DX2 analytically ! ! A85 A(9,14,16) 142.7114 calculate D2E/DX2 analytically ! ! A86 A(9,14,21) 54.6898 calculate D2E/DX2 analytically ! ! A87 A(11,14,13) 130.9704 calculate D2E/DX2 analytically ! ! A88 A(11,14,16) 88.0387 calculate D2E/DX2 analytically ! ! A89 A(11,14,21) 75.9393 calculate D2E/DX2 analytically ! ! A90 A(13,14,16) 107.4967 calculate D2E/DX2 analytically ! ! A91 A(13,14,21) 126.6719 calculate D2E/DX2 analytically ! ! A92 A(16,14,21) 120.0203 calculate D2E/DX2 analytically ! ! A93 A(2,15,17) 112.5487 calculate D2E/DX2 analytically ! ! A94 A(2,15,18) 104.2326 calculate D2E/DX2 analytically ! ! A95 A(13,15,17) 107.438 calculate D2E/DX2 analytically ! ! A96 A(13,15,18) 130.7726 calculate D2E/DX2 analytically ! ! A97 A(17,15,18) 121.7876 calculate D2E/DX2 analytically ! ! A98 A(3,16,17) 112.5487 calculate D2E/DX2 analytically ! ! A99 A(3,16,19) 104.2326 calculate D2E/DX2 analytically ! ! A100 A(14,16,17) 107.438 calculate D2E/DX2 analytically ! ! A101 A(14,16,19) 130.7726 calculate D2E/DX2 analytically ! ! A102 A(17,16,19) 121.7876 calculate D2E/DX2 analytically ! ! A103 A(15,17,16) 109.2846 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -35.3991 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.9699 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 89.7789 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) 67.3843 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,5) 159.1367 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,12) 4.5056 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,15) -75.6853 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,20) -98.0799 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,14) -45.5498 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,23) -165.5114 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,3) 45.5498 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,14) 0.0 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,23) -119.9616 calculate D2E/DX2 analytically ! ! D15 D(22,1,4,3) 165.5114 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,14) 119.9616 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,5) -92.0275 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,6) -100.2055 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,12) -156.1906 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,14) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) 107.707 calculate D2E/DX2 analytically ! ! D23 D(4,1,13,20) -132.9188 calculate D2E/DX2 analytically ! ! D24 D(22,1,13,5) 144.5658 calculate D2E/DX2 analytically ! ! D25 D(22,1,13,6) 136.3878 calculate D2E/DX2 analytically ! ! D26 D(22,1,13,12) 80.4027 calculate D2E/DX2 analytically ! ! D27 D(22,1,13,14) -123.4067 calculate D2E/DX2 analytically ! ! D28 D(22,1,13,15) -15.6997 calculate D2E/DX2 analytically ! ! D29 D(22,1,13,20) 103.6745 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,6) 158.6839 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,7) -86.7037 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,8) 33.509 calculate D2E/DX2 analytically ! ! D33 D(12,2,5,6) -46.107 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 68.5054 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -171.2819 calculate D2E/DX2 analytically ! ! D36 D(15,2,5,6) 58.4811 calculate D2E/DX2 analytically ! ! D37 D(15,2,5,7) 173.0935 calculate D2E/DX2 analytically ! ! D38 D(15,2,5,8) -66.6938 calculate D2E/DX2 analytically ! ! D39 D(1,2,15,17) -30.389 calculate D2E/DX2 analytically ! ! D40 D(1,2,15,18) 103.539 calculate D2E/DX2 analytically ! ! D41 D(5,2,15,17) 89.5717 calculate D2E/DX2 analytically ! ! D42 D(5,2,15,18) -136.5004 calculate D2E/DX2 analytically ! ! D43 D(12,2,15,17) -150.583 calculate D2E/DX2 analytically ! ! D44 D(12,2,15,18) -16.655 calculate D2E/DX2 analytically ! ! D45 D(20,2,15,17) 124.7223 calculate D2E/DX2 analytically ! ! D46 D(20,2,15,18) -101.3497 calculate D2E/DX2 analytically ! ! D47 D(8,3,4,1) 35.3991 calculate D2E/DX2 analytically ! ! D48 D(8,3,4,23) -159.1367 calculate D2E/DX2 analytically ! ! D49 D(11,3,4,1) -169.9699 calculate D2E/DX2 analytically ! ! D50 D(11,3,4,23) -4.5056 calculate D2E/DX2 analytically ! ! D51 D(16,3,4,1) -89.7789 calculate D2E/DX2 analytically ! ! D52 D(16,3,4,23) 75.6853 calculate D2E/DX2 analytically ! ! D53 D(21,3,4,1) -67.3843 calculate D2E/DX2 analytically ! ! D54 D(21,3,4,23) 98.0799 calculate D2E/DX2 analytically ! ! D55 D(4,3,8,5) -33.509 calculate D2E/DX2 analytically ! ! D56 D(4,3,8,9) -158.6839 calculate D2E/DX2 analytically ! ! D57 D(4,3,8,10) 86.7037 calculate D2E/DX2 analytically ! ! D58 D(11,3,8,5) 171.2819 calculate D2E/DX2 analytically ! ! D59 D(11,3,8,9) 46.107 calculate D2E/DX2 analytically ! ! D60 D(11,3,8,10) -68.5054 calculate D2E/DX2 analytically ! ! D61 D(16,3,8,5) 66.6938 calculate D2E/DX2 analytically ! ! D62 D(16,3,8,9) -58.4811 calculate D2E/DX2 analytically ! ! D63 D(16,3,8,10) -173.0935 calculate D2E/DX2 analytically ! ! D64 D(4,3,16,17) 30.389 calculate D2E/DX2 analytically ! ! D65 D(4,3,16,19) -103.539 calculate D2E/DX2 analytically ! ! D66 D(8,3,16,17) -89.5717 calculate D2E/DX2 analytically ! ! D67 D(8,3,16,19) 136.5004 calculate D2E/DX2 analytically ! ! D68 D(11,3,16,17) 150.583 calculate D2E/DX2 analytically ! ! D69 D(11,3,16,19) 16.655 calculate D2E/DX2 analytically ! ! D70 D(21,3,16,17) -124.7223 calculate D2E/DX2 analytically ! ! D71 D(21,3,16,19) 101.3497 calculate D2E/DX2 analytically ! ! D72 D(1,4,14,8) 92.0275 calculate D2E/DX2 analytically ! ! D73 D(1,4,14,9) 100.2055 calculate D2E/DX2 analytically ! ! D74 D(1,4,14,11) 156.1906 calculate D2E/DX2 analytically ! ! D75 D(1,4,14,13) 0.0 calculate D2E/DX2 analytically ! ! D76 D(1,4,14,16) -107.707 calculate D2E/DX2 analytically ! ! D77 D(1,4,14,21) 132.9188 calculate D2E/DX2 analytically ! ! D78 D(23,4,14,8) -144.5658 calculate D2E/DX2 analytically ! ! D79 D(23,4,14,9) -136.3878 calculate D2E/DX2 analytically ! ! D80 D(23,4,14,11) -80.4027 calculate D2E/DX2 analytically ! ! D81 D(23,4,14,13) 123.4067 calculate D2E/DX2 analytically ! ! D82 D(23,4,14,16) 15.6997 calculate D2E/DX2 analytically ! ! D83 D(23,4,14,21) -103.6745 calculate D2E/DX2 analytically ! ! D84 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D85 D(2,5,8,9) 124.8127 calculate D2E/DX2 analytically ! ! D86 D(2,5,8,10) -118.8772 calculate D2E/DX2 analytically ! ! D87 D(2,5,8,14) 48.657 calculate D2E/DX2 analytically ! ! D88 D(2,5,8,21) 66.5665 calculate D2E/DX2 analytically ! ! D89 D(6,5,8,3) -124.8127 calculate D2E/DX2 analytically ! ! D90 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D91 D(6,5,8,10) 116.3101 calculate D2E/DX2 analytically ! ! D92 D(6,5,8,14) -76.1557 calculate D2E/DX2 analytically ! ! D93 D(6,5,8,21) -58.2462 calculate D2E/DX2 analytically ! ! D94 D(7,5,8,3) 118.8772 calculate D2E/DX2 analytically ! ! D95 D(7,5,8,9) -116.3101 calculate D2E/DX2 analytically ! ! D96 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D97 D(7,5,8,14) 167.5343 calculate D2E/DX2 analytically ! ! D98 D(7,5,8,21) -174.5563 calculate D2E/DX2 analytically ! ! D99 D(13,5,8,3) -48.657 calculate D2E/DX2 analytically ! ! D100 D(13,5,8,9) 76.1557 calculate D2E/DX2 analytically ! ! D101 D(13,5,8,10) -167.5343 calculate D2E/DX2 analytically ! ! D102 D(13,5,8,14) 0.0 calculate D2E/DX2 analytically ! ! D103 D(13,5,8,21) 17.9095 calculate D2E/DX2 analytically ! ! D104 D(20,5,8,3) -66.5665 calculate D2E/DX2 analytically ! ! D105 D(20,5,8,9) 58.2462 calculate D2E/DX2 analytically ! ! D106 D(20,5,8,10) 174.5563 calculate D2E/DX2 analytically ! ! D107 D(20,5,8,14) -17.9095 calculate D2E/DX2 analytically ! ! D108 D(20,5,8,21) 0.0 calculate D2E/DX2 analytically ! ! D109 D(7,5,13,1) -57.2959 calculate D2E/DX2 analytically ! ! D110 D(7,5,13,12) 3.0363 calculate D2E/DX2 analytically ! ! D111 D(7,5,13,14) -146.1397 calculate D2E/DX2 analytically ! ! D112 D(7,5,13,15) -31.4307 calculate D2E/DX2 analytically ! ! D113 D(8,5,13,1) 88.8437 calculate D2E/DX2 analytically ! ! D114 D(8,5,13,12) 149.176 calculate D2E/DX2 analytically ! ! D115 D(8,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D116 D(8,5,13,15) 114.709 calculate D2E/DX2 analytically ! ! D117 D(13,5,20,2) 55.6363 calculate D2E/DX2 analytically ! ! D118 D(5,8,14,4) -88.8437 calculate D2E/DX2 analytically ! ! D119 D(5,8,14,11) -149.176 calculate D2E/DX2 analytically ! ! D120 D(5,8,14,13) 0.0 calculate D2E/DX2 analytically ! ! D121 D(5,8,14,16) -114.709 calculate D2E/DX2 analytically ! ! D122 D(10,8,14,4) 57.2959 calculate D2E/DX2 analytically ! ! D123 D(10,8,14,11) -3.0363 calculate D2E/DX2 analytically ! ! D124 D(10,8,14,13) 146.1397 calculate D2E/DX2 analytically ! ! D125 D(10,8,14,16) 31.4307 calculate D2E/DX2 analytically ! ! D126 D(14,8,21,3) -55.6363 calculate D2E/DX2 analytically ! ! D127 D(1,13,14,3) -23.7442 calculate D2E/DX2 analytically ! ! D128 D(1,13,14,4) 0.0 calculate D2E/DX2 analytically ! ! D129 D(1,13,14,8) -52.6833 calculate D2E/DX2 analytically ! ! D130 D(1,13,14,9) -73.7367 calculate D2E/DX2 analytically ! ! D131 D(1,13,14,11) -22.4899 calculate D2E/DX2 analytically ! ! D132 D(1,13,14,16) 80.5846 calculate D2E/DX2 analytically ! ! D133 D(1,13,14,21) -126.6977 calculate D2E/DX2 analytically ! ! D134 D(2,13,14,3) 0.0 calculate D2E/DX2 analytically ! ! D135 D(2,13,14,4) 23.7442 calculate D2E/DX2 analytically ! ! D136 D(2,13,14,8) -28.9391 calculate D2E/DX2 analytically ! ! D137 D(2,13,14,9) -49.9925 calculate D2E/DX2 analytically ! ! D138 D(2,13,14,11) 1.2543 calculate D2E/DX2 analytically ! ! D139 D(2,13,14,16) 104.3289 calculate D2E/DX2 analytically ! ! D140 D(2,13,14,21) -102.9535 calculate D2E/DX2 analytically ! ! D141 D(5,13,14,3) 28.9391 calculate D2E/DX2 analytically ! ! D142 D(5,13,14,4) 52.6833 calculate D2E/DX2 analytically ! ! D143 D(5,13,14,8) 0.0 calculate D2E/DX2 analytically ! ! D144 D(5,13,14,9) -21.0534 calculate D2E/DX2 analytically ! ! D145 D(5,13,14,11) 30.1934 calculate D2E/DX2 analytically ! ! D146 D(5,13,14,16) 133.2679 calculate D2E/DX2 analytically ! ! D147 D(5,13,14,21) -74.0144 calculate D2E/DX2 analytically ! ! D148 D(6,13,14,3) 49.9925 calculate D2E/DX2 analytically ! ! D149 D(6,13,14,4) 73.7367 calculate D2E/DX2 analytically ! ! D150 D(6,13,14,8) 21.0534 calculate D2E/DX2 analytically ! ! D151 D(6,13,14,9) 0.0 calculate D2E/DX2 analytically ! ! D152 D(6,13,14,11) 51.2468 calculate D2E/DX2 analytically ! ! D153 D(6,13,14,16) 154.3214 calculate D2E/DX2 analytically ! ! D154 D(6,13,14,21) -52.961 calculate D2E/DX2 analytically ! ! D155 D(12,13,14,3) -1.2543 calculate D2E/DX2 analytically ! ! D156 D(12,13,14,4) 22.4899 calculate D2E/DX2 analytically ! ! D157 D(12,13,14,8) -30.1934 calculate D2E/DX2 analytically ! ! D158 D(12,13,14,9) -51.2468 calculate D2E/DX2 analytically ! ! D159 D(12,13,14,11) 0.0 calculate D2E/DX2 analytically ! ! D160 D(12,13,14,16) 103.0746 calculate D2E/DX2 analytically ! ! D161 D(12,13,14,21) -104.2078 calculate D2E/DX2 analytically ! ! D162 D(15,13,14,3) -104.3289 calculate D2E/DX2 analytically ! ! D163 D(15,13,14,4) -80.5846 calculate D2E/DX2 analytically ! ! D164 D(15,13,14,8) -133.2679 calculate D2E/DX2 analytically ! ! D165 D(15,13,14,9) -154.3214 calculate D2E/DX2 analytically ! ! D166 D(15,13,14,11) -103.0746 calculate D2E/DX2 analytically ! ! D167 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D168 D(15,13,14,21) 152.7176 calculate D2E/DX2 analytically ! ! D169 D(20,13,14,3) 102.9535 calculate D2E/DX2 analytically ! ! D170 D(20,13,14,4) 126.6977 calculate D2E/DX2 analytically ! ! D171 D(20,13,14,8) 74.0144 calculate D2E/DX2 analytically ! ! D172 D(20,13,14,9) 52.961 calculate D2E/DX2 analytically ! ! D173 D(20,13,14,11) 104.2078 calculate D2E/DX2 analytically ! ! D174 D(20,13,14,16) -152.7176 calculate D2E/DX2 analytically ! ! D175 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D176 D(1,13,15,17) -81.6937 calculate D2E/DX2 analytically ! ! D177 D(1,13,15,18) 97.8134 calculate D2E/DX2 analytically ! ! D178 D(5,13,15,17) -102.2638 calculate D2E/DX2 analytically ! ! D179 D(5,13,15,18) 77.2433 calculate D2E/DX2 analytically ! ! D180 D(6,13,15,17) -129.6501 calculate D2E/DX2 analytically ! ! D181 D(6,13,15,18) 49.8571 calculate D2E/DX2 analytically ! ! D182 D(12,13,15,17) -127.0759 calculate D2E/DX2 analytically ! ! D183 D(12,13,15,18) 52.4312 calculate D2E/DX2 analytically ! ! D184 D(14,13,15,17) 5.5403 calculate D2E/DX2 analytically ! ! D185 D(14,13,15,18) -174.9526 calculate D2E/DX2 analytically ! ! D186 D(20,13,15,17) 160.4142 calculate D2E/DX2 analytically ! ! D187 D(20,13,15,18) -20.0786 calculate D2E/DX2 analytically ! ! D188 D(4,14,16,17) 81.6937 calculate D2E/DX2 analytically ! ! D189 D(4,14,16,19) -97.8134 calculate D2E/DX2 analytically ! ! D190 D(8,14,16,17) 102.2638 calculate D2E/DX2 analytically ! ! D191 D(8,14,16,19) -77.2433 calculate D2E/DX2 analytically ! ! D192 D(9,14,16,17) 129.6501 calculate D2E/DX2 analytically ! ! D193 D(9,14,16,19) -49.8571 calculate D2E/DX2 analytically ! ! D194 D(11,14,16,17) 127.0759 calculate D2E/DX2 analytically ! ! D195 D(11,14,16,19) -52.4312 calculate D2E/DX2 analytically ! ! D196 D(13,14,16,17) -5.5403 calculate D2E/DX2 analytically ! ! D197 D(13,14,16,19) 174.9526 calculate D2E/DX2 analytically ! ! D198 D(21,14,16,17) -160.4142 calculate D2E/DX2 analytically ! ! D199 D(21,14,16,19) 20.0786 calculate D2E/DX2 analytically ! ! D200 D(2,15,17,16) -63.9313 calculate D2E/DX2 analytically ! ! D201 D(13,15,17,16) -9.1557 calculate D2E/DX2 analytically ! ! D202 D(18,15,17,16) 171.2834 calculate D2E/DX2 analytically ! ! D203 D(3,16,17,15) 63.9313 calculate D2E/DX2 analytically ! ! D204 D(14,16,17,15) 9.1557 calculate D2E/DX2 analytically ! ! D205 D(19,16,17,15) -171.2834 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 1.461008 0.933898 0.701532 2 6 0 0.297961 1.310768 1.365549 3 6 0 0.297961 1.310768 -1.365549 4 6 0 1.461008 0.933898 -0.701532 5 6 0 -0.579970 2.397406 0.779112 6 1 0 -1.598324 2.323995 1.175148 7 1 0 -0.188640 3.356959 1.142100 8 6 0 -0.579970 2.397406 -0.779112 9 1 0 -1.598324 2.323995 -1.175148 10 1 0 -0.188640 3.356959 -1.142100 11 1 0 0.231984 1.157956 -2.440222 12 1 0 0.231984 1.157956 2.440222 13 6 0 -1.056076 -0.381753 0.697001 14 6 0 -1.056076 -0.381753 -0.697001 15 6 0 -0.206671 -1.508505 1.141813 16 6 0 -0.206671 -1.508505 -1.141813 17 8 0 0.377785 -2.069573 0.000000 18 8 0 0.015890 -1.936749 2.242373 19 8 0 0.015890 -1.936749 -2.242373 20 1 0 -1.837779 -0.005432 1.343007 21 1 0 -1.837779 -0.005432 -1.343007 22 1 0 2.256983 0.427921 1.241222 23 1 0 2.256983 0.427921 -1.241222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.401569 2.731098 0.000000 4 C 1.403064 2.401569 1.391268 0.000000 5 C 2.512661 1.515075 2.559515 2.915434 0.000000 6 H 3.393552 2.158420 3.328313 3.848871 1.095116 7 H 2.964231 2.115090 3.272916 3.462881 1.098017 8 C 2.915434 2.559515 1.515075 2.512661 1.558224 9 H 3.848871 3.328313 2.158420 3.393552 2.204896 10 H 3.462881 3.272916 2.115090 2.964231 2.182874 11 H 3.381024 3.809409 1.087486 2.140968 3.543955 12 H 2.140968 1.087486 3.809409 3.381024 2.225936 13 C 2.840188 2.268259 2.992015 3.165840 2.820841 14 C 3.165840 2.992015 2.268259 2.840188 3.182658 15 C 2.990039 2.872806 3.806549 3.484883 3.940437 16 C 3.484883 3.806549 2.872806 2.990039 4.368689 17 O 3.268999 3.646615 3.646615 3.268999 4.634459 18 O 3.564151 3.375611 4.862410 4.358389 4.613142 19 O 4.358389 4.862410 3.375611 3.564151 5.316890 20 H 3.489388 2.508840 3.691889 3.993054 2.770143 21 H 3.993054 3.691889 2.508840 3.489388 3.443705 22 H 1.086671 2.152358 3.378230 2.159602 3.484353 23 H 2.159602 3.378230 2.152358 1.086671 4.001115 6 7 8 9 10 6 H 0.000000 7 H 1.747946 0.000000 8 C 2.204896 2.182874 0.000000 9 H 2.350296 2.902389 1.095116 0.000000 10 H 2.902389 2.284200 1.098017 1.747946 0.000000 11 H 4.216702 4.224402 2.225936 2.511989 2.587984 12 H 2.511989 2.587984 3.543955 4.216702 4.224402 13 C 2.800666 3.863745 3.182658 3.334673 4.255902 14 C 3.334673 4.255902 2.820841 2.800666 3.863745 15 C 4.077483 4.865497 4.368689 4.689676 5.374879 16 C 4.689676 5.374879 3.940437 4.077483 4.865497 17 O 4.958772 5.574269 4.634459 4.958772 5.574269 18 O 4.679594 5.410710 5.316890 5.695531 6.286480 19 O 5.695531 6.286480 4.613142 4.679594 5.410710 20 H 2.347711 3.750426 3.443705 3.438702 4.494562 21 H 3.438702 4.494562 2.770143 2.347711 3.750426 22 H 4.296842 3.817088 4.001115 4.929232 4.498951 23 H 4.929232 4.498951 3.484353 4.296842 3.817088 11 12 13 14 15 11 H 0.000000 12 H 4.880444 0.000000 13 C 3.724509 2.658688 0.000000 14 C 2.658688 3.724509 1.394002 0.000000 15 C 4.487027 2.998049 1.479499 2.317821 0.000000 16 C 2.998049 4.487027 2.317821 1.479499 2.283626 17 O 4.048813 4.048813 2.321746 2.321746 1.400044 18 O 5.616991 3.108543 2.440348 3.493858 1.201732 19 O 3.108543 5.616991 3.493858 2.440348 3.418427 20 H 4.466566 2.615582 1.081666 2.216824 2.227155 21 H 2.615582 4.466566 2.216824 1.081666 3.330777 22 H 4.264575 2.463975 3.453709 3.922836 3.135159 23 H 2.463975 4.264575 3.922836 3.453709 3.936774 16 17 18 19 20 16 C 0.000000 17 O 1.400044 0.000000 18 O 3.418427 2.275269 0.000000 19 O 1.201732 2.275269 4.484746 0.000000 20 H 3.330777 3.312562 2.823992 4.474486 0.000000 21 H 2.227155 3.312562 4.474486 2.823992 2.686014 22 H 3.936774 3.362959 3.408294 4.769654 4.118887 23 H 3.135159 3.362959 4.769654 3.408294 4.861390 21 22 23 21 H 0.000000 22 H 4.861390 0.000000 23 H 4.118887 2.482444 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461008 0.933898 -0.701532 2 6 0 -0.297961 1.310768 -1.365549 3 6 0 -0.297961 1.310768 1.365549 4 6 0 -1.461008 0.933898 0.701532 5 6 0 0.579970 2.397406 -0.779112 6 1 0 1.598324 2.323995 -1.175148 7 1 0 0.188640 3.356959 -1.142100 8 6 0 0.579970 2.397406 0.779112 9 1 0 1.598324 2.323995 1.175148 10 1 0 0.188640 3.356959 1.142100 11 1 0 -0.231984 1.157956 2.440222 12 1 0 -0.231984 1.157956 -2.440222 13 6 0 1.056076 -0.381753 -0.697001 14 6 0 1.056076 -0.381753 0.697001 15 6 0 0.206671 -1.508505 -1.141813 16 6 0 0.206671 -1.508505 1.141813 17 8 0 -0.377785 -2.069573 0.000000 18 8 0 -0.015890 -1.936749 -2.242373 19 8 0 -0.015890 -1.936749 2.242373 20 1 0 1.837779 -0.005432 -1.343007 21 1 0 1.837779 -0.005432 1.343007 22 1 0 -2.256983 0.427921 -1.241222 23 1 0 -2.256983 0.427921 1.241222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8477724 0.6467328 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 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 813.3746243506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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=274986459. SCF Done: E(RB3LYP) = -612.683396757 A.U. after 1 cycles Convg = 0.1492D-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=270422817. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.76D+02 8.45D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 4.49D+01 1.08D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.94D+00 2.66D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 2.20D-02 3.22D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 2.00D-04 3.12D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 5.29D-07 1.16D-04. 24 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 8.91D-10 4.07D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 1.25D-12 1.58D-07. 2 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 2.61D-15 6.61D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 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 -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27656 0.30572 0.32446 0.38984 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44298 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57121 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82095 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83575 0.84459 0.85551 0.86018 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97258 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07566 1.07800 1.08166 Alpha virt. eigenvalues -- 1.14950 1.15946 1.18251 1.19679 1.23767 Alpha virt. eigenvalues -- 1.24277 1.31787 1.35075 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43686 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50209 1.51626 1.52385 1.61585 1.63368 Alpha virt. eigenvalues -- 1.69146 1.71426 1.72024 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77919 1.79646 1.80455 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85991 1.86529 1.89842 Alpha virt. eigenvalues -- 1.92885 1.95318 1.96029 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07179 2.08689 2.08814 Alpha virt. eigenvalues -- 2.13519 2.14457 2.22479 2.22563 2.25999 Alpha virt. eigenvalues -- 2.26702 2.29474 2.29541 2.31464 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42270 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58155 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67078 2.67365 2.69212 2.69765 Alpha virt. eigenvalues -- 2.72641 2.81355 2.83419 2.89748 2.92082 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08483 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09582 4.10946 4.17763 4.30263 Alpha virt. eigenvalues -- 4.34172 4.40756 4.41731 4.50919 4.54859 Alpha virt. eigenvalues -- 4.55469 4.74087 4.93954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896004 0.546423 -0.042805 0.512306 -0.031222 0.003595 2 C 0.546423 4.989218 -0.021651 -0.042805 0.372819 -0.033835 3 C -0.042805 -0.021651 4.989218 0.546423 -0.031956 0.001401 4 C 0.512306 -0.042805 0.546423 4.896004 -0.028367 0.000743 5 C -0.031222 0.372819 -0.031956 -0.028367 5.061505 0.364449 6 H 0.003595 -0.033835 0.001401 0.000743 0.364449 0.587032 7 H -0.005806 -0.035599 0.001682 0.001668 0.375138 -0.037924 8 C -0.028367 -0.031956 0.372819 -0.031222 0.327556 -0.029469 9 H 0.000743 0.001401 -0.033835 0.003595 -0.029469 -0.009550 10 H 0.001668 0.001682 -0.035599 -0.005806 -0.032128 0.004233 11 H 0.006671 0.000227 0.364726 -0.038225 0.004711 -0.000143 12 H -0.038225 0.364726 0.000227 0.006671 -0.045638 -0.001301 13 C -0.003743 0.100707 -0.018697 -0.030023 -0.012752 -0.005208 14 C -0.030023 -0.018697 0.100707 -0.003743 -0.010363 0.001199 15 C -0.002571 -0.005501 0.000234 -0.000912 0.000742 0.000256 16 C -0.000912 0.000234 -0.005501 -0.002571 0.000133 -0.000019 17 O 0.003592 -0.002029 -0.002029 0.003592 -0.000007 0.000000 18 O -0.002277 -0.002598 0.000023 0.000144 0.000089 0.000004 19 O 0.000144 0.000023 -0.002598 -0.002277 0.000000 0.000000 20 H 0.000293 -0.009886 0.000943 0.000618 -0.003140 0.004557 21 H 0.000618 0.000943 -0.009886 0.000293 -0.000388 -0.000242 22 H 0.372197 -0.047014 0.005500 -0.045387 0.005055 -0.000151 23 H -0.045387 0.005500 -0.047014 0.372197 -0.000087 0.000012 7 8 9 10 11 12 1 C -0.005806 -0.028367 0.000743 0.001668 0.006671 -0.038225 2 C -0.035599 -0.031956 0.001401 0.001682 0.000227 0.364726 3 C 0.001682 0.372819 -0.033835 -0.035599 0.364726 0.000227 4 C 0.001668 -0.031222 0.003595 -0.005806 -0.038225 0.006671 5 C 0.375138 0.327556 -0.029469 -0.032128 0.004711 -0.045638 6 H -0.037924 -0.029469 -0.009550 0.004233 -0.000143 -0.001301 7 H 0.570712 -0.032128 0.004233 -0.011443 -0.000094 -0.000719 8 C -0.032128 5.061505 0.364449 0.375138 -0.045638 0.004711 9 H 0.004233 0.364449 0.587032 -0.037924 -0.001301 -0.000143 10 H -0.011443 0.375138 -0.037924 0.570712 -0.000719 -0.000094 11 H -0.000094 -0.045638 -0.001301 -0.000719 0.559468 -0.000004 12 H -0.000719 0.004711 -0.000143 -0.000094 -0.000004 0.559468 13 C 0.002102 -0.010363 0.001199 0.000187 0.001416 -0.013648 14 C 0.000187 -0.012752 -0.005208 0.002102 -0.013648 0.001416 15 C -0.000028 0.000133 -0.000019 0.000002 -0.000021 -0.000207 16 C 0.000002 0.000742 0.000256 -0.000028 -0.000207 -0.000021 17 O 0.000000 -0.000007 0.000000 0.000000 0.000070 0.000070 18 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.002779 19 O 0.000000 0.000089 0.000004 -0.000001 0.002779 0.000000 20 H 0.000061 -0.000388 -0.000242 0.000014 -0.000042 -0.000242 21 H 0.000014 -0.003140 0.004557 0.000061 -0.000242 -0.000042 22 H -0.000088 -0.000087 0.000012 -0.000002 -0.000121 -0.006574 23 H -0.000002 0.005055 -0.000151 -0.000088 -0.006574 -0.000121 13 14 15 16 17 18 1 C -0.003743 -0.030023 -0.002571 -0.000912 0.003592 -0.002277 2 C 0.100707 -0.018697 -0.005501 0.000234 -0.002029 -0.002598 3 C -0.018697 0.100707 0.000234 -0.005501 -0.002029 0.000023 4 C -0.030023 -0.003743 -0.000912 -0.002571 0.003592 0.000144 5 C -0.012752 -0.010363 0.000742 0.000133 -0.000007 0.000089 6 H -0.005208 0.001199 0.000256 -0.000019 0.000000 0.000004 7 H 0.002102 0.000187 -0.000028 0.000002 0.000000 -0.000001 8 C -0.010363 -0.012752 0.000133 0.000742 -0.000007 0.000000 9 H 0.001199 -0.005208 -0.000019 0.000256 0.000000 0.000000 10 H 0.000187 0.002102 0.000002 -0.000028 0.000000 0.000000 11 H 0.001416 -0.013648 -0.000021 -0.000207 0.000070 0.000000 12 H -0.013648 0.001416 -0.000207 -0.000021 0.000070 0.002779 13 C 5.397131 0.368451 0.325394 -0.030438 -0.099415 -0.074189 14 C 0.368451 5.397131 -0.030438 0.325394 -0.099415 0.003664 15 C 0.325394 -0.030438 4.305762 -0.025543 0.215541 0.610138 16 C -0.030438 0.325394 -0.025543 4.305762 0.215541 0.000059 17 O -0.099415 -0.099415 0.215541 0.215541 8.360700 -0.065070 18 O -0.074189 0.003664 0.610138 0.000059 -0.065070 7.984616 19 O 0.003664 -0.074189 0.000059 0.610138 -0.065070 -0.000027 20 H 0.356128 -0.030382 -0.026619 0.003712 0.002655 0.000418 21 H -0.030382 0.356128 0.003712 -0.026619 0.002655 -0.000034 22 H 0.000664 -0.000076 0.001552 -0.000066 -0.000306 0.000300 23 H -0.000076 0.000664 -0.000066 0.001552 -0.000306 0.000002 19 20 21 22 23 1 C 0.000144 0.000293 0.000618 0.372197 -0.045387 2 C 0.000023 -0.009886 0.000943 -0.047014 0.005500 3 C -0.002598 0.000943 -0.009886 0.005500 -0.047014 4 C -0.002277 0.000618 0.000293 -0.045387 0.372197 5 C 0.000000 -0.003140 -0.000388 0.005055 -0.000087 6 H 0.000000 0.004557 -0.000242 -0.000151 0.000012 7 H 0.000000 0.000061 0.000014 -0.000088 -0.000002 8 C 0.000089 -0.000388 -0.003140 -0.000087 0.005055 9 H 0.000004 -0.000242 0.004557 0.000012 -0.000151 10 H -0.000001 0.000014 0.000061 -0.000002 -0.000088 11 H 0.002779 -0.000042 -0.000242 -0.000121 -0.006574 12 H 0.000000 -0.000242 -0.000042 -0.006574 -0.000121 13 C 0.003664 0.356128 -0.030382 0.000664 -0.000076 14 C -0.074189 -0.030382 0.356128 -0.000076 0.000664 15 C 0.000059 -0.026619 0.003712 0.001552 -0.000066 16 C 0.610138 0.003712 -0.026619 -0.000066 0.001552 17 O -0.065070 0.002655 0.002655 -0.000306 -0.000306 18 O -0.000027 0.000418 -0.000034 0.000300 0.000002 19 O 7.984616 -0.000034 0.000418 0.000002 0.000300 20 H -0.000034 0.527678 -0.002602 -0.000073 0.000007 21 H 0.000418 -0.002602 0.527678 0.000007 -0.000073 22 H 0.000002 -0.000073 0.000007 0.557642 -0.006169 23 H 0.000300 0.000007 -0.000073 -0.006169 0.557642 Mulliken atomic charges: 1 1 C -0.112916 2 C -0.132333 3 C -0.132333 4 C -0.112916 5 C -0.286680 6 H 0.150362 7 H 0.168035 8 C -0.286680 9 H 0.150362 10 H 0.168035 11 H 0.166910 12 H 0.166910 13 C -0.228110 14 C -0.228110 15 C 0.628399 16 C 0.628399 17 O -0.470763 18 O -0.458038 19 O -0.458038 20 H 0.176567 21 H 0.176567 22 H 0.163184 23 H 0.163184 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050268 2 C 0.034577 3 C 0.034577 4 C 0.050268 5 C 0.031717 8 C 0.031717 13 C -0.051542 14 C -0.051542 15 C 0.628399 16 C 0.628399 17 O -0.470763 18 O -0.458038 19 O -0.458038 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.096311 2 C 0.114610 3 C 0.114610 4 C -0.096311 5 C 0.074765 6 H -0.020088 7 H -0.024413 8 C 0.074765 9 H -0.020088 10 H -0.024413 11 H 0.003847 12 H 0.003847 13 C -0.140920 14 C -0.140920 15 C 1.079640 16 C 1.079640 17 O -0.752025 18 O -0.706662 19 O -0.706662 20 H 0.043498 21 H 0.043498 22 H 0.048045 23 H 0.048045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048265 2 C 0.118457 3 C 0.118457 4 C -0.048265 5 C 0.030264 6 H 0.000000 7 H 0.000000 8 C 0.030264 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.097422 14 C -0.097422 15 C 1.079640 16 C 1.079640 17 O -0.752025 18 O -0.706662 19 O -0.706662 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): = 1919.8702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5516 Y= 5.9141 Z= 0.0000 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1610 YY= -81.1742 ZZ= -82.0844 XY= -0.6968 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3122 YY= -3.7010 ZZ= -4.6112 XY= -0.6968 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7508 YYY= 12.7865 ZZZ= 0.0000 XYY= 9.5765 XXY= -7.9239 XXZ= 0.0000 XZZ= 1.0037 YZZ= 27.6188 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7411 YYYY= -1271.6775 ZZZZ= -846.9416 XXXY= 14.3671 XXXZ= 0.0000 YYYX= -3.5586 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -282.7836 XXZZ= -183.2096 YYZZ= -393.4606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2264 N-N= 8.133746243506D+02 E-N=-3.054120213504D+03 KE= 6.071004188574D+02 Symmetry A' KE= 3.421623810881D+02 Symmetry A" KE= 2.649380377692D+02 Exact polarizability: 93.073 -1.899 116.716 0.000 0.000 120.934 Approx polarizability: 170.741 -16.766 182.092 0.000 0.000 232.684 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -447.1212 -14.2253 0.0009 0.0010 0.0013 4.5293 Low frequencies --- 11.3191 59.6562 118.3681 ****** 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 -- -447.1206 59.6427 118.3465 Red. masses -- 7.5744 4.5308 6.0163 Frc consts -- 0.8922 0.0095 0.0496 IR Inten -- 1.4378 1.2845 0.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.07 -0.04 0.16 -0.04 0.10 0.04 2 6 -0.24 0.28 -0.09 -0.15 -0.05 0.02 -0.08 0.18 0.02 3 6 -0.24 0.28 0.09 0.15 0.05 0.02 0.08 -0.18 0.02 4 6 0.02 0.01 0.06 0.07 0.04 0.16 0.04 -0.10 0.04 5 6 -0.01 0.01 0.00 -0.12 0.01 -0.11 0.03 0.04 0.12 6 1 -0.02 -0.13 -0.01 -0.18 0.08 -0.27 0.03 -0.07 0.15 7 1 0.17 0.10 0.02 -0.25 -0.02 -0.04 0.17 0.11 0.16 8 6 -0.01 0.01 0.00 0.12 -0.01 -0.11 -0.03 -0.04 0.12 9 1 -0.02 -0.13 0.01 0.18 -0.08 -0.27 -0.03 0.07 0.15 10 1 0.17 0.10 -0.02 0.25 0.02 -0.04 -0.17 -0.11 0.16 11 1 -0.14 0.16 0.07 0.23 0.12 0.03 0.14 -0.32 0.00 12 1 -0.14 0.16 -0.07 -0.23 -0.12 0.03 -0.14 0.32 0.00 13 6 0.25 -0.27 0.08 0.04 0.01 0.05 -0.02 -0.04 -0.15 14 6 0.25 -0.27 -0.08 -0.04 -0.01 0.05 0.02 0.04 -0.15 15 6 0.02 -0.04 0.01 0.10 0.01 -0.03 0.02 -0.10 -0.05 16 6 0.02 -0.04 -0.01 -0.10 -0.01 -0.03 -0.02 0.10 -0.05 17 8 -0.03 -0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.20 0.00 -0.04 0.10 -0.28 0.00 19 8 -0.01 0.01 0.00 -0.20 0.00 -0.04 -0.10 0.28 0.00 20 1 -0.08 0.13 -0.07 0.04 0.08 0.10 -0.07 -0.03 -0.20 21 1 -0.08 0.13 0.07 -0.04 -0.08 0.10 0.07 0.03 -0.20 22 1 0.12 -0.23 0.01 -0.11 -0.09 0.27 -0.08 0.19 0.01 23 1 0.12 -0.23 -0.01 0.11 0.09 0.27 0.08 -0.19 0.01 4 5 6 A' A" A' Frequencies -- 126.1454 164.5512 175.4877 Red. masses -- 6.9823 4.9150 15.1594 Frc consts -- 0.0655 0.0784 0.2751 IR Inten -- 4.0327 0.0021 2.3957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.26 0.00 -0.04 0.07 -0.11 -0.01 0.05 0.00 2 6 -0.05 0.14 0.00 -0.12 0.23 -0.13 0.00 0.01 0.00 3 6 -0.05 0.14 0.00 0.12 -0.23 -0.13 0.00 0.01 0.00 4 6 -0.09 0.26 0.00 0.04 -0.07 -0.11 -0.01 0.05 0.00 5 6 0.06 0.04 0.00 -0.08 0.14 -0.05 0.02 0.00 0.00 6 1 0.06 -0.06 0.00 -0.13 0.23 -0.18 0.02 -0.02 0.00 7 1 0.17 0.09 0.00 -0.15 0.19 0.16 0.04 0.01 0.00 8 6 0.06 0.04 0.00 0.08 -0.14 -0.05 0.02 0.00 0.00 9 1 0.06 -0.06 0.00 0.13 -0.23 -0.18 0.02 -0.02 0.00 10 1 0.17 0.09 0.00 0.15 -0.19 0.16 0.04 0.01 0.00 11 1 -0.08 0.15 0.01 0.09 -0.25 -0.14 0.01 -0.01 -0.01 12 1 -0.08 0.15 -0.01 -0.09 0.25 -0.14 0.01 -0.01 0.01 13 6 -0.17 0.03 0.00 0.08 -0.05 0.10 -0.03 0.00 0.00 14 6 -0.17 0.03 0.00 -0.08 0.05 0.10 -0.03 0.00 0.00 15 6 0.01 -0.12 0.01 0.02 0.04 0.07 0.06 -0.08 -0.02 16 6 0.01 -0.12 -0.01 -0.02 -0.04 0.07 0.06 -0.08 0.02 17 8 0.08 -0.20 0.00 0.00 0.00 0.07 0.55 -0.53 0.00 18 8 0.15 -0.21 0.01 -0.03 0.08 0.07 -0.31 0.26 -0.08 19 8 0.15 -0.21 -0.01 0.03 -0.08 0.07 -0.31 0.26 0.08 20 1 -0.17 0.06 0.01 0.06 0.02 0.13 -0.09 0.09 -0.02 21 1 -0.17 0.06 -0.01 -0.06 -0.02 0.13 -0.09 0.09 0.02 22 1 -0.15 0.36 0.00 -0.05 0.11 -0.13 -0.02 0.07 0.00 23 1 -0.15 0.36 0.00 0.05 -0.11 -0.13 -0.02 0.07 0.00 7 8 9 A" A' A' Frequencies -- 208.6159 242.3576 365.2005 Red. masses -- 1.9731 3.9025 3.2797 Frc consts -- 0.0506 0.1351 0.2577 IR Inten -- 1.0722 2.7884 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 2 6 -0.07 0.05 -0.02 0.10 0.08 0.01 0.05 -0.10 0.02 3 6 0.07 -0.05 -0.02 0.10 0.08 -0.01 0.05 -0.10 -0.02 4 6 0.04 -0.05 0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 5 6 0.11 -0.09 -0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 6 1 0.14 -0.40 0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 7 1 0.42 -0.03 -0.22 -0.25 0.15 -0.02 -0.31 -0.04 0.01 8 6 -0.11 0.09 -0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 9 1 -0.14 0.40 0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 10 1 -0.42 0.03 -0.22 -0.25 0.15 0.02 -0.31 -0.04 -0.01 11 1 0.13 -0.03 -0.02 0.12 0.10 0.00 0.08 -0.17 -0.03 12 1 -0.13 0.03 -0.02 0.12 0.10 0.00 0.08 -0.17 0.03 13 6 0.03 -0.02 0.03 -0.04 -0.03 -0.01 0.15 -0.09 -0.01 14 6 -0.03 0.02 0.03 -0.04 -0.03 0.01 0.15 -0.09 0.01 15 6 0.02 0.02 0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 16 6 -0.02 -0.02 0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 17 8 0.00 0.00 0.00 -0.02 -0.07 0.00 0.02 0.05 0.00 18 8 0.00 0.05 0.00 -0.06 -0.10 0.02 -0.06 -0.04 0.02 19 8 0.00 -0.05 0.00 -0.06 -0.10 -0.02 -0.06 -0.04 -0.02 20 1 0.02 0.01 0.04 0.00 -0.07 0.01 0.18 -0.11 0.00 21 1 -0.02 -0.01 0.04 0.00 -0.07 -0.01 0.18 -0.11 0.00 22 1 -0.08 0.11 0.05 0.23 -0.20 0.00 -0.19 0.36 0.01 23 1 0.08 -0.11 0.05 0.23 -0.20 0.00 -0.19 0.36 -0.01 10 11 12 A' A" A" Frequencies -- 409.0543 414.8611 537.5490 Red. masses -- 9.1838 6.2822 4.5726 Frc consts -- 0.9054 0.6370 0.7785 IR Inten -- 7.9877 1.0986 0.4754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.03 -0.11 0.02 0.20 -0.06 0.16 2 6 -0.06 0.05 0.00 -0.03 -0.02 0.02 0.09 0.13 0.03 3 6 -0.06 0.05 0.00 0.03 0.02 0.02 -0.09 -0.13 0.03 4 6 -0.02 -0.06 0.00 -0.03 0.11 0.02 -0.20 0.06 0.16 5 6 0.07 -0.05 0.00 -0.02 -0.04 0.08 0.11 0.15 -0.16 6 1 0.05 -0.20 0.00 -0.03 -0.02 0.06 0.13 0.11 -0.10 7 1 0.23 0.02 0.00 -0.03 -0.04 0.07 0.18 0.21 -0.10 8 6 0.07 -0.05 0.00 0.02 0.04 0.08 -0.11 -0.15 -0.16 9 1 0.05 -0.20 0.00 0.03 0.02 0.06 -0.13 -0.11 -0.10 10 1 0.23 0.02 0.00 0.03 0.04 0.07 -0.18 -0.21 -0.10 11 1 -0.11 0.12 0.02 -0.04 0.04 0.03 0.08 0.06 0.05 12 1 -0.11 0.12 -0.02 0.04 -0.04 0.03 -0.08 -0.06 0.05 13 6 0.07 0.18 -0.02 0.29 -0.25 0.03 0.01 0.02 0.02 14 6 0.07 0.18 0.02 -0.29 0.25 0.03 -0.01 -0.02 0.02 15 6 0.09 0.08 0.02 0.13 -0.12 -0.07 0.00 0.01 -0.02 16 6 0.09 0.08 -0.02 -0.13 0.12 -0.07 0.00 -0.01 -0.02 17 8 0.24 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 18 8 -0.24 -0.25 0.22 -0.14 -0.03 -0.06 -0.02 -0.03 0.00 19 8 -0.24 -0.25 -0.22 0.14 0.03 -0.06 0.02 0.03 0.00 20 1 0.06 0.26 0.01 0.36 -0.20 0.14 0.02 0.04 0.04 21 1 0.06 0.26 -0.01 -0.36 0.20 0.14 -0.02 -0.04 0.04 22 1 0.01 -0.10 -0.02 0.07 -0.23 0.07 0.38 -0.23 0.06 23 1 0.01 -0.10 0.02 -0.07 0.23 0.07 -0.38 0.23 0.06 13 14 15 A" A' A" Frequencies -- 552.2567 593.1977 600.6235 Red. masses -- 3.0954 6.0103 4.7771 Frc consts -- 0.5562 1.2461 1.0154 IR Inten -- 0.4130 0.1647 5.9014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.23 0.04 -0.21 -0.10 0.03 -0.03 -0.08 -0.05 2 6 0.10 -0.07 0.05 -0.01 0.02 0.31 -0.06 0.01 -0.02 3 6 -0.10 0.07 0.05 -0.01 0.02 -0.31 0.06 -0.01 -0.02 4 6 0.03 -0.23 0.04 -0.21 -0.10 -0.03 0.03 0.08 -0.05 5 6 0.02 0.02 -0.08 0.13 0.16 0.06 -0.01 -0.03 0.04 6 1 0.03 0.21 -0.09 0.07 -0.08 -0.04 -0.02 -0.15 0.05 7 1 -0.19 -0.06 -0.06 0.21 0.13 -0.11 0.12 0.01 0.00 8 6 -0.02 -0.02 -0.08 0.13 0.16 -0.06 0.01 0.03 0.04 9 1 -0.03 -0.21 -0.09 0.07 -0.08 0.04 0.02 0.15 0.05 10 1 0.19 0.06 -0.06 0.21 0.13 0.11 -0.12 -0.01 0.00 11 1 0.02 0.05 0.04 -0.01 0.12 -0.30 -0.04 0.00 -0.01 12 1 -0.02 -0.05 0.04 -0.01 0.12 0.30 0.04 0.00 -0.01 13 6 0.06 0.02 0.04 0.05 -0.05 -0.03 0.02 0.20 0.12 14 6 -0.06 -0.02 0.04 0.05 -0.05 0.03 -0.02 -0.20 0.12 15 6 0.05 -0.01 -0.03 0.05 -0.05 -0.08 0.08 0.15 -0.11 16 6 -0.05 0.01 -0.03 0.05 -0.05 0.08 -0.08 -0.15 -0.11 17 8 0.00 0.00 -0.04 -0.01 0.05 0.00 0.00 0.00 -0.13 18 8 -0.05 -0.04 0.00 -0.02 -0.01 -0.10 -0.10 -0.15 0.06 19 8 0.05 0.04 0.00 -0.02 -0.01 0.10 0.10 0.15 0.06 20 1 0.16 0.00 0.15 0.14 -0.11 0.04 0.10 0.40 0.33 21 1 -0.16 0.00 0.15 0.14 -0.11 -0.04 -0.10 -0.40 0.33 22 1 -0.13 0.48 -0.04 -0.07 -0.06 -0.21 -0.01 -0.17 0.01 23 1 0.13 -0.48 -0.04 -0.07 -0.06 0.21 0.01 0.17 0.01 16 17 18 A' A" A' Frequencies -- 625.2100 717.7829 730.7912 Red. masses -- 9.3279 8.0403 4.1110 Frc consts -- 2.1483 2.4407 1.2936 IR Inten -- 3.6267 22.4926 17.3955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 -0.02 0.02 -0.03 0.00 0.03 0.00 2 6 0.01 -0.02 0.14 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.14 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 -0.08 -0.02 0.00 0.02 -0.02 -0.03 0.00 0.03 0.00 5 6 0.04 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 6 1 0.02 0.00 -0.03 -0.03 -0.04 -0.02 0.01 -0.01 0.01 7 1 0.02 0.02 -0.04 0.02 0.02 0.00 0.03 0.01 -0.02 8 6 0.04 0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 9 1 0.02 0.00 0.03 0.03 0.04 -0.02 0.01 -0.01 -0.01 10 1 0.02 0.02 0.04 -0.02 -0.02 0.00 0.03 0.01 0.02 11 1 0.09 -0.11 -0.16 -0.11 0.12 0.03 0.09 -0.15 -0.03 12 1 0.09 -0.11 0.16 0.11 -0.12 0.03 0.09 -0.15 0.03 13 6 0.07 -0.01 0.05 -0.14 -0.14 0.35 -0.06 0.04 0.01 14 6 0.07 -0.01 -0.05 0.14 0.14 0.35 -0.06 0.04 -0.01 15 6 -0.08 0.04 0.33 -0.27 -0.12 -0.04 0.23 -0.21 0.06 16 6 -0.08 0.04 -0.33 0.27 0.12 -0.04 0.23 -0.21 -0.06 17 8 -0.09 -0.22 0.00 0.00 0.00 -0.10 -0.15 0.06 0.00 18 8 0.07 0.10 0.35 0.00 -0.10 -0.18 -0.05 0.07 0.02 19 8 0.07 0.10 -0.35 0.00 0.10 -0.18 -0.05 0.07 -0.02 20 1 -0.04 -0.26 -0.22 -0.28 0.01 0.29 -0.30 0.44 -0.04 21 1 -0.04 -0.26 0.22 0.28 -0.01 0.29 -0.30 0.44 0.04 22 1 0.00 -0.06 -0.09 -0.03 0.03 -0.03 0.11 -0.19 0.04 23 1 0.00 -0.06 0.09 0.03 -0.03 -0.03 0.11 -0.19 -0.04 19 20 21 A' A" A' Frequencies -- 746.9579 759.7805 814.3397 Red. masses -- 1.2783 8.4069 1.2310 Frc consts -- 0.4202 2.8593 0.4810 IR Inten -- 15.5484 1.8930 30.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 0.02 0.01 0.02 -0.01 0.02 0.00 2 6 0.00 0.01 -0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.05 3 6 0.00 0.01 0.03 -0.02 0.02 0.00 -0.01 -0.01 0.05 4 6 0.02 -0.06 -0.01 -0.02 -0.01 0.02 -0.01 0.02 0.00 5 6 0.00 0.01 0.02 0.00 -0.04 0.00 -0.04 0.05 -0.03 6 1 0.00 0.03 0.01 0.00 0.06 -0.01 0.02 -0.27 0.20 7 1 -0.02 -0.01 0.01 -0.10 -0.08 -0.01 0.29 0.11 -0.21 8 6 0.00 0.01 -0.02 0.00 0.04 0.00 -0.04 0.05 0.03 9 1 0.00 0.03 -0.01 0.00 -0.06 -0.01 0.02 -0.27 -0.20 10 1 -0.02 -0.01 -0.01 0.10 0.08 -0.01 0.29 0.11 0.21 11 1 -0.25 0.40 0.11 0.01 0.00 0.00 0.02 -0.10 0.04 12 1 -0.25 0.40 -0.11 -0.01 0.00 0.00 0.02 -0.10 -0.04 13 6 0.00 0.01 -0.02 0.21 -0.13 -0.05 -0.01 0.02 -0.02 14 6 0.00 0.01 0.02 -0.21 0.13 -0.05 -0.01 0.02 0.02 15 6 0.04 -0.04 0.02 -0.32 0.38 -0.05 0.02 -0.02 0.01 16 6 0.04 -0.04 -0.02 0.32 -0.38 -0.05 0.02 -0.02 -0.01 17 8 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 18 8 -0.01 0.02 0.01 0.09 -0.08 0.06 0.00 0.01 0.00 19 8 -0.01 0.02 -0.01 -0.09 0.08 0.06 0.00 0.01 0.00 20 1 0.11 -0.14 0.01 0.23 -0.28 -0.11 0.28 -0.34 0.10 21 1 0.11 -0.14 -0.01 -0.23 0.28 -0.11 0.28 -0.34 -0.10 22 1 -0.23 0.41 -0.06 -0.01 0.07 0.00 0.03 -0.13 0.08 23 1 -0.23 0.41 0.06 0.01 -0.07 0.00 0.03 -0.13 -0.08 22 23 24 A' A" A' Frequencies -- 838.6553 847.2537 863.6715 Red. masses -- 2.7125 1.5550 1.3079 Frc consts -- 1.1241 0.6577 0.5748 IR Inten -- 0.6746 0.5541 20.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.09 -0.05 0.04 -0.01 0.04 0.01 2 6 0.05 0.05 0.11 0.02 -0.02 -0.07 -0.01 0.05 0.02 3 6 0.05 0.05 -0.11 -0.02 0.02 -0.07 -0.01 0.05 -0.02 4 6 0.07 0.04 -0.01 -0.09 0.05 0.04 -0.01 0.04 -0.01 5 6 -0.14 -0.08 0.16 0.00 -0.07 0.02 0.01 -0.07 0.03 6 1 -0.07 -0.32 0.40 0.01 0.11 0.01 -0.06 0.14 -0.17 7 1 0.14 -0.06 -0.09 -0.16 -0.14 0.02 -0.20 -0.07 0.25 8 6 -0.14 -0.08 -0.16 0.00 0.07 0.02 0.01 -0.07 -0.03 9 1 -0.07 -0.32 -0.40 -0.01 -0.11 0.01 -0.06 0.14 0.17 10 1 0.14 -0.06 0.09 0.16 0.14 0.02 -0.20 -0.07 -0.25 11 1 0.12 0.26 -0.09 0.33 -0.46 -0.16 -0.03 0.14 -0.01 12 1 0.12 0.26 0.09 -0.33 0.46 -0.16 -0.03 0.14 0.01 13 6 0.00 -0.01 0.00 -0.02 0.01 0.03 -0.03 0.02 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 0.03 -0.03 0.02 0.01 15 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 0.01 16 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.02 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.08 0.08 -0.04 0.00 0.00 0.04 0.27 -0.34 0.13 21 1 -0.08 0.08 0.04 0.00 0.00 0.04 0.27 -0.34 -0.13 22 1 0.10 0.05 -0.04 -0.06 0.26 -0.02 0.17 -0.27 0.03 23 1 0.10 0.05 0.04 0.06 -0.26 -0.02 0.17 -0.27 -0.03 25 26 27 A' A" A" Frequencies -- 893.8383 902.4653 915.4839 Red. masses -- 8.3363 3.5713 2.5871 Frc consts -- 3.9241 1.7137 1.2775 IR Inten -- 4.5967 135.7680 13.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.04 0.02 -0.01 -0.05 -0.03 0.03 2 6 0.00 0.00 0.00 0.01 0.04 0.06 -0.01 -0.08 -0.10 3 6 0.00 0.00 0.00 -0.01 -0.04 0.06 0.01 0.08 -0.10 4 6 -0.01 0.03 -0.01 -0.04 -0.02 -0.01 0.05 0.03 0.03 5 6 0.00 -0.03 0.01 -0.02 -0.07 -0.01 0.07 0.11 0.03 6 1 -0.01 -0.01 -0.02 -0.06 -0.01 -0.12 0.14 0.14 0.21 7 1 0.00 0.00 0.08 -0.13 -0.14 -0.10 0.14 0.18 0.16 8 6 0.00 -0.03 -0.01 0.02 0.07 -0.01 -0.07 -0.11 0.03 9 1 -0.01 -0.01 0.02 0.06 0.01 -0.12 -0.14 -0.14 0.21 10 1 0.00 0.00 -0.08 0.13 0.14 -0.10 -0.14 -0.18 0.16 11 1 -0.05 0.06 0.01 -0.09 -0.01 0.07 0.11 0.09 -0.11 12 1 -0.05 0.06 -0.01 0.09 0.01 0.07 -0.11 -0.09 -0.11 13 6 0.28 0.31 -0.04 0.03 -0.01 0.02 0.01 0.06 0.01 14 6 0.28 0.31 0.04 -0.03 0.01 0.02 -0.01 -0.06 0.01 15 6 -0.04 -0.01 -0.08 0.04 0.04 -0.12 -0.02 -0.01 -0.05 16 6 -0.04 -0.01 0.08 -0.04 -0.04 -0.12 0.02 0.01 -0.05 17 8 -0.29 -0.33 0.00 0.00 0.00 0.33 0.00 0.00 0.17 18 8 -0.03 -0.07 -0.08 0.00 -0.01 -0.09 0.01 -0.01 -0.06 19 8 -0.03 -0.07 0.08 0.00 0.01 -0.09 -0.01 0.01 -0.06 20 1 0.22 0.29 -0.15 -0.25 0.49 -0.02 0.29 -0.18 0.19 21 1 0.22 0.29 0.15 0.25 -0.49 -0.02 -0.29 0.18 0.19 22 1 0.08 -0.17 0.04 0.12 0.01 -0.12 -0.21 0.02 0.21 23 1 0.08 -0.17 -0.04 -0.12 -0.01 -0.12 0.21 -0.02 0.21 28 29 30 A" A" A' Frequencies -- 939.0487 983.5029 988.9938 Red. masses -- 1.4661 1.7894 1.2803 Frc consts -- 0.7617 1.0198 0.7378 IR Inten -- 0.3013 5.7657 4.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.02 -0.13 -0.04 0.00 -0.05 -0.03 2 6 -0.01 -0.03 -0.08 0.00 0.00 0.09 -0.01 0.07 -0.02 3 6 0.01 0.03 -0.08 0.00 0.00 0.09 -0.01 0.07 0.02 4 6 0.00 -0.01 0.03 0.02 0.13 -0.04 0.00 -0.05 0.03 5 6 0.05 0.02 0.03 0.02 0.07 -0.04 0.00 -0.02 0.04 6 1 0.10 0.20 0.12 0.01 -0.04 -0.04 -0.02 0.01 -0.01 7 1 -0.04 0.01 0.11 0.08 0.09 -0.07 0.01 0.04 0.17 8 6 -0.05 -0.02 0.03 -0.02 -0.07 -0.04 0.00 -0.02 -0.04 9 1 -0.10 -0.20 0.12 -0.01 0.04 -0.04 -0.02 0.01 0.01 10 1 0.04 -0.01 0.11 -0.08 -0.09 -0.07 0.01 0.04 -0.17 11 1 -0.01 0.24 -0.05 -0.03 -0.05 0.08 0.41 -0.35 -0.07 12 1 0.01 -0.24 -0.05 0.03 0.05 0.08 0.41 -0.35 0.07 13 6 0.01 -0.07 0.01 0.02 -0.02 0.00 -0.01 0.02 0.02 14 6 -0.01 0.07 0.01 -0.02 0.02 0.00 -0.01 0.02 -0.02 15 6 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.38 0.39 -0.19 -0.09 0.10 -0.06 0.14 -0.03 0.18 21 1 0.38 -0.39 -0.19 0.09 -0.10 -0.06 0.14 -0.03 -0.18 22 1 -0.06 0.04 0.09 -0.37 0.51 -0.12 -0.16 0.27 -0.11 23 1 0.06 -0.04 0.09 0.37 -0.51 -0.12 -0.16 0.27 0.11 31 32 33 A" A' A" Frequencies -- 1024.4576 1029.0857 1053.0690 Red. masses -- 1.6597 2.6728 1.8127 Frc consts -- 1.0263 1.6677 1.1844 IR Inten -- 1.7061 2.4721 7.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 -0.13 -0.01 -0.10 -0.03 -0.05 0.00 2 6 0.02 -0.04 0.07 0.04 -0.05 -0.13 -0.05 0.08 0.02 3 6 -0.02 0.04 0.07 0.04 -0.05 0.13 0.05 -0.08 0.02 4 6 0.10 0.00 -0.05 -0.13 -0.01 0.10 0.03 0.05 0.00 5 6 0.08 0.04 -0.03 0.05 0.04 0.15 0.13 -0.07 -0.01 6 1 0.10 0.16 -0.02 0.13 0.21 0.31 0.11 0.35 -0.13 7 1 -0.07 -0.02 -0.03 0.03 0.04 0.17 -0.32 -0.22 0.07 8 6 -0.08 -0.04 -0.03 0.05 0.04 -0.15 -0.13 0.07 -0.01 9 1 -0.10 -0.16 -0.02 0.13 0.21 -0.31 -0.11 -0.35 -0.13 10 1 0.07 0.02 -0.03 0.03 0.04 -0.17 0.32 0.22 0.07 11 1 0.26 -0.44 -0.02 0.24 0.25 0.17 -0.16 0.21 0.07 12 1 -0.26 0.44 -0.02 0.24 0.25 -0.17 0.16 -0.21 0.07 13 6 0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.04 0.01 0.00 14 6 -0.01 0.03 0.01 0.01 -0.01 0.02 0.04 -0.01 0.00 15 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 16 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.01 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 -0.11 0.10 -0.05 -0.11 0.01 -0.15 0.10 -0.26 0.02 21 1 0.11 -0.10 -0.05 -0.11 0.01 0.15 -0.10 0.26 0.02 22 1 0.07 -0.37 0.05 -0.04 -0.23 -0.06 -0.07 0.02 -0.01 23 1 -0.07 0.37 0.05 -0.04 -0.23 0.06 0.07 -0.02 -0.01 34 35 36 A' A" A' Frequencies -- 1063.0384 1084.0492 1114.5901 Red. masses -- 1.2495 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4585 35.3701 0.7822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.05 0.01 0.10 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 -0.07 -0.04 0.01 3 6 0.01 -0.04 0.00 0.02 -0.03 0.00 -0.07 -0.04 -0.01 4 6 -0.01 0.01 0.02 0.01 0.01 0.00 0.05 0.01 -0.10 5 6 0.01 0.01 0.01 0.03 -0.04 0.00 0.03 0.04 0.11 6 1 0.03 0.03 0.07 0.03 0.10 -0.04 0.05 0.11 0.16 7 1 -0.01 -0.03 -0.08 -0.08 -0.07 0.02 0.06 0.10 0.27 8 6 0.01 0.01 -0.01 -0.03 0.04 0.00 0.03 0.04 -0.11 9 1 0.03 0.03 -0.07 -0.03 -0.10 -0.04 0.05 0.11 -0.16 10 1 -0.01 -0.03 0.08 0.08 0.07 0.02 0.06 0.10 -0.27 11 1 -0.08 0.12 0.03 -0.04 0.05 0.02 -0.24 -0.26 -0.03 12 1 -0.08 0.12 -0.03 0.04 -0.05 0.02 -0.24 -0.26 0.03 13 6 -0.02 -0.03 0.07 0.11 0.09 -0.07 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.07 -0.11 -0.09 -0.07 0.00 0.00 0.00 15 6 0.01 0.03 -0.01 -0.13 -0.11 0.09 0.00 0.00 0.00 16 6 0.01 0.03 0.01 0.13 0.11 0.09 0.00 0.00 0.00 17 8 -0.02 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 20 1 0.21 0.31 0.56 0.18 0.54 0.28 0.01 0.00 0.02 21 1 0.21 0.31 -0.56 -0.18 -0.54 0.28 0.01 0.00 -0.02 22 1 0.03 -0.05 -0.02 -0.01 -0.01 -0.01 -0.14 -0.03 0.44 23 1 0.03 -0.05 0.02 0.01 0.01 -0.01 -0.14 -0.03 -0.44 37 38 39 A" A' A' Frequencies -- 1187.0148 1192.3882 1236.3679 Red. masses -- 1.1898 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0511 2.0904 19.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.01 -0.02 2 6 -0.06 -0.03 0.04 0.02 0.00 0.00 0.03 -0.04 -0.01 3 6 0.06 0.03 0.04 0.02 0.00 0.00 0.03 -0.04 0.01 4 6 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.02 5 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.04 0.02 0.00 6 1 0.03 0.03 0.05 -0.12 -0.15 -0.27 -0.14 -0.18 -0.23 7 1 0.01 0.04 0.11 0.03 0.03 0.00 0.24 0.29 0.43 8 6 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 0.02 0.00 9 1 -0.03 -0.03 0.05 -0.12 -0.15 0.27 -0.14 -0.18 0.23 10 1 -0.01 -0.04 0.11 0.03 0.03 0.00 0.24 0.29 -0.43 11 1 0.47 0.28 0.05 0.32 0.25 0.02 -0.12 0.02 0.03 12 1 -0.47 -0.28 0.05 0.32 0.25 -0.02 -0.12 0.02 -0.03 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.03 -0.03 0.01 -0.01 0.06 0.02 0.00 0.08 0.04 21 1 -0.03 0.03 0.01 -0.01 0.06 -0.02 0.00 0.08 -0.04 22 1 0.21 0.07 -0.36 -0.23 -0.08 0.41 0.10 0.02 -0.18 23 1 -0.21 -0.07 -0.36 -0.23 -0.08 -0.41 0.10 0.02 0.18 40 41 42 A' A" A' Frequencies -- 1266.9049 1291.2301 1318.7537 Red. masses -- 7.5851 1.0896 1.9938 Frc consts -- 7.1729 1.0703 2.0430 IR Inten -- 254.4325 1.4083 3.5685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.06 0.03 -0.06 2 6 0.03 0.01 -0.01 0.02 -0.02 0.00 -0.08 -0.07 -0.02 3 6 0.03 0.01 0.01 -0.02 0.02 0.00 -0.08 -0.07 0.02 4 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 0.03 0.06 5 6 -0.02 0.00 -0.01 0.04 -0.04 -0.01 0.04 0.06 0.13 6 1 -0.03 -0.03 -0.02 -0.13 -0.11 -0.42 -0.19 -0.24 -0.42 7 1 0.09 0.11 0.18 0.13 0.18 0.49 -0.13 -0.16 -0.29 8 6 -0.02 0.00 0.01 -0.04 0.04 -0.01 0.04 0.06 -0.13 9 1 -0.03 -0.03 0.02 0.13 0.11 -0.42 -0.19 -0.24 0.42 10 1 0.09 0.11 -0.18 -0.13 -0.18 0.49 -0.13 -0.16 0.29 11 1 -0.08 -0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.04 0.01 12 1 -0.08 -0.03 -0.01 0.02 0.03 -0.01 0.03 -0.04 -0.01 13 6 -0.10 -0.14 -0.07 0.01 0.00 0.00 -0.01 0.02 0.04 14 6 -0.10 -0.14 0.07 -0.01 0.00 0.00 -0.01 0.02 -0.04 15 6 0.28 0.31 -0.18 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.28 0.31 0.18 0.00 0.00 0.00 0.02 0.01 0.01 17 8 -0.17 -0.19 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 -0.03 -0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 8 -0.03 -0.03 -0.08 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.22 -0.20 -0.24 -0.03 0.00 -0.04 -0.02 -0.13 -0.06 21 1 -0.22 -0.20 0.24 0.03 0.00 -0.04 -0.02 -0.13 0.06 22 1 0.04 0.02 -0.09 -0.02 0.01 0.03 0.12 0.05 -0.15 23 1 0.04 0.02 0.09 0.02 -0.01 0.03 0.12 0.05 0.15 43 44 45 A" A" A" Frequencies -- 1340.4117 1371.5959 1407.2374 Red. masses -- 1.8405 1.3197 1.5852 Frc consts -- 1.9483 1.4627 1.8495 IR Inten -- 0.5800 0.4869 2.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.06 2 6 0.00 0.01 0.00 -0.03 -0.02 0.01 0.08 0.07 0.04 3 6 0.00 -0.01 0.00 0.03 0.02 0.01 -0.08 -0.07 0.04 4 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.01 0.00 -0.06 5 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.08 -0.06 -0.07 -0.05 6 1 0.03 0.03 0.08 0.15 0.19 0.35 0.06 0.12 0.24 7 1 -0.01 -0.02 -0.02 0.11 0.15 0.29 0.09 0.08 0.19 8 6 0.01 0.01 -0.01 0.04 0.05 -0.08 0.06 0.07 -0.05 9 1 -0.03 -0.03 0.08 -0.15 -0.19 0.35 -0.06 -0.12 0.24 10 1 0.01 0.02 -0.02 -0.11 -0.15 0.29 -0.09 -0.08 0.19 11 1 0.00 0.01 0.00 -0.27 -0.18 0.01 0.32 0.18 0.05 12 1 0.00 -0.01 0.00 0.27 0.18 0.01 -0.32 -0.18 0.05 13 6 0.12 0.12 0.07 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 6 -0.12 -0.12 0.07 0.01 0.01 0.00 0.01 0.01 0.00 15 6 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.04 0.03 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.26 -0.58 0.01 0.00 0.02 0.01 0.02 0.03 21 1 0.23 0.26 -0.58 -0.01 0.00 0.02 -0.01 -0.02 0.03 22 1 -0.01 -0.01 0.01 0.13 0.04 -0.24 -0.25 -0.06 0.39 23 1 0.01 0.01 0.01 -0.13 -0.04 -0.24 0.25 0.06 0.39 46 47 48 A' A' A" Frequencies -- 1436.6486 1482.3987 1516.1177 Red. masses -- 3.0447 1.9542 1.1119 Frc consts -- 3.7025 2.5301 1.5058 IR Inten -- 26.2323 3.3263 3.4201 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.05 -0.02 -0.08 0.03 0.01 -0.01 2 6 -0.05 -0.06 0.06 0.13 0.08 -0.01 -0.02 0.00 0.01 3 6 -0.05 -0.06 -0.06 0.13 0.08 0.01 0.02 0.00 0.01 4 6 0.04 0.01 0.07 -0.05 -0.02 0.08 -0.03 -0.01 -0.01 5 6 0.00 0.00 -0.07 -0.02 -0.01 0.04 0.03 0.03 -0.04 6 1 0.12 0.09 0.22 -0.10 -0.12 -0.14 0.07 -0.44 0.22 7 1 0.06 0.14 0.24 -0.05 -0.08 -0.10 -0.42 -0.07 0.23 8 6 0.00 0.00 0.07 -0.02 -0.01 -0.04 -0.03 -0.03 -0.04 9 1 0.12 0.09 -0.22 -0.10 -0.12 0.14 -0.07 0.44 0.22 10 1 0.06 0.14 -0.24 -0.05 -0.08 0.10 0.42 0.07 0.23 11 1 0.14 0.22 -0.03 -0.46 -0.27 0.00 -0.03 -0.02 0.01 12 1 0.14 0.22 0.03 -0.46 -0.27 0.00 0.03 0.02 0.01 13 6 0.00 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 14 6 0.00 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 15 6 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.18 -0.35 -0.15 -0.07 -0.06 -0.03 0.00 0.01 0.00 21 1 -0.18 -0.35 0.15 -0.07 -0.06 0.03 0.00 -0.01 0.00 22 1 -0.06 0.01 0.09 -0.23 -0.08 0.21 -0.02 -0.01 0.07 23 1 -0.06 0.01 -0.09 -0.23 -0.08 -0.21 0.02 0.01 0.07 49 50 51 A' A' A" Frequencies -- 1535.5111 1558.3131 1589.3911 Red. masses -- 1.3481 2.6219 3.3572 Frc consts -- 1.8728 3.7512 4.9968 IR Inten -- 7.8805 3.2380 9.4506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.07 -0.02 0.21 0.20 0.08 -0.11 2 6 0.02 0.00 -0.02 0.05 0.03 -0.08 -0.19 -0.09 0.08 3 6 0.02 0.00 0.02 0.05 0.03 0.08 0.19 0.09 0.08 4 6 -0.03 0.00 -0.08 -0.07 -0.02 -0.21 -0.20 -0.08 -0.11 5 6 -0.03 -0.04 0.04 0.02 0.03 0.01 0.02 0.01 0.00 6 1 -0.08 0.42 -0.23 0.00 -0.42 0.07 0.04 0.25 -0.02 7 1 0.41 0.05 -0.25 -0.35 -0.10 0.10 0.15 0.04 -0.08 8 6 -0.03 -0.04 -0.04 0.02 0.03 -0.01 -0.02 -0.01 0.00 9 1 -0.08 0.42 0.23 0.00 -0.42 -0.07 -0.04 -0.25 -0.02 10 1 0.41 0.05 0.25 -0.35 -0.10 -0.10 -0.15 -0.04 -0.08 11 1 0.03 -0.01 0.02 0.08 0.01 0.08 -0.23 -0.17 0.09 12 1 0.03 -0.01 -0.02 0.08 0.01 -0.08 0.23 0.17 0.09 13 6 0.00 0.00 0.05 0.01 0.00 0.11 0.00 0.01 0.00 14 6 0.00 0.00 -0.05 0.01 0.00 -0.11 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.05 -0.05 -0.02 -0.10 -0.03 -0.03 0.02 -0.03 0.00 21 1 -0.05 -0.05 0.02 -0.10 -0.03 0.03 -0.02 0.03 0.00 22 1 0.07 0.02 -0.08 0.19 0.03 -0.21 -0.11 0.00 0.44 23 1 0.07 0.02 0.08 0.19 0.03 0.21 0.11 0.00 0.44 52 53 54 A" A' A" Frequencies -- 1853.8674 1913.3677 3034.4594 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0305 5.8054 IR Inten -- 570.0250 271.5119 16.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 6 1 0.00 -0.01 0.00 0.00 0.00 0.01 -0.18 0.03 0.06 7 1 0.00 0.01 0.01 0.00 0.01 0.02 0.25 -0.59 0.21 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 9 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.18 -0.03 0.06 10 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.25 0.59 0.21 11 1 0.01 -0.04 -0.01 0.00 0.04 0.00 0.00 0.00 -0.01 12 1 -0.01 0.04 -0.01 0.00 0.04 0.00 0.00 0.00 -0.01 13 6 -0.03 -0.03 -0.05 -0.02 -0.04 -0.05 0.00 0.00 0.00 14 6 0.03 0.03 -0.05 -0.02 -0.04 0.05 0.00 0.00 0.00 15 6 0.15 0.26 0.50 0.13 0.23 0.53 0.00 0.00 0.00 16 6 -0.15 -0.26 0.50 0.13 0.23 -0.53 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 18 8 -0.08 -0.14 -0.34 -0.07 -0.13 -0.32 0.00 0.00 0.00 19 8 0.08 0.14 -0.34 -0.07 -0.13 0.32 0.00 0.00 0.00 20 1 0.04 0.05 0.11 0.03 0.06 0.12 0.00 0.00 0.00 21 1 -0.04 -0.05 0.11 0.03 0.06 -0.12 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3050.6156 3076.2694 3095.5005 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8580 9.0363 30.9163 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 0.00 -0.04 0.03 -0.06 0.02 0.01 -0.06 0.02 0.01 6 1 0.25 -0.03 -0.09 0.63 -0.05 -0.24 0.61 -0.05 -0.23 7 1 -0.25 0.57 -0.20 0.05 -0.16 0.06 0.08 -0.23 0.09 8 6 0.00 -0.04 -0.03 0.06 -0.02 0.01 -0.06 0.02 -0.01 9 1 0.25 -0.03 0.09 -0.63 0.05 -0.24 0.61 -0.05 0.23 10 1 -0.25 0.57 0.20 -0.05 0.16 0.06 0.08 -0.23 -0.09 11 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 12 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 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 -- 3185.4410 3189.8898 3200.6379 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5265 6.5929 IR Inten -- 1.6000 1.0690 10.2835 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.02 -0.01 -0.01 0.04 0.02 0.02 2 6 0.00 -0.01 -0.05 0.00 0.01 0.06 0.00 0.01 0.04 3 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 -0.01 0.04 4 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.04 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.03 -0.08 0.53 0.04 -0.10 0.64 -0.03 0.07 -0.45 12 1 -0.03 0.08 0.53 0.04 -0.10 -0.64 0.03 -0.07 -0.45 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 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 21 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 22 1 -0.34 -0.21 -0.23 0.20 0.13 0.14 -0.39 -0.25 -0.26 23 1 0.34 0.21 -0.23 0.20 0.13 -0.14 0.39 0.25 -0.26 61 62 63 A' A" A' Frequencies -- 3212.0487 3250.6532 3265.0210 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6805 0.8543 0.6246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.01 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.01 12 1 -0.02 0.04 0.27 0.00 0.00 -0.02 0.00 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 -0.02 0.04 0.04 0.02 -0.04 14 6 0.00 0.00 0.00 0.04 0.02 0.04 0.04 0.02 0.04 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 0.51 0.25 -0.42 -0.50 -0.25 0.42 21 1 0.00 0.00 0.00 -0.51 -0.25 -0.42 -0.50 -0.25 -0.42 22 1 0.48 0.30 0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.48 0.30 -0.32 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 -- 1474.399572128.803832790.55170 X -0.01722 0.00000 0.99985 Y 0.99985 0.00000 0.01722 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84777 0.64673 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.5 (Joules/Mol) 113.73961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.27 181.49 236.75 252.49 (Kelvin) 300.15 348.70 525.44 588.54 596.89 773.41 794.57 853.48 864.16 899.54 1032.73 1051.44 1074.70 1093.15 1171.65 1206.64 1219.01 1242.63 1286.03 1298.44 1317.18 1351.08 1415.04 1422.94 1473.96 1480.62 1515.13 1529.47 1559.70 1603.64 1707.85 1715.58 1778.86 1822.79 1857.79 1897.39 1928.55 1973.42 2024.70 2067.01 2132.84 2181.35 2209.26 2242.06 2286.78 2667.30 2752.91 4365.90 4389.15 4426.06 4453.73 4583.13 4589.53 4605.00 4621.42 4676.96 4697.63 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.954 Vibration 1 0.597 1.974 4.469 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187689D-66 -66.726561 -153.643584 Total V=0 0.441621D+17 16.645050 38.326643 Vib (Bot) 0.189695D-80 -80.721943 -185.869143 Vib (Bot) 1 0.346248D+01 0.539387 1.241984 Vib (Bot) 2 0.172743D+01 0.237400 0.546634 Vib (Bot) 3 0.161765D+01 0.208886 0.480977 Vib (Bot) 4 0.122685D+01 0.088790 0.204447 Vib (Bot) 5 0.114629D+01 0.059295 0.136531 Vib (Bot) 6 0.952593D+00 -0.021092 -0.048567 Vib (Bot) 7 0.808183D+00 -0.092490 -0.212967 Vib (Bot) 8 0.500144D+00 -0.300905 -0.692858 Vib (Bot) 9 0.432821D+00 -0.363692 -0.837431 Vib (Bot) 10 0.424905D+00 -0.371708 -0.855890 Vib (Bot) 11 0.295419D+00 -0.529562 -1.219362 Vib (Bot) 12 0.283550D+00 -0.547370 -1.260367 Vib (Bot) 13 0.253480D+00 -0.596057 -1.372472 Vib (Bot) 14 0.248448D+00 -0.604764 -1.392520 Vib (V=0) 0.446341D+03 2.649667 6.101084 Vib (V=0) 1 0.399839D+01 0.601885 1.385892 Vib (V=0) 2 0.229834D+01 0.361413 0.832185 Vib (V=0) 3 0.219316D+01 0.341071 0.785345 Vib (V=0) 4 0.182482D+01 0.261220 0.601482 Vib (V=0) 5 0.175059D+01 0.243185 0.559954 Vib (V=0) 6 0.157584D+01 0.197512 0.454789 Vib (V=0) 7 0.145035D+01 0.161472 0.371803 Vib (V=0) 8 0.120721D+01 0.081782 0.188311 Vib (V=0) 9 0.116131D+01 0.064949 0.149551 Vib (V=0) 10 0.115616D+01 0.063017 0.145103 Vib (V=0) 11 0.108075D+01 0.033726 0.077656 Vib (V=0) 12 0.107480D+01 0.031330 0.072139 Vib (V=0) 13 0.106058D+01 0.025544 0.058818 Vib (V=0) 14 0.105832D+01 0.024619 0.056687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105942D+07 6.025067 13.873229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008267 0.000004605 -0.000001227 2 6 -0.000002253 -0.000005624 -0.000005433 3 6 -0.000002253 -0.000005624 0.000005433 4 6 -0.000008267 0.000004605 0.000001227 5 6 -0.000007872 0.000000115 0.000002601 6 1 -0.000006148 -0.000005332 -0.000000111 7 1 -0.000009889 -0.000000236 -0.000000403 8 6 -0.000007872 0.000000115 -0.000002601 9 1 -0.000006148 -0.000005332 0.000000111 10 1 -0.000009889 -0.000000236 0.000000403 11 1 -0.000000124 0.000002765 -0.000001977 12 1 -0.000000124 0.000002765 0.000001977 13 6 0.000012085 0.000003036 -0.000007892 14 6 0.000012085 0.000003036 0.000007892 15 6 0.000002922 -0.000003210 -0.000000637 16 6 0.000002922 -0.000003210 0.000000637 17 8 0.000011233 0.000001597 0.000000000 18 8 0.000010946 0.000000735 0.000001266 19 8 0.000010946 0.000000735 -0.000001266 20 1 0.000002044 -0.000008831 0.000000382 21 1 0.000002044 -0.000008831 -0.000000382 22 1 0.000000939 0.000011178 0.000001146 23 1 0.000000939 0.000011178 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012085 RMS 0.000005476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004037 RMS 0.000000638 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 --- -0.00882 0.00033 0.00101 0.00193 0.00268 Eigenvalues --- 0.00354 0.00528 0.00532 0.00576 0.00757 Eigenvalues --- 0.00822 0.00828 0.01046 0.01056 0.01110 Eigenvalues --- 0.01199 0.01364 0.01623 0.01753 0.01807 Eigenvalues --- 0.01860 0.02094 0.02152 0.02320 0.02400 Eigenvalues --- 0.03054 0.03065 0.03433 0.03586 0.03758 Eigenvalues --- 0.04468 0.04526 0.05798 0.06218 0.06614 Eigenvalues --- 0.07029 0.07796 0.08492 0.09288 0.09545 Eigenvalues --- 0.10914 0.13556 0.14821 0.17022 0.19888 Eigenvalues --- 0.22253 0.23023 0.24351 0.25219 0.25413 Eigenvalues --- 0.25984 0.27012 0.27203 0.27657 0.29316 Eigenvalues --- 0.30544 0.32774 0.33110 0.36135 0.36193 Eigenvalues --- 0.41127 0.90196 0.91381 Eigenvalue 1 is -8.82D-03 should be greater than 0.000000 Eigenvector: R13 R7 R29 R30 R14 1 0.31323 0.31323 0.22954 0.22954 0.17566 R8 R9 R15 R26 R21 1 0.17566 0.16059 0.16059 0.14304 0.14304 Angle between quadratic step and forces= 57.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00000 0.00000 0.00000 0.00000 2.62912 R2 2.65141 0.00000 0.00000 -0.00003 -0.00003 2.65138 R3 5.36718 0.00000 0.00000 -0.00012 -0.00012 5.36706 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.86308 0.00000 0.00000 0.00001 0.00001 2.86309 R6 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R7 4.28639 0.00000 0.00000 -0.00012 -0.00012 4.28627 R8 5.42882 0.00000 0.00000 0.00007 0.00007 5.42888 R9 4.74102 0.00000 0.00000 -0.00009 -0.00009 4.74093 R10 2.62912 0.00000 0.00000 0.00000 0.00000 2.62912 R11 2.86308 0.00000 0.00000 0.00001 0.00001 2.86309 R12 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R13 4.28639 0.00000 0.00000 -0.00012 -0.00012 4.28627 R14 5.42882 0.00000 0.00000 0.00007 0.00007 5.42888 R15 4.74102 0.00000 0.00000 -0.00009 -0.00009 4.74093 R16 5.36718 0.00000 0.00000 -0.00012 -0.00012 5.36706 R17 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R18 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R21 5.33062 0.00000 0.00000 -0.00002 -0.00002 5.33059 R22 5.23481 0.00000 0.00000 -0.00001 -0.00001 5.23480 R23 5.29249 0.00000 0.00000 0.00003 0.00003 5.29252 R24 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R25 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R26 5.33062 0.00000 0.00000 -0.00002 -0.00002 5.33059 R27 5.23481 0.00000 0.00000 -0.00001 -0.00001 5.23480 R28 5.29249 0.00000 0.00000 0.00003 0.00003 5.29252 R29 5.02419 0.00000 0.00000 0.00002 0.00002 5.02421 R30 5.02419 0.00000 0.00000 0.00002 0.00002 5.02421 R31 2.63428 0.00000 0.00000 0.00001 0.00001 2.63429 R32 2.79585 0.00000 0.00000 0.00001 0.00001 2.79585 R33 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R34 2.79585 0.00000 0.00000 0.00001 0.00001 2.79585 R35 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R36 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R37 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R38 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R39 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A2 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A3 1.56920 0.00000 0.00000 0.00000 0.00000 1.56920 A4 2.09053 0.00000 0.00000 0.00002 0.00002 2.09054 A5 2.02002 0.00000 0.00000 0.00004 0.00004 2.02006 A6 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A7 2.07636 0.00000 0.00000 -0.00002 -0.00002 2.07635 A8 1.41399 0.00000 0.00000 0.00001 0.00001 1.41400 A9 2.17152 0.00000 0.00000 0.00000 0.00000 2.17153 A10 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03546 A11 2.17964 0.00000 0.00000 0.00002 0.00002 2.17966 A12 1.49914 0.00000 0.00000 0.00006 0.00006 1.49920 A13 1.45404 0.00000 0.00000 0.00006 0.00006 1.45411 A14 0.84319 0.00000 0.00000 -0.00001 -0.00001 0.84318 A15 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A16 2.07636 0.00000 0.00000 -0.00002 -0.00002 2.07635 A17 1.41399 0.00000 0.00000 0.00001 0.00001 1.41400 A18 2.17152 0.00000 0.00000 0.00000 0.00000 2.17153 A19 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03546 A20 2.17964 0.00000 0.00000 0.00002 0.00002 2.17966 A21 1.49914 0.00000 0.00000 0.00006 0.00006 1.49920 A22 1.45404 0.00000 0.00000 0.00006 0.00006 1.45411 A23 0.84319 0.00000 0.00000 -0.00001 -0.00001 0.84318 A24 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A25 1.56920 0.00000 0.00000 0.00000 0.00000 1.56920 A26 2.09053 0.00000 0.00000 0.00002 0.00002 2.09054 A27 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A28 2.02002 0.00000 0.00000 0.00004 0.00004 2.02006 A29 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A30 1.86742 0.00000 0.00000 0.00001 0.00001 1.86743 A31 1.96825 0.00000 0.00000 -0.00001 -0.00001 1.96824 A32 1.84465 0.00000 0.00000 -0.00001 -0.00001 1.84464 A33 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A34 0.98364 0.00000 0.00000 0.00002 0.00002 0.98367 A35 1.90772 0.00000 0.00000 0.00001 0.00001 1.90773 A36 2.76728 0.00000 0.00000 -0.00002 -0.00002 2.76726 A37 2.59165 0.00000 0.00000 -0.00001 -0.00001 2.59164 A38 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A39 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A40 1.96825 0.00000 0.00000 -0.00001 -0.00001 1.96824 A41 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A42 1.86742 0.00000 0.00000 0.00001 0.00001 1.86743 A43 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A44 1.90772 0.00000 0.00000 0.00001 0.00001 1.90773 A45 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A46 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A47 1.84465 0.00000 0.00000 -0.00001 -0.00001 1.84464 A48 0.98364 0.00000 0.00000 0.00002 0.00002 0.98367 A49 2.76728 0.00000 0.00000 -0.00002 -0.00002 2.76726 A50 2.59165 0.00000 0.00000 -0.00001 -0.00001 2.59164 A51 0.91976 0.00000 0.00000 0.00001 0.00001 0.91978 A52 1.29095 0.00000 0.00000 0.00001 0.00001 1.29096 A53 0.79726 0.00000 0.00000 0.00001 0.00001 0.79727 A54 1.57239 0.00000 0.00000 0.00000 0.00000 1.57239 A55 1.41365 0.00000 0.00000 0.00007 0.00007 1.41372 A56 2.06958 0.00000 0.00000 0.00002 0.00002 2.06960 A57 0.85578 0.00000 0.00000 0.00000 0.00000 0.85578 A58 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A59 0.83467 0.00000 0.00000 0.00000 0.00000 0.83467 A60 1.59991 0.00000 0.00000 0.00000 0.00000 1.59991 A61 2.27139 0.00000 0.00000 0.00008 0.00008 2.27147 A62 0.95497 0.00000 0.00000 0.00000 0.00000 0.95497 A63 1.74236 0.00000 0.00000 0.00000 0.00000 1.74236 A64 2.49078 0.00000 0.00000 0.00006 0.00006 2.49085 A65 0.95452 0.00000 0.00000 0.00001 0.00001 0.95452 A66 2.28587 0.00000 0.00000 0.00000 0.00000 2.28586 A67 1.53657 0.00000 0.00000 0.00006 0.00006 1.53663 A68 1.32539 0.00000 0.00000 0.00001 0.00001 1.32540 A69 1.87617 0.00000 0.00000 0.00000 0.00000 1.87617 A70 2.21084 0.00000 0.00000 -0.00001 -0.00001 2.21083 A71 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A72 0.85578 0.00000 0.00000 0.00000 0.00000 0.85578 A73 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A74 0.91976 0.00000 0.00000 0.00001 0.00001 0.91978 A75 1.29095 0.00000 0.00000 0.00001 0.00001 1.29096 A76 0.79726 0.00000 0.00000 0.00001 0.00001 0.79727 A77 1.57239 0.00000 0.00000 0.00000 0.00000 1.57239 A78 1.41365 0.00000 0.00000 0.00007 0.00007 1.41372 A79 2.06958 0.00000 0.00000 0.00002 0.00002 2.06960 A80 0.83467 0.00000 0.00000 0.00000 0.00000 0.83467 A81 1.59991 0.00000 0.00000 0.00000 0.00000 1.59991 A82 2.27139 0.00000 0.00000 0.00008 0.00008 2.27147 A83 0.95497 0.00000 0.00000 0.00000 0.00000 0.95497 A84 1.74236 0.00000 0.00000 0.00000 0.00000 1.74236 A85 2.49078 0.00000 0.00000 0.00006 0.00006 2.49085 A86 0.95452 0.00000 0.00000 0.00001 0.00001 0.95452 A87 2.28587 0.00000 0.00000 0.00000 0.00000 2.28586 A88 1.53657 0.00000 0.00000 0.00006 0.00006 1.53663 A89 1.32539 0.00000 0.00000 0.00001 0.00001 1.32540 A90 1.87617 0.00000 0.00000 0.00000 0.00000 1.87617 A91 2.21084 0.00000 0.00000 -0.00001 -0.00001 2.21083 A92 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A93 1.96435 0.00000 0.00000 0.00002 0.00002 1.96437 A94 1.81920 0.00000 0.00000 0.00002 0.00002 1.81922 A95 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A96 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A97 2.12560 0.00000 0.00000 0.00000 0.00000 2.12559 A98 1.96435 0.00000 0.00000 0.00002 0.00002 1.96437 A99 1.81920 0.00000 0.00000 0.00002 0.00002 1.81922 A100 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A101 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A102 2.12560 0.00000 0.00000 0.00000 0.00000 2.12559 A103 1.90738 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -0.61783 0.00000 0.00000 -0.00003 -0.00003 -0.61786 D2 2.96653 0.00000 0.00000 0.00008 0.00008 2.96661 D3 1.56694 0.00000 0.00000 0.00000 0.00000 1.56694 D4 1.17608 0.00000 0.00000 0.00000 0.00000 1.17608 D5 2.77746 0.00000 0.00000 -0.00009 -0.00009 2.77737 D6 0.07864 0.00000 0.00000 0.00002 0.00002 0.07866 D7 -1.32096 0.00000 0.00000 -0.00006 -0.00006 -1.32102 D8 -1.71182 0.00000 0.00000 -0.00006 -0.00006 -1.71187 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.79499 0.00000 0.00000 0.00001 0.00001 -0.79499 D11 -2.88872 0.00000 0.00000 -0.00005 -0.00005 -2.88877 D12 0.79499 0.00000 0.00000 -0.00001 -0.00001 0.79499 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09372 0.00000 0.00000 -0.00006 -0.00006 -2.09378 D15 2.88872 0.00000 0.00000 0.00005 0.00005 2.88877 D16 2.09372 0.00000 0.00000 0.00006 0.00006 2.09378 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.60618 0.00000 0.00000 0.00000 0.00000 -1.60618 D19 -1.74892 0.00000 0.00000 0.00000 0.00000 -1.74891 D20 -2.72604 0.00000 0.00000 0.00001 0.00001 -2.72603 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.87984 0.00000 0.00000 -0.00001 -0.00001 1.87984 D23 -2.31987 0.00000 0.00000 0.00000 0.00000 -2.31987 D24 2.52315 0.00000 0.00000 -0.00003 -0.00003 2.52312 D25 2.38042 0.00000 0.00000 -0.00003 -0.00003 2.38039 D26 1.40329 0.00000 0.00000 -0.00002 -0.00002 1.40327 D27 -2.15385 0.00000 0.00000 -0.00003 -0.00003 -2.15389 D28 -0.27401 0.00000 0.00000 -0.00004 -0.00004 -0.27405 D29 1.80946 0.00000 0.00000 -0.00003 -0.00003 1.80943 D30 2.76956 0.00000 0.00000 0.00002 0.00002 2.76958 D31 -1.51327 0.00000 0.00000 0.00001 0.00001 -1.51325 D32 0.58484 0.00000 0.00000 0.00003 0.00003 0.58487 D33 -0.80472 0.00000 0.00000 -0.00009 -0.00009 -0.80481 D34 1.19564 0.00000 0.00000 -0.00009 -0.00009 1.19555 D35 -2.98943 0.00000 0.00000 -0.00008 -0.00008 -2.98951 D36 1.02069 0.00000 0.00000 0.00000 0.00000 1.02068 D37 3.02105 0.00000 0.00000 -0.00001 -0.00001 3.02104 D38 -1.16403 0.00000 0.00000 0.00000 0.00000 -1.16402 D39 -0.53039 0.00000 0.00000 -0.00001 -0.00001 -0.53040 D40 1.80710 0.00000 0.00000 0.00002 0.00002 1.80711 D41 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 D42 -2.38238 0.00000 0.00000 0.00002 0.00002 -2.38236 D43 -2.62817 0.00000 0.00000 0.00002 0.00002 -2.62815 D44 -0.29069 0.00000 0.00000 0.00005 0.00005 -0.29063 D45 2.17681 0.00000 0.00000 -0.00001 -0.00001 2.17680 D46 -1.76889 0.00000 0.00000 0.00002 0.00002 -1.76887 D47 0.61783 0.00000 0.00000 0.00003 0.00003 0.61786 D48 -2.77746 0.00000 0.00000 0.00009 0.00009 -2.77737 D49 -2.96653 0.00000 0.00000 -0.00008 -0.00008 -2.96661 D50 -0.07864 0.00000 0.00000 -0.00002 -0.00002 -0.07866 D51 -1.56694 0.00000 0.00000 0.00000 0.00000 -1.56694 D52 1.32096 0.00000 0.00000 0.00006 0.00006 1.32102 D53 -1.17608 0.00000 0.00000 0.00000 0.00000 -1.17608 D54 1.71182 0.00000 0.00000 0.00006 0.00006 1.71187 D55 -0.58484 0.00000 0.00000 -0.00003 -0.00003 -0.58487 D56 -2.76956 0.00000 0.00000 -0.00002 -0.00002 -2.76958 D57 1.51327 0.00000 0.00000 -0.00001 -0.00001 1.51325 D58 2.98943 0.00000 0.00000 0.00008 0.00008 2.98951 D59 0.80472 0.00000 0.00000 0.00009 0.00009 0.80481 D60 -1.19564 0.00000 0.00000 0.00009 0.00009 -1.19555 D61 1.16403 0.00000 0.00000 0.00000 0.00000 1.16402 D62 -1.02069 0.00000 0.00000 0.00000 0.00000 -1.02068 D63 -3.02105 0.00000 0.00000 0.00001 0.00001 -3.02104 D64 0.53039 0.00000 0.00000 0.00001 0.00001 0.53040 D65 -1.80710 0.00000 0.00000 -0.00002 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0.00009 0.00009 1.82097 D140 -1.79688 0.00000 0.00000 -0.00001 -0.00001 -1.79689 D141 0.50508 0.00000 0.00000 0.00000 0.00000 0.50508 D142 0.91950 0.00000 0.00000 0.00001 0.00001 0.91951 D143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D144 -0.36745 0.00000 0.00000 0.00000 0.00000 -0.36745 D145 0.52697 0.00000 0.00000 0.00000 0.00000 0.52697 D146 2.32596 0.00000 0.00000 0.00009 0.00009 2.32605 D147 -1.29180 0.00000 0.00000 -0.00001 -0.00001 -1.29181 D148 0.87253 0.00000 0.00000 0.00000 0.00000 0.87254 D149 1.28695 0.00000 0.00000 0.00001 0.00001 1.28696 D150 0.36745 0.00000 0.00000 0.00000 0.00000 0.36745 D151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D152 0.89443 0.00000 0.00000 0.00000 0.00000 0.89443 D153 2.69342 0.00000 0.00000 0.00009 0.00009 2.69351 D154 -0.92434 0.00000 0.00000 -0.00001 -0.00001 -0.92435 D155 -0.02189 0.00000 0.00000 0.00000 0.00000 -0.02189 D156 0.39252 0.00000 0.00000 0.00001 0.00001 0.39254 D157 -0.52697 0.00000 0.00000 0.00000 0.00000 -0.52697 D158 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0.00000 -0.00001 -0.00001 -1.42583 D177 1.70717 0.00000 0.00000 -0.00003 -0.00003 1.70714 D178 -1.78484 0.00000 0.00000 -0.00003 -0.00003 -1.78487 D179 1.34815 0.00000 0.00000 -0.00006 -0.00006 1.34810 D180 -2.26282 0.00000 0.00000 -0.00009 -0.00009 -2.26291 D181 0.87017 0.00000 0.00000 -0.00011 -0.00011 0.87006 D182 -2.21789 0.00000 0.00000 -0.00001 -0.00001 -2.21791 D183 0.91510 0.00000 0.00000 -0.00003 -0.00003 0.91506 D184 0.09670 0.00000 0.00000 0.00001 0.00001 0.09671 D185 -3.05350 0.00000 0.00000 -0.00001 -0.00001 -3.05351 D186 2.79976 0.00000 0.00000 -0.00007 -0.00007 2.79968 D187 -0.35044 0.00000 0.00000 -0.00009 -0.00009 -0.35053 D188 1.42582 0.00000 0.00000 0.00001 0.00001 1.42583 D189 -1.70717 0.00000 0.00000 0.00003 0.00003 -1.70714 D190 1.78484 0.00000 0.00000 0.00003 0.00003 1.78487 D191 -1.34815 0.00000 0.00000 0.00006 0.00006 -1.34810 D192 2.26282 0.00000 0.00000 0.00009 0.00009 2.26291 D193 -0.87017 0.00000 0.00000 0.00011 0.00011 -0.87006 D194 2.21789 0.00000 0.00000 0.00001 0.00001 2.21791 D195 -0.91510 0.00000 0.00000 0.00003 0.00003 -0.91506 D196 -0.09670 0.00000 0.00000 -0.00001 -0.00001 -0.09671 D197 3.05350 0.00000 0.00000 0.00001 0.00001 3.05351 D198 -2.79976 0.00000 0.00000 0.00007 0.00007 -2.79968 D199 0.35044 0.00000 0.00000 0.00009 0.00009 0.35053 D200 -1.11581 0.00000 0.00000 0.00005 0.00005 -1.11576 D201 -0.15980 0.00000 0.00000 -0.00002 -0.00002 -0.15982 D202 2.98946 0.00000 0.00000 0.00000 0.00000 2.98946 D203 1.11581 0.00000 0.00000 -0.00005 -0.00005 1.11576 D204 0.15980 0.00000 0.00000 0.00002 0.00002 0.15982 D205 -2.98946 0.00000 0.00000 0.00000 0.00000 -2.98946 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.903503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,13) 2.8402 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,13) 2.2683 -DE/DX = 0.0 ! ! R8 R(2,15) 2.8728 -DE/DX = 0.0 ! ! R9 R(2,20) 2.5088 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R11 R(3,8) 1.5151 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(3,14) 2.2683 -DE/DX = 0.0 ! ! R14 R(3,16) 2.8728 -DE/DX = 0.0 ! ! R15 R(3,21) 2.5088 -DE/DX = 0.0 ! ! R16 R(4,14) 2.8402 -DE/DX = 0.0 ! ! R17 R(4,23) 1.0867 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R19 R(5,7) 1.098 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5582 -DE/DX = 0.0 ! ! R21 R(5,13) 2.8208 -DE/DX = 0.0 ! ! R22 R(5,20) 2.7701 -DE/DX = 0.0 ! ! R23 R(6,13) 2.8007 -DE/DX = 0.0 ! ! R24 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R25 R(8,10) 1.098 -DE/DX = 0.0 ! ! R26 R(8,14) 2.8208 -DE/DX = 0.0 ! ! R27 R(8,21) 2.7701 -DE/DX = 0.0 ! ! R28 R(9,14) 2.8007 -DE/DX = 0.0 ! ! R29 R(11,14) 2.6587 -DE/DX = 0.0 ! ! R30 R(12,13) 2.6587 -DE/DX = 0.0 ! ! R31 R(13,14) 1.394 -DE/DX = 0.0 ! ! R32 R(13,15) 1.4795 -DE/DX = 0.0 ! ! R33 R(13,20) 1.0817 -DE/DX = 0.0 ! ! R34 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R35 R(14,21) 1.0817 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4 -DE/DX = 0.0 ! ! R37 R(15,18) 1.2017 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4 -DE/DX = 0.0 ! ! R39 R(16,19) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5075 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0943 -DE/DX = 0.0 ! ! A3 A(4,1,13) 89.9086 -DE/DX = 0.0 ! ! A4 A(4,1,22) 119.7783 -DE/DX = 0.0 ! ! A5 A(13,1,22) 115.7385 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6007 -DE/DX = 0.0 ! ! A7 A(1,2,12) 118.9669 -DE/DX = 0.0 ! ! A8 A(1,2,15) 81.0158 -DE/DX = 0.0 ! ! A9 A(1,2,20) 124.4191 -DE/DX = 0.0 ! ! A10 A(5,2,12) 116.624 -DE/DX = 0.0 ! ! A11 A(5,2,15) 124.8842 -DE/DX = 0.0 ! ! A12 A(12,2,15) 85.8944 -DE/DX = 0.0 ! ! A13 A(12,2,20) 83.3106 -DE/DX = 0.0 ! ! A14 A(15,2,20) 48.3112 -DE/DX = 0.0 ! ! A15 A(4,3,8) 119.6007 -DE/DX = 0.0 ! ! A16 A(4,3,11) 118.9669 -DE/DX = 0.0 ! ! A17 A(4,3,16) 81.0158 -DE/DX = 0.0 ! ! A18 A(4,3,21) 124.4191 -DE/DX = 0.0 ! ! A19 A(8,3,11) 116.624 -DE/DX = 0.0 ! ! A20 A(8,3,16) 124.8842 -DE/DX = 0.0 ! ! A21 A(11,3,16) 85.8944 -DE/DX = 0.0 ! ! A22 A(11,3,21) 83.3106 -DE/DX = 0.0 ! ! A23 A(16,3,21) 48.3112 -DE/DX = 0.0 ! ! A24 A(1,4,3) 118.5075 -DE/DX = 0.0 ! ! A25 A(1,4,14) 89.9086 -DE/DX = 0.0 ! ! A26 A(1,4,23) 119.7783 -DE/DX = 0.0 ! ! A27 A(3,4,23) 120.0943 -DE/DX = 0.0 ! ! A28 A(14,4,23) 115.7385 -DE/DX = 0.0 ! ! A29 A(2,5,6) 110.5356 -DE/DX = 0.0 ! ! A30 A(2,5,7) 106.9954 -DE/DX = 0.0 ! ! A31 A(2,5,8) 112.7722 -DE/DX = 0.0 ! ! A32 A(6,5,7) 105.6907 -DE/DX = 0.0 ! ! A33 A(6,5,8) 111.2009 -DE/DX = 0.0 ! ! A34 A(6,5,20) 56.3585 -DE/DX = 0.0 ! ! A35 A(7,5,8) 109.3043 -DE/DX = 0.0 ! ! A36 A(7,5,13) 158.5535 -DE/DX = 0.0 ! ! A37 A(7,5,20) 148.4905 -DE/DX = 0.0 ! ! A38 A(8,5,13) 88.332 -DE/DX = 0.0 ! ! A39 A(8,5,20) 101.7453 -DE/DX = 0.0 ! ! A40 A(3,8,5) 112.7722 -DE/DX = 0.0 ! ! A41 A(3,8,9) 110.5356 -DE/DX = 0.0 ! ! A42 A(3,8,10) 106.9954 -DE/DX = 0.0 ! ! A43 A(5,8,9) 111.2009 -DE/DX = 0.0 ! ! A44 A(5,8,10) 109.3043 -DE/DX = 0.0 ! ! A45 A(5,8,14) 88.332 -DE/DX = 0.0 ! ! A46 A(5,8,21) 101.7453 -DE/DX = 0.0 ! ! A47 A(9,8,10) 105.6907 -DE/DX = 0.0 ! ! A48 A(9,8,21) 56.3585 -DE/DX = 0.0 ! ! A49 A(10,8,14) 158.5535 -DE/DX = 0.0 ! ! A50 A(10,8,21) 148.4905 -DE/DX = 0.0 ! ! A51 A(1,13,5) 52.6985 -DE/DX = 0.0 ! ! A52 A(1,13,6) 73.9658 -DE/DX = 0.0 ! ! A53 A(1,13,12) 45.6797 -DE/DX = 0.0 ! ! A54 A(1,13,14) 90.0914 -DE/DX = 0.0 ! ! A55 A(1,13,15) 80.9961 -DE/DX = 0.0 ! ! A56 A(1,13,20) 118.5782 -DE/DX = 0.0 ! ! A57 A(2,13,6) 49.0326 -DE/DX = 0.0 ! ! A58 A(2,13,14) 107.142 -DE/DX = 0.0 ! ! A59 A(5,13,12) 47.8231 -DE/DX = 0.0 ! ! A60 A(5,13,14) 91.668 -DE/DX = 0.0 ! ! A61 A(5,13,15) 130.1411 -DE/DX = 0.0 ! ! A62 A(6,13,12) 54.7156 -DE/DX = 0.0 ! ! A63 A(6,13,14) 99.83 -DE/DX = 0.0 ! ! A64 A(6,13,15) 142.7114 -DE/DX = 0.0 ! ! A65 A(6,13,20) 54.6898 -DE/DX = 0.0 ! ! A66 A(12,13,14) 130.9704 -DE/DX = 0.0 ! ! A67 A(12,13,15) 88.0387 -DE/DX = 0.0 ! ! A68 A(12,13,20) 75.9393 -DE/DX = 0.0 ! ! A69 A(14,13,15) 107.4967 -DE/DX = 0.0 ! ! A70 A(14,13,20) 126.6719 -DE/DX = 0.0 ! ! A71 A(15,13,20) 120.0203 -DE/DX = 0.0 ! ! A72 A(3,14,9) 49.0326 -DE/DX = 0.0 ! ! A73 A(3,14,13) 107.142 -DE/DX = 0.0 ! ! A74 A(4,14,8) 52.6985 -DE/DX = 0.0 ! ! A75 A(4,14,9) 73.9658 -DE/DX = 0.0 ! ! A76 A(4,14,11) 45.6797 -DE/DX = 0.0 ! ! A77 A(4,14,13) 90.0914 -DE/DX = 0.0 ! ! A78 A(4,14,16) 80.9961 -DE/DX = 0.0 ! ! A79 A(4,14,21) 118.5782 -DE/DX = 0.0 ! ! A80 A(8,14,11) 47.8231 -DE/DX = 0.0 ! ! A81 A(8,14,13) 91.668 -DE/DX = 0.0 ! ! A82 A(8,14,16) 130.1411 -DE/DX = 0.0 ! ! A83 A(9,14,11) 54.7156 -DE/DX = 0.0 ! ! A84 A(9,14,13) 99.83 -DE/DX = 0.0 ! ! A85 A(9,14,16) 142.7114 -DE/DX = 0.0 ! ! A86 A(9,14,21) 54.6898 -DE/DX = 0.0 ! ! A87 A(11,14,13) 130.9704 -DE/DX = 0.0 ! ! A88 A(11,14,16) 88.0387 -DE/DX = 0.0 ! ! A89 A(11,14,21) 75.9393 -DE/DX = 0.0 ! ! A90 A(13,14,16) 107.4967 -DE/DX = 0.0 ! ! A91 A(13,14,21) 126.6719 -DE/DX = 0.0 ! ! A92 A(16,14,21) 120.0203 -DE/DX = 0.0 ! ! A93 A(2,15,17) 112.5487 -DE/DX = 0.0 ! ! A94 A(2,15,18) 104.2326 -DE/DX = 0.0 ! ! A95 A(13,15,17) 107.438 -DE/DX = 0.0 ! ! A96 A(13,15,18) 130.7726 -DE/DX = 0.0 ! ! A97 A(17,15,18) 121.7876 -DE/DX = 0.0 ! ! A98 A(3,16,17) 112.5487 -DE/DX = 0.0 ! ! A99 A(3,16,19) 104.2326 -DE/DX = 0.0 ! ! A100 A(14,16,17) 107.438 -DE/DX = 0.0 ! ! A101 A(14,16,19) 130.7726 -DE/DX = 0.0 ! ! A102 A(17,16,19) 121.7876 -DE/DX = 0.0 ! ! A103 A(15,17,16) 109.2846 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.3991 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.9699 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 89.7789 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) 67.3843 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) 159.1367 -DE/DX = 0.0 ! ! D6 D(22,1,2,12) 4.5056 -DE/DX = 0.0 ! ! D7 D(22,1,2,15) -75.6853 -DE/DX = 0.0 ! ! D8 D(22,1,2,20) -98.0799 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,14) -45.5498 -DE/DX = 0.0 ! ! D11 D(2,1,4,23) -165.5114 -DE/DX = 0.0 ! ! D12 D(13,1,4,3) 45.5498 -DE/DX = 0.0 ! ! D13 D(13,1,4,14) 0.0 -DE/DX = 0.0 ! ! D14 D(13,1,4,23) -119.9616 -DE/DX = 0.0 ! ! D15 D(22,1,4,3) 165.5114 -DE/DX = 0.0 ! ! D16 D(22,1,4,14) 119.9616 -DE/DX = 0.0 ! ! D17 D(22,1,4,23) 0.0 -DE/DX = 0.0 ! ! D18 D(4,1,13,5) -92.0275 -DE/DX = 0.0 ! ! D19 D(4,1,13,6) -100.2055 -DE/DX = 0.0 ! ! D20 D(4,1,13,12) -156.1906 -DE/DX = 0.0 ! ! D21 D(4,1,13,14) 0.0 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) 107.707 -DE/DX = 0.0 ! ! D23 D(4,1,13,20) -132.9188 -DE/DX = 0.0 ! ! D24 D(22,1,13,5) 144.5658 -DE/DX = 0.0 ! ! D25 D(22,1,13,6) 136.3878 -DE/DX = 0.0 ! ! D26 D(22,1,13,12) 80.4027 -DE/DX = 0.0 ! ! D27 D(22,1,13,14) -123.4067 -DE/DX = 0.0 ! ! D28 D(22,1,13,15) -15.6997 -DE/DX = 0.0 ! ! D29 D(22,1,13,20) 103.6745 -DE/DX = 0.0 ! ! D30 D(1,2,5,6) 158.6839 -DE/DX = 0.0 ! ! D31 D(1,2,5,7) -86.7037 -DE/DX = 0.0 ! ! D32 D(1,2,5,8) 33.509 -DE/DX = 0.0 ! ! D33 D(12,2,5,6) -46.107 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 68.5054 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -171.2819 -DE/DX = 0.0 ! ! D36 D(15,2,5,6) 58.4811 -DE/DX = 0.0 ! ! D37 D(15,2,5,7) 173.0935 -DE/DX = 0.0 ! ! D38 D(15,2,5,8) -66.6938 -DE/DX = 0.0 ! ! D39 D(1,2,15,17) -30.389 -DE/DX = 0.0 ! ! D40 D(1,2,15,18) 103.539 -DE/DX = 0.0 ! ! D41 D(5,2,15,17) 89.5717 -DE/DX = 0.0 ! ! D42 D(5,2,15,18) -136.5004 -DE/DX = 0.0 ! ! D43 D(12,2,15,17) -150.583 -DE/DX = 0.0 ! ! D44 D(12,2,15,18) -16.655 -DE/DX = 0.0 ! ! D45 D(20,2,15,17) 124.7223 -DE/DX = 0.0 ! ! D46 D(20,2,15,18) -101.3497 -DE/DX = 0.0 ! ! D47 D(8,3,4,1) 35.3991 -DE/DX = 0.0 ! ! D48 D(8,3,4,23) -159.1367 -DE/DX = 0.0 ! ! D49 D(11,3,4,1) -169.9699 -DE/DX = 0.0 ! ! D50 D(11,3,4,23) -4.5056 -DE/DX = 0.0 ! ! D51 D(16,3,4,1) -89.7789 -DE/DX = 0.0 ! ! D52 D(16,3,4,23) 75.6853 -DE/DX = 0.0 ! ! D53 D(21,3,4,1) -67.3843 -DE/DX = 0.0 ! ! D54 D(21,3,4,23) 98.0799 -DE/DX = 0.0 ! ! D55 D(4,3,8,5) -33.509 -DE/DX = 0.0 ! ! D56 D(4,3,8,9) -158.6839 -DE/DX = 0.0 ! ! D57 D(4,3,8,10) 86.7037 -DE/DX = 0.0 ! ! D58 D(11,3,8,5) 171.2819 -DE/DX = 0.0 ! ! D59 D(11,3,8,9) 46.107 -DE/DX = 0.0 ! ! D60 D(11,3,8,10) -68.5054 -DE/DX = 0.0 ! ! D61 D(16,3,8,5) 66.6938 -DE/DX = 0.0 ! ! D62 D(16,3,8,9) -58.4811 -DE/DX = 0.0 ! ! D63 D(16,3,8,10) -173.0935 -DE/DX = 0.0 ! ! D64 D(4,3,16,17) 30.389 -DE/DX = 0.0 ! ! D65 D(4,3,16,19) -103.539 -DE/DX = 0.0 ! ! D66 D(8,3,16,17) -89.5717 -DE/DX = 0.0 ! ! D67 D(8,3,16,19) 136.5004 -DE/DX = 0.0 ! ! D68 D(11,3,16,17) 150.583 -DE/DX = 0.0 ! ! D69 D(11,3,16,19) 16.655 -DE/DX = 0.0 ! ! D70 D(21,3,16,17) -124.7223 -DE/DX = 0.0 ! ! D71 D(21,3,16,19) 101.3497 -DE/DX = 0.0 ! ! D72 D(1,4,14,8) 92.0275 -DE/DX = 0.0 ! ! D73 D(1,4,14,9) 100.2055 -DE/DX = 0.0 ! ! D74 D(1,4,14,11) 156.1906 -DE/DX = 0.0 ! ! D75 D(1,4,14,13) 0.0 -DE/DX = 0.0 ! ! D76 D(1,4,14,16) -107.707 -DE/DX = 0.0 ! ! D77 D(1,4,14,21) 132.9188 -DE/DX = 0.0 ! ! D78 D(23,4,14,8) -144.5658 -DE/DX = 0.0 ! ! D79 D(23,4,14,9) -136.3878 -DE/DX = 0.0 ! ! D80 D(23,4,14,11) -80.4027 -DE/DX = 0.0 ! ! D81 D(23,4,14,13) 123.4067 -DE/DX = 0.0 ! ! D82 D(23,4,14,16) 15.6997 -DE/DX = 0.0 ! ! D83 D(23,4,14,21) -103.6745 -DE/DX = 0.0 ! ! D84 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D85 D(2,5,8,9) 124.8127 -DE/DX = 0.0 ! ! D86 D(2,5,8,10) -118.8772 -DE/DX = 0.0 ! ! D87 D(2,5,8,14) 48.657 -DE/DX = 0.0 ! ! D88 D(2,5,8,21) 66.5665 -DE/DX = 0.0 ! ! D89 D(6,5,8,3) -124.8127 -DE/DX = 0.0 ! ! D90 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D91 D(6,5,8,10) 116.3101 -DE/DX = 0.0 ! ! D92 D(6,5,8,14) -76.1557 -DE/DX = 0.0 ! ! D93 D(6,5,8,21) -58.2462 -DE/DX = 0.0 ! ! D94 D(7,5,8,3) 118.8772 -DE/DX = 0.0 ! ! D95 D(7,5,8,9) -116.3101 -DE/DX = 0.0 ! ! D96 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D97 D(7,5,8,14) 167.5343 -DE/DX = 0.0 ! ! D98 D(7,5,8,21) -174.5563 -DE/DX = 0.0 ! ! D99 D(13,5,8,3) -48.657 -DE/DX = 0.0 ! ! D100 D(13,5,8,9) 76.1557 -DE/DX = 0.0 ! ! D101 D(13,5,8,10) -167.5343 -DE/DX = 0.0 ! ! D102 D(13,5,8,14) 0.0 -DE/DX = 0.0 ! ! D103 D(13,5,8,21) 17.9095 -DE/DX = 0.0 ! ! D104 D(20,5,8,3) -66.5665 -DE/DX = 0.0 ! ! D105 D(20,5,8,9) 58.2462 -DE/DX = 0.0 ! ! D106 D(20,5,8,10) 174.5563 -DE/DX = 0.0 ! ! D107 D(20,5,8,14) -17.9095 -DE/DX = 0.0 ! ! D108 D(20,5,8,21) 0.0 -DE/DX = 0.0 ! ! D109 D(7,5,13,1) -57.2959 -DE/DX = 0.0 ! ! D110 D(7,5,13,12) 3.0363 -DE/DX = 0.0 ! ! D111 D(7,5,13,14) -146.1397 -DE/DX = 0.0 ! ! D112 D(7,5,13,15) -31.4307 -DE/DX = 0.0 ! ! D113 D(8,5,13,1) 88.8437 -DE/DX = 0.0 ! ! D114 D(8,5,13,12) 149.176 -DE/DX = 0.0 ! ! D115 D(8,5,13,14) 0.0 -DE/DX = 0.0 ! ! D116 D(8,5,13,15) 114.709 -DE/DX = 0.0 ! ! D117 D(13,5,20,2) 55.6363 -DE/DX = 0.0 ! ! D118 D(5,8,14,4) -88.8437 -DE/DX = 0.0 ! ! D119 D(5,8,14,11) -149.176 -DE/DX = 0.0 ! ! D120 D(5,8,14,13) 0.0 -DE/DX = 0.0 ! ! D121 D(5,8,14,16) -114.709 -DE/DX = 0.0 ! ! D122 D(10,8,14,4) 57.2959 -DE/DX = 0.0 ! ! D123 D(10,8,14,11) -3.0363 -DE/DX = 0.0 ! ! D124 D(10,8,14,13) 146.1397 -DE/DX = 0.0 ! ! D125 D(10,8,14,16) 31.4307 -DE/DX = 0.0 ! ! D126 D(14,8,21,3) -55.6363 -DE/DX = 0.0 ! ! D127 D(1,13,14,3) -23.7442 -DE/DX = 0.0 ! ! D128 D(1,13,14,4) 0.0 -DE/DX = 0.0 ! ! D129 D(1,13,14,8) -52.6833 -DE/DX = 0.0 ! ! D130 D(1,13,14,9) -73.7367 -DE/DX = 0.0 ! ! D131 D(1,13,14,11) -22.4899 -DE/DX = 0.0 ! ! D132 D(1,13,14,16) 80.5846 -DE/DX = 0.0 ! ! D133 D(1,13,14,21) -126.6977 -DE/DX = 0.0 ! ! D134 D(2,13,14,3) 0.0 -DE/DX = 0.0 ! ! D135 D(2,13,14,4) 23.7442 -DE/DX = 0.0 ! ! D136 D(2,13,14,8) -28.9391 -DE/DX = 0.0 ! ! D137 D(2,13,14,9) -49.9925 -DE/DX = 0.0 ! ! D138 D(2,13,14,11) 1.2543 -DE/DX = 0.0 ! ! D139 D(2,13,14,16) 104.3289 -DE/DX = 0.0 ! ! D140 D(2,13,14,21) -102.9535 -DE/DX = 0.0 ! ! D141 D(5,13,14,3) 28.9391 -DE/DX = 0.0 ! ! D142 D(5,13,14,4) 52.6833 -DE/DX = 0.0 ! ! D143 D(5,13,14,8) 0.0 -DE/DX = 0.0 ! ! D144 D(5,13,14,9) -21.0534 -DE/DX = 0.0 ! ! D145 D(5,13,14,11) 30.1934 -DE/DX = 0.0 ! ! D146 D(5,13,14,16) 133.2679 -DE/DX = 0.0 ! ! D147 D(5,13,14,21) -74.0144 -DE/DX = 0.0 ! ! D148 D(6,13,14,3) 49.9925 -DE/DX = 0.0 ! ! D149 D(6,13,14,4) 73.7367 -DE/DX = 0.0 ! ! D150 D(6,13,14,8) 21.0534 -DE/DX = 0.0 ! ! D151 D(6,13,14,9) 0.0 -DE/DX = 0.0 ! ! D152 D(6,13,14,11) 51.2468 -DE/DX = 0.0 ! ! D153 D(6,13,14,16) 154.3214 -DE/DX = 0.0 ! ! D154 D(6,13,14,21) -52.961 -DE/DX = 0.0 ! ! D155 D(12,13,14,3) -1.2543 -DE/DX = 0.0 ! ! D156 D(12,13,14,4) 22.4899 -DE/DX = 0.0 ! ! D157 D(12,13,14,8) -30.1934 -DE/DX = 0.0 ! ! D158 D(12,13,14,9) -51.2468 -DE/DX = 0.0 ! ! D159 D(12,13,14,11) 0.0 -DE/DX = 0.0 ! ! D160 D(12,13,14,16) 103.0746 -DE/DX = 0.0 ! ! D161 D(12,13,14,21) -104.2078 -DE/DX = 0.0 ! ! D162 D(15,13,14,3) -104.3289 -DE/DX = 0.0 ! ! D163 D(15,13,14,4) -80.5846 -DE/DX = 0.0 ! ! D164 D(15,13,14,8) -133.2679 -DE/DX = 0.0 ! ! D165 D(15,13,14,9) -154.3214 -DE/DX = 0.0 ! ! D166 D(15,13,14,11) -103.0746 -DE/DX = 0.0 ! ! D167 D(15,13,14,16) 0.0 -DE/DX = 0.0 ! ! D168 D(15,13,14,21) 152.7176 -DE/DX = 0.0 ! ! D169 D(20,13,14,3) 102.9535 -DE/DX = 0.0 ! ! D170 D(20,13,14,4) 126.6977 -DE/DX = 0.0 ! ! D171 D(20,13,14,8) 74.0144 -DE/DX = 0.0 ! ! D172 D(20,13,14,9) 52.961 -DE/DX = 0.0 ! ! D173 D(20,13,14,11) 104.2078 -DE/DX = 0.0 ! ! D174 D(20,13,14,16) -152.7176 -DE/DX = 0.0 ! ! D175 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D176 D(1,13,15,17) -81.6937 -DE/DX = 0.0 ! ! D177 D(1,13,15,18) 97.8134 -DE/DX = 0.0 ! ! D178 D(5,13,15,17) -102.2638 -DE/DX = 0.0 ! ! D179 D(5,13,15,18) 77.2433 -DE/DX = 0.0 ! ! D180 D(6,13,15,17) -129.6501 -DE/DX = 0.0 ! ! D181 D(6,13,15,18) 49.8571 -DE/DX = 0.0 ! ! D182 D(12,13,15,17) -127.0759 -DE/DX = 0.0 ! ! D183 D(12,13,15,18) 52.4312 -DE/DX = 0.0 ! ! D184 D(14,13,15,17) 5.5403 -DE/DX = 0.0 ! ! D185 D(14,13,15,18) -174.9526 -DE/DX = 0.0 ! ! D186 D(20,13,15,17) 160.4142 -DE/DX = 0.0 ! ! D187 D(20,13,15,18) -20.0786 -DE/DX = 0.0 ! ! D188 D(4,14,16,17) 81.6937 -DE/DX = 0.0 ! ! D189 D(4,14,16,19) -97.8134 -DE/DX = 0.0 ! ! D190 D(8,14,16,17) 102.2638 -DE/DX = 0.0 ! ! D191 D(8,14,16,19) -77.2433 -DE/DX = 0.0 ! ! D192 D(9,14,16,17) 129.6501 -DE/DX = 0.0 ! ! D193 D(9,14,16,19) -49.8571 -DE/DX = 0.0 ! ! D194 D(11,14,16,17) 127.0759 -DE/DX = 0.0 ! ! D195 D(11,14,16,19) -52.4312 -DE/DX = 0.0 ! ! D196 D(13,14,16,17) -5.5403 -DE/DX = 0.0 ! ! D197 D(13,14,16,19) 174.9526 -DE/DX = 0.0 ! ! D198 D(21,14,16,17) -160.4142 -DE/DX = 0.0 ! ! D199 D(21,14,16,19) 20.0786 -DE/DX = 0.0 ! ! D200 D(2,15,17,16) -63.9313 -DE/DX = 0.0 ! ! D201 D(13,15,17,16) -9.1557 -DE/DX = 0.0 ! ! D202 D(18,15,17,16) 171.2834 -DE/DX = 0.0 ! ! D203 D(3,16,17,15) 63.9313 -DE/DX = 0.0 ! ! D204 D(14,16,17,15) 9.1557 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 22 minutes 19.7 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:55:42 2012.