Entering Gaussian System, Link 0=g09 Input=Exo_TS_6311_full.com Output=Exo_TS_6311_full.log Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Scratch/Gau-41385.inp" -scrdir="/Users/tam10/Scratch/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 41386. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Sep-2016 ****************************************** %mem=3800MB %nproc=4 Will use up to 4 processors via shared memory. %oldchk=/Users/tam10/Documents/CompLab/MA_BQN/Exo_TS_6311.chk %chk=/Users/tam10/Documents/CompLab/MA_BQN/Exo_TS_6311_full.chk Copying data from "/Users/tam10/Documents/CompLab/MA_BQN/Exo_TS_6311.chk" to current chk file "/Users/tam10/Documents/Co mpLab/MA_BQN/Exo_TS_6311_full.chk". ------------------------------------------------------------------- # freq b3lyp/6-311g(2d,p) pop=full gfprint guess=read geom=allcheck ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=102,11=2,14=-4,16=1,24=100,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/Users/tam10/Documents/CompLab/MA_BQN/Exo_TS_6311_full.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4931726679,-1.1511294909,0.5284857421 C,0,-2.5869672232,-0.695450244,-0.2250152324 C,0,-2.5869790463,0.695406093,-0.2250108232 C,0,-1.493192656,1.151099493,0.5284933182 H,0,-3.2373434463,-1.3239415135,-0.818236951 H,0,-1.307974738,2.1881825619,0.7721560891 H,0,-1.3079370127,-2.1882108204,0.7721422706 H,0,-3.2373660271,1.3238900802,-0.8182284869 C,0,0.0867257275,-0.7047232983,-0.9343125567 H,0,-0.3969680416,-1.245906386,-1.7350691427 C,0,0.0867126753,0.7047278803,-0.9343112599 H,0,-0.3969935656,1.2459045062,-1.7350645866 C,0,1.2036194496,-1.453937044,-0.3178161158 C,0,1.2035935891,1.453961599,-0.3178164484 O,0,1.3156107475,2.6653594489,-0.4180915695 O,0,1.315657559,-2.665333095,-0.4180896087 C,0,-1.0734721133,-0.0000142091,1.4029291867 C,0,2.2257151102,0.6680922819,0.4247880277 H,0,2.9831098904,1.2527636148,0.935217865 C,0,2.2257267638,-0.6680492376,0.424788437 H,0,2.9831316959,-1.2527071107,0.9352186341 H,0,-1.7167606373,-0.0000218792,2.2944513699 H,0,-0.0413678432,-0.0000072003,1.7401712114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0813 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1989 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5168 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.8426 calculate D2E/DX2 analytically ! ! R6 R(1,17) 1.5053 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3909 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0816 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.7662 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.7165 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4042 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(3,11) 2.7662 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.7165 calculate D2E/DX2 analytically ! ! R15 R(4,6) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.1989 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.5168 calculate D2E/DX2 analytically ! ! R18 R(4,14) 2.8426 calculate D2E/DX2 analytically ! ! R19 R(4,17) 1.5053 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.6567 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.8346 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.9202 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.6567 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.8346 calculate D2E/DX2 analytically ! ! R25 R(7,16) 2.9202 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0808 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.4095 calculate D2E/DX2 analytically ! ! R28 R(9,13) 1.4795 calculate D2E/DX2 analytically ! ! R29 R(9,17) 2.7028 calculate D2E/DX2 analytically ! ! R30 R(9,23) 2.7687 calculate D2E/DX2 analytically ! ! R31 R(11,12) 1.0808 calculate D2E/DX2 analytically ! ! R32 R(11,14) 1.4795 calculate D2E/DX2 analytically ! ! R33 R(11,17) 2.7028 calculate D2E/DX2 analytically ! ! R34 R(11,23) 2.7687 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.2207 calculate D2E/DX2 analytically ! ! R36 R(13,20) 1.4879 calculate D2E/DX2 analytically ! ! R37 R(13,23) 2.8106 calculate D2E/DX2 analytically ! ! R38 R(14,15) 1.2207 calculate D2E/DX2 analytically ! ! R39 R(14,18) 1.4879 calculate D2E/DX2 analytically ! ! R40 R(14,23) 2.8106 calculate D2E/DX2 analytically ! ! R41 R(17,22) 1.0994 calculate D2E/DX2 analytically ! ! R42 R(17,23) 1.0858 calculate D2E/DX2 analytically ! ! R43 R(18,19) 1.0844 calculate D2E/DX2 analytically ! ! R44 R(18,20) 1.3361 calculate D2E/DX2 analytically ! ! R45 R(18,23) 2.7049 calculate D2E/DX2 analytically ! ! R46 R(20,21) 1.0844 calculate D2E/DX2 analytically ! ! R47 R(20,23) 2.7049 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 124.4435 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 127.8639 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 106.3048 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 95.2747 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 123.6954 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 46.7662 calculate D2E/DX2 analytically ! ! A7 A(10,1,17) 115.4561 calculate D2E/DX2 analytically ! ! A8 A(13,1,17) 89.4211 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 108.9362 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 125.0379 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 125.5252 calculate D2E/DX2 analytically ! ! A12 A(3,2,9) 90.1926 calculate D2E/DX2 analytically ! ! A13 A(3,2,10) 101.6916 calculate D2E/DX2 analytically ! ! A14 A(5,2,9) 116.0152 calculate D2E/DX2 analytically ! ! A15 A(5,2,10) 93.5624 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 108.9362 calculate D2E/DX2 analytically ! ! A17 A(2,3,8) 125.5252 calculate D2E/DX2 analytically ! ! A18 A(2,3,11) 90.1926 calculate D2E/DX2 analytically ! ! A19 A(2,3,12) 101.6915 calculate D2E/DX2 analytically ! ! A20 A(4,3,8) 125.0379 calculate D2E/DX2 analytically ! ! A21 A(8,3,11) 116.0152 calculate D2E/DX2 analytically ! ! A22 A(8,3,12) 93.5624 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 124.4435 calculate D2E/DX2 analytically ! ! A24 A(3,4,14) 127.8638 calculate D2E/DX2 analytically ! ! A25 A(3,4,17) 106.3048 calculate D2E/DX2 analytically ! ! A26 A(6,4,12) 95.2748 calculate D2E/DX2 analytically ! ! A27 A(6,4,17) 123.6955 calculate D2E/DX2 analytically ! ! A28 A(12,4,14) 46.7662 calculate D2E/DX2 analytically ! ! A29 A(12,4,17) 115.4561 calculate D2E/DX2 analytically ! ! A30 A(14,4,17) 89.4212 calculate D2E/DX2 analytically ! ! A31 A(4,6,15) 102.6367 calculate D2E/DX2 analytically ! ! A32 A(11,6,15) 50.0424 calculate D2E/DX2 analytically ! ! A33 A(1,7,16) 102.6368 calculate D2E/DX2 analytically ! ! A34 A(9,7,16) 50.0425 calculate D2E/DX2 analytically ! ! A35 A(1,9,11) 101.7128 calculate D2E/DX2 analytically ! ! A36 A(1,9,23) 51.3791 calculate D2E/DX2 analytically ! ! A37 A(2,9,7) 47.9138 calculate D2E/DX2 analytically ! ! A38 A(2,9,11) 89.8074 calculate D2E/DX2 analytically ! ! A39 A(2,9,13) 128.6478 calculate D2E/DX2 analytically ! ! A40 A(2,9,17) 50.3941 calculate D2E/DX2 analytically ! ! A41 A(2,9,23) 72.9469 calculate D2E/DX2 analytically ! ! A42 A(7,9,10) 87.785 calculate D2E/DX2 analytically ! ! A43 A(7,9,11) 123.9452 calculate D2E/DX2 analytically ! ! A44 A(7,9,17) 50.5653 calculate D2E/DX2 analytically ! ! A45 A(7,9,23) 59.8262 calculate D2E/DX2 analytically ! ! A46 A(10,9,11) 120.0488 calculate D2E/DX2 analytically ! ! A47 A(10,9,13) 113.143 calculate D2E/DX2 analytically ! ! A48 A(10,9,17) 125.3903 calculate D2E/DX2 analytically ! ! A49 A(10,9,23) 145.33 calculate D2E/DX2 analytically ! ! A50 A(11,9,13) 120.4252 calculate D2E/DX2 analytically ! ! A51 A(13,9,17) 95.4946 calculate D2E/DX2 analytically ! ! A52 A(3,11,6) 47.9138 calculate D2E/DX2 analytically ! ! A53 A(3,11,9) 89.8074 calculate D2E/DX2 analytically ! ! A54 A(3,11,14) 128.6478 calculate D2E/DX2 analytically ! ! A55 A(3,11,17) 50.3941 calculate D2E/DX2 analytically ! ! A56 A(3,11,23) 72.9468 calculate D2E/DX2 analytically ! ! A57 A(4,11,9) 101.7128 calculate D2E/DX2 analytically ! ! A58 A(4,11,23) 51.379 calculate D2E/DX2 analytically ! ! A59 A(6,11,9) 123.945 calculate D2E/DX2 analytically ! ! A60 A(6,11,12) 87.785 calculate D2E/DX2 analytically ! ! A61 A(6,11,17) 50.5653 calculate D2E/DX2 analytically ! ! A62 A(6,11,23) 59.8261 calculate D2E/DX2 analytically ! ! A63 A(9,11,12) 120.0489 calculate D2E/DX2 analytically ! ! A64 A(9,11,14) 120.4252 calculate D2E/DX2 analytically ! ! A65 A(12,11,14) 113.143 calculate D2E/DX2 analytically ! ! A66 A(12,11,17) 125.3902 calculate D2E/DX2 analytically ! ! A67 A(12,11,23) 145.3299 calculate D2E/DX2 analytically ! ! A68 A(14,11,17) 95.4948 calculate D2E/DX2 analytically ! ! A69 A(1,13,16) 102.5471 calculate D2E/DX2 analytically ! ! A70 A(1,13,20) 116.542 calculate D2E/DX2 analytically ! ! A71 A(1,13,23) 46.1045 calculate D2E/DX2 analytically ! ! A72 A(7,13,20) 123.6124 calculate D2E/DX2 analytically ! ! A73 A(7,13,23) 57.3139 calculate D2E/DX2 analytically ! ! A74 A(9,13,16) 122.521 calculate D2E/DX2 analytically ! ! A75 A(9,13,20) 117.3289 calculate D2E/DX2 analytically ! ! A76 A(16,13,20) 120.1403 calculate D2E/DX2 analytically ! ! A77 A(16,13,23) 127.8922 calculate D2E/DX2 analytically ! ! A78 A(4,14,15) 102.5472 calculate D2E/DX2 analytically ! ! A79 A(4,14,18) 116.5418 calculate D2E/DX2 analytically ! ! A80 A(4,14,23) 46.1044 calculate D2E/DX2 analytically ! ! A81 A(6,14,18) 123.6121 calculate D2E/DX2 analytically ! ! A82 A(6,14,23) 57.3138 calculate D2E/DX2 analytically ! ! A83 A(11,14,15) 122.521 calculate D2E/DX2 analytically ! ! A84 A(11,14,18) 117.3289 calculate D2E/DX2 analytically ! ! A85 A(15,14,18) 120.1403 calculate D2E/DX2 analytically ! ! A86 A(15,14,23) 127.8926 calculate D2E/DX2 analytically ! ! A87 A(1,17,4) 99.7638 calculate D2E/DX2 analytically ! ! A88 A(1,17,11) 79.4401 calculate D2E/DX2 analytically ! ! A89 A(1,17,22) 107.9347 calculate D2E/DX2 analytically ! ! A90 A(1,17,23) 116.453 calculate D2E/DX2 analytically ! ! A91 A(4,17,9) 79.4402 calculate D2E/DX2 analytically ! ! A92 A(4,17,22) 107.9346 calculate D2E/DX2 analytically ! ! A93 A(4,17,23) 116.453 calculate D2E/DX2 analytically ! ! A94 A(9,17,22) 162.2528 calculate D2E/DX2 analytically ! ! A95 A(11,17,22) 162.2528 calculate D2E/DX2 analytically ! ! A96 A(22,17,23) 107.7179 calculate D2E/DX2 analytically ! ! A97 A(14,18,19) 115.4638 calculate D2E/DX2 analytically ! ! A98 A(14,18,20) 121.883 calculate D2E/DX2 analytically ! ! A99 A(19,18,20) 122.6248 calculate D2E/DX2 analytically ! ! A100 A(19,18,23) 119.3177 calculate D2E/DX2 analytically ! ! A101 A(13,20,18) 121.883 calculate D2E/DX2 analytically ! ! A102 A(13,20,21) 115.4638 calculate D2E/DX2 analytically ! ! A103 A(18,20,21) 122.6248 calculate D2E/DX2 analytically ! ! A104 A(21,20,23) 119.3175 calculate D2E/DX2 analytically ! ! A105 A(9,23,14) 53.4069 calculate D2E/DX2 analytically ! ! A106 A(9,23,18) 63.5345 calculate D2E/DX2 analytically ! ! A107 A(9,23,20) 55.1528 calculate D2E/DX2 analytically ! ! A108 A(11,23,13) 53.407 calculate D2E/DX2 analytically ! ! A109 A(11,23,18) 55.1527 calculate D2E/DX2 analytically ! ! A110 A(11,23,20) 63.5346 calculate D2E/DX2 analytically ! ! A111 A(13,23,14) 62.3049 calculate D2E/DX2 analytically ! ! A112 A(13,23,17) 101.1648 calculate D2E/DX2 analytically ! ! A113 A(13,23,18) 53.1596 calculate D2E/DX2 analytically ! ! A114 A(14,23,17) 101.1646 calculate D2E/DX2 analytically ! ! A115 A(14,23,20) 53.1595 calculate D2E/DX2 analytically ! ! A116 A(17,23,18) 130.2152 calculate D2E/DX2 analytically ! ! A117 A(17,23,20) 130.2153 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 173.8473 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -13.9113 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -82.8727 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,5) 89.3687 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 19.489 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -168.2695 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) 120.6637 calculate D2E/DX2 analytically ! ! D8 D(10,1,7,16) 36.1927 calculate D2E/DX2 analytically ! ! D9 D(17,1,7,16) -89.2837 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,16) -106.2866 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,20) 120.3856 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,23) 122.488 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,16) -89.805 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,20) 136.8672 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,23) 138.9696 calculate D2E/DX2 analytically ! ! D16 D(17,1,13,16) 143.3621 calculate D2E/DX2 analytically ! ! D17 D(17,1,13,20) 10.0342 calculate D2E/DX2 analytically ! ! D18 D(17,1,13,23) 12.1367 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,4) -29.3234 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,11) -80.0628 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,22) 83.2652 calculate D2E/DX2 analytically ! ! D22 D(2,1,17,23) -155.5152 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,4) 176.0768 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,11) 125.3374 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,22) -71.3346 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,23) 49.885 calculate D2E/DX2 analytically ! ! D27 D(10,1,17,4) 59.986 calculate D2E/DX2 analytically ! ! D28 D(10,1,17,11) 9.2466 calculate D2E/DX2 analytically ! ! D29 D(10,1,17,22) 172.5745 calculate D2E/DX2 analytically ! ! D30 D(10,1,17,23) -66.2059 calculate D2E/DX2 analytically ! ! D31 D(13,1,17,4) 100.2143 calculate D2E/DX2 analytically ! ! D32 D(13,1,17,11) 49.4749 calculate D2E/DX2 analytically ! ! D33 D(13,1,17,22) -147.1972 calculate D2E/DX2 analytically ! ! D34 D(13,1,17,23) -25.9776 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,8) 172.1943 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,11) 49.4203 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,12) 69.1499 calculate D2E/DX2 analytically ! ! D39 D(5,2,3,4) -172.1944 calculate D2E/DX2 analytically ! ! D40 D(5,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D41 D(5,2,3,11) -122.774 calculate D2E/DX2 analytically ! ! D42 D(5,2,3,12) -103.0445 calculate D2E/DX2 analytically ! ! D43 D(9,2,3,4) -49.4202 calculate D2E/DX2 analytically ! ! D44 D(9,2,3,8) 122.7741 calculate D2E/DX2 analytically ! ! D45 D(9,2,3,11) 0.0001 calculate D2E/DX2 analytically ! ! D46 D(9,2,3,12) 19.7297 calculate D2E/DX2 analytically ! ! D47 D(10,2,3,4) -69.1498 calculate D2E/DX2 analytically ! ! D48 D(10,2,3,8) 103.0446 calculate D2E/DX2 analytically ! ! D49 D(10,2,3,11) -19.7295 calculate D2E/DX2 analytically ! ! D50 D(10,2,3,12) 0.0001 calculate D2E/DX2 analytically ! ! D51 D(3,2,9,7) 139.0655 calculate D2E/DX2 analytically ! ! D52 D(3,2,9,11) -0.0001 calculate D2E/DX2 analytically ! ! D53 D(3,2,9,13) 130.2204 calculate D2E/DX2 analytically ! ! D54 D(3,2,9,17) 70.3885 calculate D2E/DX2 analytically ! ! D55 D(3,2,9,23) 74.6208 calculate D2E/DX2 analytically ! ! D56 D(5,2,9,7) -90.5272 calculate D2E/DX2 analytically ! ! D57 D(5,2,9,11) 130.4072 calculate D2E/DX2 analytically ! ! D58 D(5,2,9,13) -99.3723 calculate D2E/DX2 analytically ! ! D59 D(5,2,9,17) -159.2041 calculate D2E/DX2 analytically ! ! D60 D(5,2,9,23) -154.9718 calculate D2E/DX2 analytically ! ! D61 D(9,2,10,1) 44.8088 calculate D2E/DX2 analytically ! ! D62 D(2,3,4,6) -173.8473 calculate D2E/DX2 analytically ! ! D63 D(2,3,4,14) 82.8729 calculate D2E/DX2 analytically ! ! D64 D(2,3,4,17) -19.489 calculate D2E/DX2 analytically ! ! D65 D(8,3,4,6) 13.9112 calculate D2E/DX2 analytically ! ! D66 D(8,3,4,14) -89.3686 calculate D2E/DX2 analytically ! ! D67 D(8,3,4,17) 168.2695 calculate D2E/DX2 analytically ! ! D68 D(2,3,11,6) -139.0655 calculate D2E/DX2 analytically ! ! D69 D(2,3,11,9) -0.0001 calculate D2E/DX2 analytically ! ! D70 D(2,3,11,14) -130.2207 calculate D2E/DX2 analytically ! ! D71 D(2,3,11,17) -70.3885 calculate D2E/DX2 analytically ! ! D72 D(2,3,11,23) -74.6208 calculate D2E/DX2 analytically ! ! D73 D(8,3,11,6) 90.5272 calculate D2E/DX2 analytically ! ! D74 D(8,3,11,9) -130.4075 calculate D2E/DX2 analytically ! ! D75 D(8,3,11,14) 99.3719 calculate D2E/DX2 analytically ! ! D76 D(8,3,11,17) 159.2041 calculate D2E/DX2 analytically ! ! D77 D(8,3,11,23) 154.9718 calculate D2E/DX2 analytically ! ! D78 D(3,4,6,15) -120.6634 calculate D2E/DX2 analytically ! ! D79 D(12,4,6,15) -36.1924 calculate D2E/DX2 analytically ! ! D80 D(17,4,6,15) 89.284 calculate D2E/DX2 analytically ! ! D81 D(11,4,12,3) 126.9522 calculate D2E/DX2 analytically ! ! D82 D(3,4,14,15) 106.2861 calculate D2E/DX2 analytically ! ! D83 D(3,4,14,18) -120.386 calculate D2E/DX2 analytically ! ! D84 D(3,4,14,23) -122.4881 calculate D2E/DX2 analytically ! ! D85 D(12,4,14,15) 89.8048 calculate D2E/DX2 analytically ! ! D86 D(12,4,14,18) -136.8673 calculate D2E/DX2 analytically ! ! D87 D(12,4,14,23) -138.9694 calculate D2E/DX2 analytically ! ! D88 D(17,4,14,15) -143.3625 calculate D2E/DX2 analytically ! ! D89 D(17,4,14,18) -10.0346 calculate D2E/DX2 analytically ! ! D90 D(17,4,14,23) -12.1367 calculate D2E/DX2 analytically ! ! D91 D(3,4,17,1) 29.3234 calculate D2E/DX2 analytically ! ! D92 D(3,4,17,9) 80.0628 calculate D2E/DX2 analytically ! ! D93 D(3,4,17,22) -83.2652 calculate D2E/DX2 analytically ! ! D94 D(3,4,17,23) 155.5152 calculate D2E/DX2 analytically ! ! D95 D(6,4,17,1) -176.0768 calculate D2E/DX2 analytically ! ! D96 D(6,4,17,9) -125.3374 calculate D2E/DX2 analytically ! ! D97 D(6,4,17,22) 71.3346 calculate D2E/DX2 analytically ! ! D98 D(6,4,17,23) -49.885 calculate D2E/DX2 analytically ! ! D99 D(12,4,17,1) -59.9858 calculate D2E/DX2 analytically ! ! D100 D(12,4,17,9) -9.2464 calculate D2E/DX2 analytically ! ! D101 D(12,4,17,22) -172.5744 calculate D2E/DX2 analytically ! ! D102 D(12,4,17,23) 66.206 calculate D2E/DX2 analytically ! ! D103 D(14,4,17,1) -100.2142 calculate D2E/DX2 analytically ! ! D104 D(14,4,17,9) -49.4747 calculate D2E/DX2 analytically ! ! D105 D(14,4,17,22) 147.1972 calculate D2E/DX2 analytically ! ! D106 D(14,4,17,23) 25.9776 calculate D2E/DX2 analytically ! ! D107 D(15,6,11,3) -162.6565 calculate D2E/DX2 analytically ! ! D108 D(15,6,11,9) 145.177 calculate D2E/DX2 analytically ! ! D109 D(15,6,11,12) -89.5112 calculate D2E/DX2 analytically ! ! D110 D(15,6,11,17) 129.0249 calculate D2E/DX2 analytically ! ! D111 D(15,6,11,23) 103.4446 calculate D2E/DX2 analytically ! ! D112 D(16,7,9,2) 162.6569 calculate D2E/DX2 analytically ! ! D113 D(16,7,9,10) 89.5113 calculate D2E/DX2 analytically ! ! D114 D(16,7,9,11) -145.1769 calculate D2E/DX2 analytically ! ! D115 D(16,7,9,17) -129.0246 calculate D2E/DX2 analytically ! ! D116 D(16,7,9,23) -103.4442 calculate D2E/DX2 analytically ! ! D117 D(1,9,11,3) -27.9383 calculate D2E/DX2 analytically ! ! D118 D(1,9,11,4) 0.0001 calculate D2E/DX2 analytically ! ! D119 D(1,9,11,6) 7.9453 calculate D2E/DX2 analytically ! ! D120 D(1,9,11,12) -101.6616 calculate D2E/DX2 analytically ! ! D121 D(1,9,11,14) 108.3064 calculate D2E/DX2 analytically ! ! D122 D(2,9,11,3) 0.0001 calculate D2E/DX2 analytically ! ! D123 D(2,9,11,4) 27.9385 calculate D2E/DX2 analytically ! ! D124 D(2,9,11,6) 35.8837 calculate D2E/DX2 analytically ! ! D125 D(2,9,11,12) -73.7232 calculate D2E/DX2 analytically ! ! D126 D(2,9,11,14) 136.2448 calculate D2E/DX2 analytically ! ! D127 D(7,9,11,3) -35.8834 calculate D2E/DX2 analytically ! ! D128 D(7,9,11,4) -7.945 calculate D2E/DX2 analytically ! ! D129 D(7,9,11,6) 0.0002 calculate D2E/DX2 analytically ! ! D130 D(7,9,11,12) -109.6067 calculate D2E/DX2 analytically ! ! D131 D(7,9,11,14) 100.3613 calculate D2E/DX2 analytically ! ! D132 D(10,9,11,3) 73.7235 calculate D2E/DX2 analytically ! ! D133 D(10,9,11,4) 101.6619 calculate D2E/DX2 analytically ! ! D134 D(10,9,11,6) 109.6071 calculate D2E/DX2 analytically ! ! D135 D(10,9,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D136 D(10,9,11,14) -150.0318 calculate D2E/DX2 analytically ! ! D137 D(13,9,11,3) -136.2446 calculate D2E/DX2 analytically ! ! D138 D(13,9,11,4) -108.3062 calculate D2E/DX2 analytically ! ! D139 D(13,9,11,6) -100.361 calculate D2E/DX2 analytically ! ! D140 D(13,9,11,12) 150.0321 calculate D2E/DX2 analytically ! ! D141 D(13,9,11,14) 0.0001 calculate D2E/DX2 analytically ! ! D142 D(2,9,13,16) 70.2389 calculate D2E/DX2 analytically ! ! D143 D(2,9,13,20) -110.9 calculate D2E/DX2 analytically ! ! D144 D(10,9,13,16) -20.1232 calculate D2E/DX2 analytically ! ! D145 D(10,9,13,20) 158.738 calculate D2E/DX2 analytically ! ! D146 D(11,9,13,16) -172.0744 calculate D2E/DX2 analytically ! ! D147 D(11,9,13,20) 6.7867 calculate D2E/DX2 analytically ! ! D148 D(17,9,13,16) 112.2418 calculate D2E/DX2 analytically ! ! D149 D(17,9,13,20) -68.897 calculate D2E/DX2 analytically ! ! D150 D(2,9,17,4) -71.5303 calculate D2E/DX2 analytically ! ! D151 D(2,9,17,22) 44.9024 calculate D2E/DX2 analytically ! ! D152 D(7,9,17,4) -135.0524 calculate D2E/DX2 analytically ! ! D153 D(7,9,17,22) -18.6197 calculate D2E/DX2 analytically ! ! D154 D(10,9,17,4) -85.2662 calculate D2E/DX2 analytically ! ! D155 D(10,9,17,22) 31.1665 calculate D2E/DX2 analytically ! ! D156 D(13,9,17,4) 151.1833 calculate D2E/DX2 analytically ! ! D157 D(13,9,17,22) -92.3841 calculate D2E/DX2 analytically ! ! D158 D(1,9,23,14) -149.1109 calculate D2E/DX2 analytically ! ! D159 D(1,9,23,18) 175.9863 calculate D2E/DX2 analytically ! ! D160 D(1,9,23,20) 144.0318 calculate D2E/DX2 analytically ! ! D161 D(2,9,23,14) -124.916 calculate D2E/DX2 analytically ! ! D162 D(2,9,23,18) -159.8188 calculate D2E/DX2 analytically ! ! D163 D(2,9,23,20) 168.2267 calculate D2E/DX2 analytically ! ! D164 D(7,9,23,14) -175.6731 calculate D2E/DX2 analytically ! ! D165 D(7,9,23,18) 149.4242 calculate D2E/DX2 analytically ! ! D166 D(7,9,23,20) 117.4696 calculate D2E/DX2 analytically ! ! D167 D(10,9,23,14) -152.4804 calculate D2E/DX2 analytically ! ! D168 D(10,9,23,18) 172.6168 calculate D2E/DX2 analytically ! ! D169 D(10,9,23,20) 140.6623 calculate D2E/DX2 analytically ! ! D170 D(3,11,14,15) -70.239 calculate D2E/DX2 analytically ! ! D171 D(3,11,14,18) 110.8999 calculate D2E/DX2 analytically ! ! D172 D(9,11,14,15) 172.0742 calculate D2E/DX2 analytically ! ! D173 D(9,11,14,18) -6.7869 calculate D2E/DX2 analytically ! ! D174 D(12,11,14,15) 20.1229 calculate D2E/DX2 analytically ! ! D175 D(12,11,14,18) -158.7383 calculate D2E/DX2 analytically ! ! D176 D(17,11,14,15) -112.2421 calculate D2E/DX2 analytically ! ! D177 D(17,11,14,18) 68.8968 calculate D2E/DX2 analytically ! ! D178 D(3,11,17,1) 71.5303 calculate D2E/DX2 analytically ! ! D179 D(3,11,17,22) -44.9022 calculate D2E/DX2 analytically ! ! D180 D(6,11,17,1) 135.0524 calculate D2E/DX2 analytically ! ! D181 D(6,11,17,22) 18.6198 calculate D2E/DX2 analytically ! ! D182 D(12,11,17,1) 85.266 calculate D2E/DX2 analytically ! ! D183 D(12,11,17,22) -31.1666 calculate D2E/DX2 analytically ! ! D184 D(14,11,17,1) -151.1834 calculate D2E/DX2 analytically ! ! D185 D(14,11,17,22) 92.384 calculate D2E/DX2 analytically ! ! D186 D(3,11,23,13) 124.9162 calculate D2E/DX2 analytically ! ! D187 D(3,11,23,18) -168.2264 calculate D2E/DX2 analytically ! ! D188 D(3,11,23,20) 159.8191 calculate D2E/DX2 analytically ! ! D189 D(4,11,23,13) 149.1111 calculate D2E/DX2 analytically ! ! D190 D(4,11,23,18) -144.0315 calculate D2E/DX2 analytically ! ! D191 D(4,11,23,20) -175.986 calculate D2E/DX2 analytically ! ! D192 D(6,11,23,13) 175.6732 calculate D2E/DX2 analytically ! ! D193 D(6,11,23,18) -117.4693 calculate D2E/DX2 analytically ! ! D194 D(6,11,23,20) -149.4239 calculate D2E/DX2 analytically ! ! D195 D(12,11,23,13) 152.4802 calculate D2E/DX2 analytically ! ! D196 D(12,11,23,18) -140.6624 calculate D2E/DX2 analytically ! ! D197 D(12,11,23,20) -172.6169 calculate D2E/DX2 analytically ! ! D198 D(1,13,20,18) -63.1957 calculate D2E/DX2 analytically ! ! D199 D(1,13,20,21) 118.6913 calculate D2E/DX2 analytically ! ! D200 D(7,13,20,18) -87.2961 calculate D2E/DX2 analytically ! ! D201 D(7,13,20,21) 94.5908 calculate D2E/DX2 analytically ! ! D202 D(9,13,20,18) -6.8925 calculate D2E/DX2 analytically ! ! D203 D(9,13,20,21) 174.9944 calculate D2E/DX2 analytically ! ! D204 D(16,13,20,18) 171.9971 calculate D2E/DX2 analytically ! ! D205 D(16,13,20,21) -6.116 calculate D2E/DX2 analytically ! ! D206 D(1,13,23,11) -79.144 calculate D2E/DX2 analytically ! ! D207 D(1,13,23,14) -114.1338 calculate D2E/DX2 analytically ! ! D208 D(1,13,23,17) -17.282 calculate D2E/DX2 analytically ! ! D209 D(1,13,23,18) -149.6942 calculate D2E/DX2 analytically ! ! D210 D(7,13,23,11) -103.3838 calculate D2E/DX2 analytically ! ! D211 D(7,13,23,14) -138.3736 calculate D2E/DX2 analytically ! ! D212 D(7,13,23,17) -41.5218 calculate D2E/DX2 analytically ! ! D213 D(7,13,23,18) -173.934 calculate D2E/DX2 analytically ! ! D214 D(16,13,23,11) -147.6252 calculate D2E/DX2 analytically ! ! D215 D(16,13,23,14) 177.385 calculate D2E/DX2 analytically ! ! D216 D(16,13,23,17) -85.7631 calculate D2E/DX2 analytically ! ! D217 D(16,13,23,18) 141.8246 calculate D2E/DX2 analytically ! ! D218 D(4,14,18,19) -118.6913 calculate D2E/DX2 analytically ! ! D219 D(4,14,18,20) 63.1956 calculate D2E/DX2 analytically ! ! D220 D(6,14,18,19) -94.5909 calculate D2E/DX2 analytically ! ! D221 D(6,14,18,20) 87.2961 calculate D2E/DX2 analytically ! ! D222 D(11,14,18,19) -174.9944 calculate D2E/DX2 analytically ! ! D223 D(11,14,18,20) 6.8925 calculate D2E/DX2 analytically ! ! D224 D(15,14,18,19) 6.116 calculate D2E/DX2 analytically ! ! D225 D(15,14,18,20) -171.9971 calculate D2E/DX2 analytically ! ! D226 D(4,14,23,9) 79.1442 calculate D2E/DX2 analytically ! ! D227 D(4,14,23,13) 114.1341 calculate D2E/DX2 analytically ! ! D228 D(4,14,23,17) 17.282 calculate D2E/DX2 analytically ! ! D229 D(4,14,23,20) 149.6946 calculate D2E/DX2 analytically ! ! D230 D(6,14,23,9) 103.384 calculate D2E/DX2 analytically ! ! D231 D(6,14,23,13) 138.3739 calculate D2E/DX2 analytically ! ! D232 D(6,14,23,17) 41.5218 calculate D2E/DX2 analytically ! ! D233 D(6,14,23,20) 173.9344 calculate D2E/DX2 analytically ! ! D234 D(15,14,23,9) 147.6251 calculate D2E/DX2 analytically ! ! D235 D(15,14,23,13) -177.385 calculate D2E/DX2 analytically ! ! D236 D(15,14,23,17) 85.7628 calculate D2E/DX2 analytically ! ! D237 D(15,14,23,20) -141.8245 calculate D2E/DX2 analytically ! ! D238 D(1,17,23,13) 26.8427 calculate D2E/DX2 analytically ! ! D239 D(1,17,23,14) 90.4886 calculate D2E/DX2 analytically ! ! D240 D(1,17,23,18) 77.5371 calculate D2E/DX2 analytically ! ! D241 D(1,17,23,20) 39.7945 calculate D2E/DX2 analytically ! ! D242 D(4,17,23,13) -90.4886 calculate D2E/DX2 analytically ! ! D243 D(4,17,23,14) -26.8427 calculate D2E/DX2 analytically ! ! D244 D(4,17,23,18) -39.7942 calculate D2E/DX2 analytically ! ! D245 D(4,17,23,20) -77.5368 calculate D2E/DX2 analytically ! ! D246 D(22,17,23,13) 148.1771 calculate D2E/DX2 analytically ! ! D247 D(22,17,23,14) -148.177 calculate D2E/DX2 analytically ! ! D248 D(22,17,23,18) -161.1285 calculate D2E/DX2 analytically ! ! D249 D(22,17,23,20) 161.1289 calculate D2E/DX2 analytically ! ! D250 D(14,18,20,13) 0.0 calculate D2E/DX2 analytically ! ! D251 D(14,18,20,21) 177.9772 calculate D2E/DX2 analytically ! ! D252 D(19,18,20,13) -177.9771 calculate D2E/DX2 analytically ! ! D253 D(19,18,20,21) 0.0 calculate D2E/DX2 analytically ! ! D254 D(19,18,23,9) 175.1866 calculate D2E/DX2 analytically ! ! D255 D(19,18,23,11) 142.1344 calculate D2E/DX2 analytically ! ! D256 D(19,18,23,13) -150.5719 calculate D2E/DX2 analytically ! ! D257 D(19,18,23,17) 137.8869 calculate D2E/DX2 analytically ! ! D258 D(21,20,23,9) -142.1344 calculate D2E/DX2 analytically ! ! D259 D(21,20,23,11) -175.1866 calculate D2E/DX2 analytically ! ! D260 D(21,20,23,14) 150.572 calculate D2E/DX2 analytically ! ! D261 D(21,20,23,17) -137.8873 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 -1.493173 -1.151129 0.528486 2 6 0 -2.586967 -0.695450 -0.225015 3 6 0 -2.586979 0.695406 -0.225011 4 6 0 -1.493193 1.151099 0.528493 5 1 0 -3.237343 -1.323942 -0.818237 6 1 0 -1.307975 2.188183 0.772156 7 1 0 -1.307937 -2.188211 0.772142 8 1 0 -3.237366 1.323890 -0.818228 9 6 0 0.086726 -0.704723 -0.934313 10 1 0 -0.396968 -1.245906 -1.735069 11 6 0 0.086713 0.704728 -0.934311 12 1 0 -0.396994 1.245905 -1.735065 13 6 0 1.203619 -1.453937 -0.317816 14 6 0 1.203594 1.453962 -0.317816 15 8 0 1.315611 2.665359 -0.418092 16 8 0 1.315658 -2.665333 -0.418090 17 6 0 -1.073472 -0.000014 1.402929 18 6 0 2.225715 0.668092 0.424788 19 1 0 2.983110 1.252764 0.935218 20 6 0 2.225727 -0.668049 0.424788 21 1 0 2.983132 -1.252707 0.935219 22 1 0 -1.716761 -0.000022 2.294451 23 1 0 -0.041368 -0.000007 1.740171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404206 0.000000 3 C 2.274613 1.390856 0.000000 4 C 2.302229 2.274613 1.404206 0.000000 5 H 2.210352 1.081620 2.202874 3.313846 0.000000 6 H 3.353309 3.308400 2.204218 1.081304 4.311245 7 H 1.081304 2.204218 3.308400 3.353308 2.645539 8 H 3.313845 2.202874 1.081620 2.210352 2.647832 9 C 2.198894 2.766193 3.100350 2.842538 3.383244 10 H 2.516809 2.716498 3.293193 3.474343 2.985700 11 C 2.842537 3.100349 2.766193 2.198896 3.895937 12 H 3.474340 3.293189 2.716495 2.516810 3.938562 13 C 2.842641 3.866841 4.358546 3.843859 4.470959 14 C 3.843862 4.358547 3.866841 2.842643 5.262042 15 O 4.832273 5.153876 4.375866 3.328420 6.066633 16 O 3.328415 4.375865 5.153874 4.832268 4.763325 17 C 1.505279 2.329056 2.329056 1.505279 3.371751 18 C 4.141310 5.044145 4.856440 3.751576 5.946286 19 H 5.097179 6.013937 5.716876 4.495892 6.957590 20 C 3.751577 4.856441 5.044144 4.141306 5.640961 21 H 4.495893 5.716877 6.013935 5.097175 6.463280 22 H 2.119829 2.754740 2.754740 2.119828 3.708607 23 H 2.213821 3.290239 3.290240 2.213821 4.302617 6 7 8 9 10 6 H 0.000000 7 H 4.376393 0.000000 8 H 2.645539 4.311244 0.000000 9 C 3.636775 2.656653 3.895938 0.000000 10 H 4.348457 2.829118 3.938567 1.080764 0.000000 11 C 2.656656 3.636774 3.383243 1.409451 2.163362 12 H 2.829122 4.348454 2.985697 2.163362 2.491811 13 C 4.556444 2.834622 5.262042 1.479473 2.147967 14 C 2.834624 4.556448 4.470957 2.507465 3.443790 15 O 2.920203 5.644183 4.763323 3.624100 4.468261 16 O 5.644178 2.920196 6.066633 2.370812 2.585013 17 C 2.289339 2.289338 3.371750 2.702845 3.443391 18 C 3.862422 4.556953 5.640959 2.882196 3.899595 19 H 4.394884 5.502725 6.463277 3.964334 4.979830 20 C 4.556948 3.862425 5.946284 2.534527 3.446365 21 H 5.502718 4.394887 6.957587 3.490645 4.307616 22 H 2.696799 2.696800 3.708606 3.764848 4.419402 23 H 2.707309 2.707307 4.302618 2.768735 3.708910 11 12 13 14 15 11 C 0.000000 12 H 1.080764 0.000000 13 C 2.507465 3.443791 0.000000 14 C 1.479473 2.147966 2.907899 0.000000 15 O 2.370812 2.585011 4.122038 1.220691 0.000000 16 O 3.624100 4.468263 1.220691 4.122039 5.330693 17 C 2.702847 3.443391 3.203124 3.203130 4.015974 18 C 2.534526 3.446365 2.469646 1.487879 2.351130 19 H 3.490645 4.307616 3.473170 2.185693 2.570492 20 C 2.882195 3.899596 1.487879 2.469645 3.556736 21 H 3.964333 4.979831 2.185693 3.473170 4.468033 22 H 3.764850 4.419402 4.179286 4.179292 4.863890 23 H 2.768738 3.708912 2.810555 2.810564 3.688315 16 17 18 19 20 16 O 0.000000 17 C 4.015965 0.000000 18 C 3.556736 3.505391 0.000000 19 H 4.468033 4.271307 1.084447 0.000000 20 C 2.351130 3.505388 1.336142 2.126897 0.000000 21 H 2.570491 4.271303 2.126897 2.505471 1.084447 22 H 4.863879 1.099378 4.414197 5.050324 4.414194 23 H 3.688302 1.085804 2.704858 3.371179 2.704853 21 22 23 21 H 0.000000 22 H 5.050319 0.000000 23 H 3.371172 1.764700 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536948 -1.151113 0.493462 2 6 0 -2.600761 -0.695422 -0.301800 3 6 0 -2.600758 0.695434 -0.301795 4 6 0 -1.536943 1.151116 0.493470 5 1 0 -3.227702 -1.323906 -0.919745 6 1 0 -1.361281 2.188197 0.744118 7 1 0 -1.361292 -2.188197 0.744104 8 1 0 -3.227695 1.323926 -0.919736 9 6 0 0.098377 -0.704724 -0.907104 10 1 0 -0.353975 -1.245902 -1.725978 11 6 0 0.098379 0.704727 -0.907102 12 1 0 -0.353973 1.245909 -1.725973 13 6 0 1.190569 -1.453951 -0.247850 14 6 0 1.190576 1.453948 -0.247850 15 8 0 1.306403 2.665345 -0.343714 16 8 0 1.306390 -2.665348 -0.343714 17 6 0 -1.151387 -0.000003 1.383492 18 6 0 2.183187 0.668067 0.533750 19 1 0 2.920269 1.252730 1.073107 20 6 0 2.183184 -0.668074 0.533751 21 1 0 2.920263 -1.252741 1.073107 22 1 0 -1.828693 -0.000004 2.249454 23 1 0 -0.133106 -0.000007 1.760420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1342395 0.8933500 0.5965540 Standard basis: 6-311G(2d,p) (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.904411558556 -2.175289163711 0.932508377152 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.904411558556 -2.175289163711 0.932508377152 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.904411558556 -2.175289163711 0.932508377152 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 SP 1 bf 10 - 13 -2.904411558556 -2.175289163711 0.932508377152 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 5 D 1 bf 14 - 18 -2.904411558556 -2.175289163711 0.932508377152 0.1252000000D+01 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 19 - 23 -2.904411558556 -2.175289163711 0.932508377152 0.3130000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 6 bf 24 - 24 -4.914725980185 -1.314157070095 -0.570319315487 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C2 Shell 8 SP 3 bf 25 - 28 -4.914725980185 -1.314157070095 -0.570319315487 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C2 Shell 9 SP 1 bf 29 - 32 -4.914725980185 -1.314157070095 -0.570319315487 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 10 SP 1 bf 33 - 36 -4.914725980185 -1.314157070095 -0.570319315487 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 11 D 1 bf 37 - 41 -4.914725980185 -1.314157070095 -0.570319315487 0.1252000000D+01 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 42 - 46 -4.914725980185 -1.314157070095 -0.570319315487 0.3130000000D+00 0.1000000000D+01 Atom C3 Shell 13 S 6 bf 47 - 47 -4.914719581188 1.314180497069 -0.570310288061 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C3 Shell 14 SP 3 bf 48 - 51 -4.914719581188 1.314180497069 -0.570310288061 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C3 Shell 15 SP 1 bf 52 - 55 -4.914719581188 1.314180497069 -0.570310288061 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 16 SP 1 bf 56 - 59 -4.914719581188 1.314180497069 -0.570310288061 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 17 D 1 bf 60 - 64 -4.914719581188 1.314180497069 -0.570310288061 0.1252000000D+01 0.1000000000D+01 Atom C3 Shell 18 D 1 bf 65 - 69 -4.914719581188 1.314180497069 -0.570310288061 0.3130000000D+00 0.1000000000D+01 Atom C4 Shell 19 S 6 bf 70 - 70 -2.904401775719 2.175293111212 0.932523813837 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C4 Shell 20 SP 3 bf 71 - 74 -2.904401775719 2.175293111212 0.932523813837 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C4 Shell 21 SP 1 bf 75 - 78 -2.904401775719 2.175293111212 0.932523813837 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 22 SP 1 bf 79 - 82 -2.904401775719 2.175293111212 0.932523813837 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 23 D 1 bf 83 - 87 -2.904401775719 2.175293111212 0.932523813837 0.1252000000D+01 0.1000000000D+01 Atom C4 Shell 24 D 1 bf 88 - 92 -2.904401775719 2.175293111212 0.932523813837 0.3130000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 93 - 93 -6.099471927053 -2.501819657433 -1.738066024782 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H5 Shell 26 S 1 bf 94 - 94 -6.099471927053 -2.501819657433 -1.738066024782 0.3258400000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 95 - 95 -6.099471927053 -2.501819657433 -1.738066024782 0.1027410000D+00 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 96 - 98 -6.099471927053 -2.501819657433 -1.738066024782 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 29 S 3 bf 99 - 99 -2.572449076609 4.135092137954 1.406180155282 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H6 Shell 30 S 1 bf 100 - 100 -2.572449076609 4.135092137954 1.406180155282 0.3258400000D+00 0.1000000000D+01 Atom H6 Shell 31 S 1 bf 101 - 101 -2.572449076609 4.135092137954 1.406180155282 0.1027410000D+00 0.1000000000D+01 Atom H6 Shell 32 P 1 bf 102 - 104 -2.572449076609 4.135092137954 1.406180155282 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 33 S 3 bf 105 - 105 -2.572468227132 -4.135092804805 1.406151892585 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H7 Shell 34 S 1 bf 106 - 106 -2.572468227132 -4.135092804805 1.406151892585 0.3258400000D+00 0.1000000000D+01 Atom H7 Shell 35 S 1 bf 107 - 107 -2.572468227132 -4.135092804805 1.406151892585 0.1027410000D+00 0.1000000000D+01 Atom H7 Shell 36 P 1 bf 108 - 110 -2.572468227132 -4.135092804805 1.406151892585 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 37 S 3 bf 111 - 111 -6.099459887412 2.501856900841 -1.738048711749 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H8 Shell 38 S 1 bf 112 - 112 -6.099459887412 2.501856900841 -1.738048711749 0.3258400000D+00 0.1000000000D+01 Atom H8 Shell 39 S 1 bf 113 - 113 -6.099459887412 2.501856900841 -1.738048711749 0.1027410000D+00 0.1000000000D+01 Atom H8 Shell 40 P 1 bf 114 - 116 -6.099459887412 2.501856900841 -1.738048711749 0.7500000000D+00 0.1000000000D+01 Atom C9 Shell 41 S 6 bf 117 - 117 0.185904672866 -1.331736291132 -1.714178123457 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C9 Shell 42 SP 3 bf 118 - 121 0.185904672866 -1.331736291132 -1.714178123457 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C9 Shell 43 SP 1 bf 122 - 125 0.185904672866 -1.331736291132 -1.714178123457 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 44 SP 1 bf 126 - 129 0.185904672866 -1.331736291132 -1.714178123457 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 45 D 1 bf 130 - 134 0.185904672866 -1.331736291132 -1.714178123457 0.1252000000D+01 0.1000000000D+01 Atom C9 Shell 46 D 1 bf 135 - 139 0.185904672866 -1.331736291132 -1.714178123457 0.3130000000D+00 0.1000000000D+01 Atom H10 Shell 47 S 3 bf 140 - 140 -0.668915100849 -2.354413745637 -3.261626329953 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H10 Shell 48 S 1 bf 141 - 141 -0.668915100849 -2.354413745637 -3.261626329953 0.3258400000D+00 0.1000000000D+01 Atom H10 Shell 49 S 1 bf 142 - 142 -0.668915100849 -2.354413745637 -3.261626329953 0.1027410000D+00 0.1000000000D+01 Atom H10 Shell 50 P 1 bf 143 - 145 -0.668915100849 -2.354413745637 -3.261626329953 0.7500000000D+00 0.1000000000D+01 Atom C11 Shell 51 S 6 bf 146 - 146 0.185909366985 1.331740434133 -1.714175042044 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C11 Shell 52 SP 3 bf 147 - 150 0.185909366985 1.331740434133 -1.714175042044 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C11 Shell 53 SP 1 bf 151 - 154 0.185909366985 1.331740434133 -1.714175042044 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 54 SP 1 bf 155 - 158 0.185909366985 1.331740434133 -1.714175042044 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 55 D 1 bf 159 - 163 0.185909366985 1.331740434133 -1.714175042044 0.1252000000D+01 0.1000000000D+01 Atom C11 Shell 56 D 1 bf 164 - 168 0.185909366985 1.331740434133 -1.714175042044 0.3130000000D+00 0.1000000000D+01 Atom H12 Shell 57 S 3 bf 169 - 169 -0.668911591477 2.354426415844 -3.261616787327 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H12 Shell 58 S 1 bf 170 - 170 -0.668911591477 2.354426415844 -3.261616787327 0.3258400000D+00 0.1000000000D+01 Atom H12 Shell 59 S 1 bf 171 - 171 -0.668911591477 2.354426415844 -3.261616787327 0.1027410000D+00 0.1000000000D+01 Atom H12 Shell 60 P 1 bf 172 - 174 -0.668911591477 2.354426415844 -3.261616787327 0.7500000000D+00 0.1000000000D+01 Atom C13 Shell 61 S 6 bf 175 - 175 2.249849886377 -2.747568637589 -0.468368759590 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C13 Shell 62 SP 3 bf 176 - 179 2.249849886377 -2.747568637589 -0.468368759590 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C13 Shell 63 SP 1 bf 180 - 183 2.249849886377 -2.747568637589 -0.468368759590 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 64 SP 1 bf 184 - 187 2.249849886377 -2.747568637589 -0.468368759590 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 65 D 1 bf 188 - 192 2.249849886377 -2.747568637589 -0.468368759590 0.1252000000D+01 0.1000000000D+01 Atom C13 Shell 66 D 1 bf 193 - 197 2.249849886377 -2.747568637589 -0.468368759590 0.3130000000D+00 0.1000000000D+01 Atom C14 Shell 67 S 6 bf 198 - 198 2.249861807417 2.747563420131 -0.468368004561 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C14 Shell 68 SP 3 bf 199 - 202 2.249861807417 2.747563420131 -0.468368004561 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C14 Shell 69 SP 1 bf 203 - 206 2.249861807417 2.747563420131 -0.468368004561 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 70 SP 1 bf 207 - 210 2.249861807417 2.747563420131 -0.468368004561 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 71 D 1 bf 211 - 215 2.249861807417 2.747563420131 -0.468368004561 0.1252000000D+01 0.1000000000D+01 Atom C14 Shell 72 D 1 bf 216 - 220 2.249861807417 2.747563420131 -0.468368004561 0.3130000000D+00 0.1000000000D+01 Atom O15 Shell 73 S 6 bf 221 - 221 2.468742974424 5.036771283455 -0.649525926841 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O15 Shell 74 SP 3 bf 222 - 225 2.468742974424 5.036771283455 -0.649525926841 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O15 Shell 75 SP 1 bf 226 - 229 2.468742974424 5.036771283455 -0.649525926841 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 76 SP 1 bf 230 - 233 2.468742974424 5.036771283455 -0.649525926841 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 77 D 1 bf 234 - 238 2.468742974424 5.036771283455 -0.649525926841 0.2584000000D+01 0.1000000000D+01 Atom O15 Shell 78 D 1 bf 239 - 243 2.468742974424 5.036771283455 -0.649525926841 0.6460000000D+00 0.1000000000D+01 Atom O16 Shell 79 S 6 bf 244 - 244 2.468719898012 -5.036777723553 -0.649524803319 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O16 Shell 80 SP 3 bf 245 - 248 2.468719898012 -5.036777723553 -0.649524803319 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O16 Shell 81 SP 1 bf 249 - 252 2.468719898012 -5.036777723553 -0.649524803319 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 82 SP 1 bf 253 - 256 2.468719898012 -5.036777723553 -0.649524803319 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 83 D 1 bf 257 - 261 2.468719898012 -5.036777723553 -0.649524803319 0.2584000000D+01 0.1000000000D+01 Atom O16 Shell 84 D 1 bf 262 - 266 2.468719898012 -5.036777723553 -0.649524803319 0.6460000000D+00 0.1000000000D+01 Atom C17 Shell 85 S 6 bf 267 - 267 -2.175806506166 -0.000005587898 2.614421426459 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C17 Shell 86 SP 3 bf 268 - 271 -2.175806506166 -0.000005587898 2.614421426459 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C17 Shell 87 SP 1 bf 272 - 275 -2.175806506166 -0.000005587898 2.614421426459 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 88 SP 1 bf 276 - 279 -2.175806506166 -0.000005587898 2.614421426459 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 89 D 1 bf 280 - 284 -2.175806506166 -0.000005587898 2.614421426459 0.1252000000D+01 0.1000000000D+01 Atom C17 Shell 90 D 1 bf 285 - 289 -2.175806506166 -0.000005587898 2.614421426459 0.3130000000D+00 0.1000000000D+01 Atom C18 Shell 91 S 6 bf 290 - 290 4.125625182958 1.262464024297 1.008642218859 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C18 Shell 92 SP 3 bf 291 - 294 4.125625182958 1.262464024297 1.008642218859 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C18 Shell 93 SP 1 bf 295 - 298 4.125625182958 1.262464024297 1.008642218859 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 94 SP 1 bf 299 - 302 4.125625182958 1.262464024297 1.008642218859 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 95 D 1 bf 303 - 307 4.125625182958 1.262464024297 1.008642218859 0.1252000000D+01 0.1000000000D+01 Atom C18 Shell 96 D 1 bf 308 - 312 4.125625182958 1.262464024297 1.008642218859 0.3130000000D+00 0.1000000000D+01 Atom H19 Shell 97 S 3 bf 313 - 313 5.518508700284 2.367316720599 2.027877857562 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H19 Shell 98 S 1 bf 314 - 314 5.518508700284 2.367316720599 2.027877857562 0.3258400000D+00 0.1000000000D+01 Atom H19 Shell 99 S 1 bf 315 - 315 5.518508700284 2.367316720599 2.027877857562 0.1027410000D+00 0.1000000000D+01 Atom H19 Shell 100 P 1 bf 316 - 318 5.518508700284 2.367316720599 2.027877857562 0.7500000000D+00 0.1000000000D+01 Atom C20 Shell 101 S 6 bf 319 - 319 4.125619254234 -1.262477522416 1.008642339483 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C20 Shell 102 SP 3 bf 320 - 323 4.125619254234 -1.262477522416 1.008642339483 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C20 Shell 103 SP 1 bf 324 - 327 4.125619254234 -1.262477522416 1.008642339483 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 104 SP 1 bf 328 - 331 4.125619254234 -1.262477522416 1.008642339483 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 105 D 1 bf 332 - 336 4.125619254234 -1.262477522416 1.008642339483 0.1252000000D+01 0.1000000000D+01 Atom C20 Shell 106 D 1 bf 337 - 341 4.125619254234 -1.262477522416 1.008642339483 0.3130000000D+00 0.1000000000D+01 Atom H21 Shell 107 S 3 bf 342 - 342 5.518497494549 -2.367336784654 2.027878083364 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H21 Shell 108 S 1 bf 343 - 343 5.518497494549 -2.367336784654 2.027878083364 0.3258400000D+00 0.1000000000D+01 Atom H21 Shell 109 S 1 bf 344 - 344 5.518497494549 -2.367336784654 2.027878083364 0.1027410000D+00 0.1000000000D+01 Atom H21 Shell 110 P 1 bf 345 - 347 5.518497494549 -2.367336784654 2.027878083364 0.7500000000D+00 0.1000000000D+01 Atom H22 Shell 111 S 3 bf 348 - 348 -3.455728099507 -0.000006912234 4.250851601870 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H22 Shell 112 S 1 bf 349 - 349 -3.455728099507 -0.000006912234 4.250851601870 0.3258400000D+00 0.1000000000D+01 Atom H22 Shell 113 S 1 bf 350 - 350 -3.455728099507 -0.000006912234 4.250851601870 0.1027410000D+00 0.1000000000D+01 Atom H22 Shell 114 P 1 bf 351 - 353 -3.455728099507 -0.000006912234 4.250851601870 0.7500000000D+00 0.1000000000D+01 Atom H23 Shell 115 S 3 bf 354 - 354 -0.251533878417 -0.000014033712 3.326712248892 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H23 Shell 116 S 1 bf 355 - 355 -0.251533878417 -0.000014033712 3.326712248892 0.3258400000D+00 0.1000000000D+01 Atom H23 Shell 117 S 1 bf 356 - 356 -0.251533878417 -0.000014033712 3.326712248892 0.1027410000D+00 0.1000000000D+01 Atom H23 Shell 118 P 1 bf 357 - 359 -0.251533878417 -0.000014033712 3.326712248892 0.7500000000D+00 0.1000000000D+01 There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 359 symmetry adapted basis functions of A symmetry. 359 basis functions, 574 primitive gaussians, 385 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 770.6043739763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 359 RedAO= T EigKep= 8.89D-05 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Initial guess from the checkpoint file: "/Users/tam10/Documents/CompLab/MA_BQN/Exo_TS_6311_full.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -575.689822385 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 359 NBasis= 359 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 359 NOA= 46 NOB= 46 NVA= 313 NVB= 313 **** Warning!!: The largest alpha MO coefficient is 0.16506231D+02 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.00D-14 1.39D-09 XBig12= 2.80D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.00D-14 1.39D-09 XBig12= 7.55D+01 1.15D+00. 69 vectors produced by pass 2 Test12= 2.00D-14 1.39D-09 XBig12= 2.23D+00 2.66D-01. 69 vectors produced by pass 3 Test12= 2.00D-14 1.39D-09 XBig12= 9.61D-03 1.65D-02. 69 vectors produced by pass 4 Test12= 2.00D-14 1.39D-09 XBig12= 2.76D-05 8.39D-04. 66 vectors produced by pass 5 Test12= 2.00D-14 1.39D-09 XBig12= 4.74D-08 2.05D-05. 20 vectors produced by pass 6 Test12= 2.00D-14 1.39D-09 XBig12= 4.73D-11 8.90D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.39D-09 XBig12= 6.49D-14 4.05D-08. 1 vectors produced by pass 8 Test12= 2.00D-14 1.39D-09 XBig12= 6.52D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 72 vectors. Isotropic polarizability for W= 0.000000 129.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.10930 -19.10929 -10.26376 -10.26375 -10.21009 Alpha occ. eigenvalues -- -10.21008 -10.20171 -10.20086 -10.19515 -10.19465 Alpha occ. eigenvalues -- -10.19414 -10.19041 -10.18984 -1.04556 -1.04349 Alpha occ. eigenvalues -- -0.89660 -0.84384 -0.77634 -0.73448 -0.73186 Alpha occ. eigenvalues -- -0.69374 -0.63067 -0.59501 -0.58022 -0.55299 Alpha occ. eigenvalues -- -0.54297 -0.50209 -0.49515 -0.48249 -0.47522 Alpha occ. eigenvalues -- -0.44871 -0.42934 -0.41568 -0.41396 -0.40929 Alpha occ. eigenvalues -- -0.40331 -0.39761 -0.39698 -0.38881 -0.37958 Alpha occ. eigenvalues -- -0.34252 -0.29691 -0.26535 -0.26472 -0.25815 Alpha occ. eigenvalues -- -0.25209 Alpha virt. eigenvalues -- -0.10592 -0.04619 -0.02312 0.02505 0.03890 Alpha virt. eigenvalues -- 0.05271 0.05964 0.06697 0.08004 0.08109 Alpha virt. eigenvalues -- 0.09687 0.09996 0.10554 0.11187 0.12226 Alpha virt. eigenvalues -- 0.15442 0.16755 0.18300 0.19087 0.22456 Alpha virt. eigenvalues -- 0.22620 0.23370 0.24782 0.25022 0.28521 Alpha virt. eigenvalues -- 0.30101 0.30950 0.32390 0.33373 0.35269 Alpha virt. eigenvalues -- 0.35491 0.35514 0.35973 0.36236 0.37194 Alpha virt. eigenvalues -- 0.38164 0.39482 0.39748 0.41694 0.42269 Alpha virt. eigenvalues -- 0.43434 0.45025 0.45665 0.47468 0.48540 Alpha virt. eigenvalues -- 0.49234 0.49261 0.50307 0.51038 0.51732 Alpha virt. eigenvalues -- 0.52477 0.52727 0.54169 0.54330 0.55760 Alpha virt. eigenvalues -- 0.56189 0.56222 0.57363 0.57548 0.58745 Alpha virt. eigenvalues -- 0.58957 0.60377 0.60678 0.61648 0.62353 Alpha virt. eigenvalues -- 0.62801 0.63246 0.65465 0.66447 0.66974 Alpha virt. eigenvalues -- 0.67756 0.69358 0.69562 0.72767 0.73688 Alpha virt. eigenvalues -- 0.74899 0.75206 0.78617 0.78734 0.81299 Alpha virt. eigenvalues -- 0.82433 0.83591 0.84535 0.85185 0.86079 Alpha virt. eigenvalues -- 0.86896 0.88584 0.89351 0.91222 0.92145 Alpha virt. eigenvalues -- 0.94004 0.94615 0.95295 0.95538 0.99412 Alpha virt. eigenvalues -- 1.03654 1.05118 1.06111 1.07281 1.07901 Alpha virt. eigenvalues -- 1.09642 1.10019 1.10094 1.10908 1.13643 Alpha virt. eigenvalues -- 1.14612 1.15001 1.17242 1.17613 1.19388 Alpha virt. eigenvalues -- 1.21874 1.23008 1.23453 1.24247 1.24346 Alpha virt. eigenvalues -- 1.26341 1.26646 1.28455 1.28929 1.29522 Alpha virt. eigenvalues -- 1.31532 1.32342 1.33520 1.35145 1.36257 Alpha virt. eigenvalues -- 1.37807 1.38085 1.38320 1.39889 1.40536 Alpha virt. eigenvalues -- 1.41950 1.43316 1.43881 1.45302 1.46534 Alpha virt. eigenvalues -- 1.48957 1.49402 1.54196 1.55987 1.60057 Alpha virt. eigenvalues -- 1.61899 1.62389 1.68376 1.71133 1.71981 Alpha virt. eigenvalues -- 1.74119 1.74603 1.74684 1.78722 1.81603 Alpha virt. eigenvalues -- 1.82925 1.85604 1.87311 1.92392 1.92573 Alpha virt. eigenvalues -- 1.94430 1.97124 1.97170 2.02467 2.07945 Alpha virt. eigenvalues -- 2.08582 2.10181 2.14656 2.15754 2.16175 Alpha virt. eigenvalues -- 2.19787 2.23013 2.27784 2.29700 2.30426 Alpha virt. eigenvalues -- 2.31233 2.32149 2.35103 2.36483 2.39842 Alpha virt. eigenvalues -- 2.42608 2.46948 2.48604 2.51206 2.53064 Alpha virt. eigenvalues -- 2.56241 2.56309 2.57173 2.58255 2.63286 Alpha virt. eigenvalues -- 2.64164 2.65906 2.67248 2.69498 2.73303 Alpha virt. eigenvalues -- 2.73305 2.74822 2.76232 2.78568 2.80249 Alpha virt. eigenvalues -- 2.81637 2.83642 2.88144 2.88421 2.88840 Alpha virt. eigenvalues -- 2.91929 2.92989 2.93136 2.96975 3.01378 Alpha virt. eigenvalues -- 3.04906 3.05639 3.09193 3.10378 3.12274 Alpha virt. eigenvalues -- 3.13411 3.15306 3.16554 3.18495 3.21317 Alpha virt. eigenvalues -- 3.25392 3.25574 3.26183 3.29588 3.30593 Alpha virt. eigenvalues -- 3.32585 3.34299 3.35222 3.35799 3.37195 Alpha virt. eigenvalues -- 3.37999 3.38829 3.42542 3.43180 3.46031 Alpha virt. eigenvalues -- 3.48163 3.48985 3.49707 3.51259 3.51364 Alpha virt. eigenvalues -- 3.53602 3.54634 3.55295 3.55882 3.57902 Alpha virt. eigenvalues -- 3.59237 3.61224 3.61374 3.62320 3.62565 Alpha virt. eigenvalues -- 3.62755 3.64974 3.65446 3.66357 3.67067 Alpha virt. eigenvalues -- 3.67069 3.68540 3.70307 3.70870 3.72954 Alpha virt. eigenvalues -- 3.73114 3.75748 3.77130 3.78599 3.83471 Alpha virt. eigenvalues -- 3.84143 3.85957 3.88785 3.91789 3.93095 Alpha virt. eigenvalues -- 3.97359 3.97773 4.00281 4.01496 4.10386 Alpha virt. eigenvalues -- 4.10785 4.15290 4.19663 4.23393 4.38679 Alpha virt. eigenvalues -- 4.45303 4.46168 4.49535 4.51976 4.53927 Alpha virt. eigenvalues -- 4.63520 4.79589 4.93616 4.96001 4.98616 Alpha virt. eigenvalues -- 5.00775 5.29166 5.42689 5.98027 6.04509 Alpha virt. eigenvalues -- 6.80993 6.83216 6.86076 6.89635 7.04162 Alpha virt. eigenvalues -- 7.06553 7.16183 7.18291 7.23182 7.28862 Alpha virt. eigenvalues -- 23.66945 23.79213 23.88106 23.90787 23.95716 Alpha virt. eigenvalues -- 23.98234 24.00985 24.05792 24.06832 24.10308 Alpha virt. eigenvalues -- 24.19869 50.00473 50.02097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.10930 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0.27831 343 2S 0.50570 344 3S 0.11682 345 4PX 0.01117 346 4PY 0.00765 347 4PZ 0.00845 348 22 H 1S 0.27384 349 2S 0.48106 350 3S 0.10716 351 4PX 0.00852 352 4PY 0.00478 353 4PZ 0.01197 354 23 H 1S 0.28164 355 2S 0.49919 356 3S 0.09893 357 4PX 0.01587 358 4PY 0.00441 359 4PZ 0.00658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927529 0.509048 -0.043128 -0.066327 -0.040566 0.006285 2 C 0.509048 4.820652 0.509139 -0.043127 0.415479 0.006853 3 C -0.043128 0.509139 4.820652 0.509049 -0.042745 -0.038566 4 C -0.066327 -0.043127 0.509049 4.927530 0.006203 0.411435 5 H -0.040566 0.415479 -0.042745 0.006203 0.603270 -0.000157 6 H 0.006285 0.006853 -0.038566 0.411435 -0.000157 0.581163 7 H 0.411435 -0.038566 0.006852 0.006285 -0.004493 -0.000294 8 H 0.006203 -0.042745 0.415479 -0.040566 -0.004090 -0.004493 9 C 0.111754 -0.016740 -0.029016 -0.027982 0.000790 0.002008 10 H -0.004513 -0.002565 -0.000166 0.000350 0.001195 -0.000179 11 C -0.027982 -0.029016 -0.016740 0.111753 -0.000387 -0.018477 12 H 0.000350 -0.000166 -0.002565 -0.004513 -0.000032 0.001804 13 C -0.010710 -0.000016 0.000565 0.003496 0.000012 -0.000013 14 C 0.003496 0.000565 -0.000016 -0.010710 0.000006 0.001063 15 O 0.000042 -0.000026 -0.000066 -0.003164 0.000000 0.008683 16 O -0.003164 -0.000066 -0.000026 0.000042 -0.000014 0.000002 17 C 0.381959 -0.071071 -0.071072 0.381959 0.005911 -0.031806 18 C -0.002657 -0.000163 -0.000048 0.003166 -0.000001 0.000691 19 H 0.000016 0.000007 0.000003 -0.000053 0.000000 -0.000135 20 C 0.003166 -0.000048 -0.000163 -0.002658 0.000003 -0.000244 21 H -0.000053 0.000003 0.000007 0.000016 0.000000 0.000015 22 H -0.022752 -0.001460 -0.001460 -0.022752 -0.000243 -0.001268 23 H -0.027143 0.005488 0.005488 -0.027142 -0.000238 -0.001545 7 8 9 10 11 12 1 C 0.411435 0.006203 0.111754 -0.004513 -0.027982 0.000350 2 C -0.038566 -0.042745 -0.016740 -0.002565 -0.029016 -0.000166 3 C 0.006852 0.415479 -0.029016 -0.000166 -0.016740 -0.002565 4 C 0.006285 -0.040566 -0.027982 0.000350 0.111753 -0.004513 5 H -0.004493 -0.004090 0.000790 0.001195 -0.000387 -0.000032 6 H -0.000294 -0.004493 0.002008 -0.000179 -0.018477 0.001804 7 H 0.581163 -0.000157 -0.018477 0.001804 0.002008 -0.000179 8 H -0.000157 0.603270 -0.000387 -0.000032 0.000790 0.001195 9 C -0.018477 -0.000387 5.244418 0.370518 0.271066 -0.019172 10 H 0.001804 -0.000032 0.370518 0.610609 -0.019172 -0.011824 11 C 0.002008 0.000790 0.271066 -0.019172 5.244418 0.370517 12 H -0.000179 0.001195 -0.019172 -0.011824 0.370517 0.610609 13 C 0.001063 0.000006 0.418762 -0.026218 -0.015664 0.002422 14 C -0.000013 0.000012 -0.015664 0.002422 0.418762 -0.026219 15 O 0.000002 -0.000014 0.005826 -0.000194 -0.055270 0.008599 16 O 0.008683 0.000000 -0.055270 0.008599 0.005826 -0.000194 17 C -0.031806 0.005911 -0.015889 0.001805 -0.015889 0.001805 18 C -0.000244 0.000003 0.012138 -0.002266 -0.087879 0.009322 19 H 0.000015 0.000000 -0.002579 0.000195 0.010058 -0.000718 20 C 0.000691 -0.000001 -0.087879 0.009322 0.012138 -0.002266 21 H -0.000135 0.000000 0.010058 -0.000718 -0.002579 0.000195 22 H -0.001268 -0.000243 0.005719 -0.000105 0.005719 -0.000105 23 H -0.001545 -0.000238 -0.008385 0.000256 -0.008385 0.000256 13 14 15 16 17 18 1 C -0.010710 0.003496 0.000042 -0.003164 0.381959 -0.002657 2 C -0.000016 0.000565 -0.000026 -0.000066 -0.071071 -0.000163 3 C 0.000565 -0.000016 -0.000066 -0.000026 -0.071072 -0.000048 4 C 0.003496 -0.010710 -0.003164 0.000042 0.381959 0.003166 5 H 0.000012 0.000006 0.000000 -0.000014 0.005911 -0.000001 6 H -0.000013 0.001063 0.008683 0.000002 -0.031806 0.000691 7 H 0.001063 -0.000013 0.000002 0.008683 -0.031806 -0.000244 8 H 0.000006 0.000012 -0.000014 0.000000 0.005911 0.000003 9 C 0.418762 -0.015664 0.005826 -0.055270 -0.015889 0.012138 10 H -0.026218 0.002422 -0.000194 0.008599 0.001805 -0.002266 11 C -0.015664 0.418762 -0.055270 0.005826 -0.015889 -0.087879 12 H 0.002422 -0.026219 0.008599 -0.000194 0.001805 0.009322 13 C 4.185822 -0.005536 -0.000025 0.610570 -0.008285 -0.020835 14 C -0.005536 4.185822 0.610570 -0.000025 -0.008285 0.425432 15 O -0.000025 0.610570 7.880280 0.000000 -0.000290 -0.055196 16 O 0.610570 -0.000025 0.000000 7.880281 -0.000290 0.006699 17 C -0.008285 -0.008285 -0.000290 -0.000290 4.734938 -0.005352 18 C -0.020835 0.425432 -0.055196 0.006699 -0.005352 5.133025 19 H 0.003913 -0.030272 0.009822 -0.000255 0.000048 0.375812 20 C 0.425433 -0.020835 0.006699 -0.055196 -0.005352 0.339836 21 H -0.030272 0.003913 -0.000255 0.009822 0.000048 -0.022196 22 H 0.000082 0.000082 -0.000075 -0.000075 0.384943 -0.000062 23 H -0.001474 -0.001474 0.000239 0.000239 0.408620 0.003916 19 20 21 22 23 1 C 0.000016 0.003166 -0.000053 -0.022752 -0.027143 2 C 0.000007 -0.000048 0.000003 -0.001460 0.005488 3 C 0.000003 -0.000163 0.000007 -0.001460 0.005488 4 C -0.000053 -0.002658 0.000016 -0.022752 -0.027142 5 H 0.000000 0.000003 0.000000 -0.000243 -0.000238 6 H -0.000135 -0.000244 0.000015 -0.001268 -0.001545 7 H 0.000015 0.000691 -0.000135 -0.001268 -0.001545 8 H 0.000000 -0.000001 0.000000 -0.000243 -0.000238 9 C -0.002579 -0.087879 0.010058 0.005719 -0.008385 10 H 0.000195 0.009322 -0.000718 -0.000105 0.000256 11 C 0.010058 0.012138 -0.002579 0.005719 -0.008385 12 H -0.000718 -0.002266 0.000195 -0.000105 0.000256 13 C 0.003913 0.425433 -0.030272 0.000082 -0.001474 14 C -0.030272 -0.020835 0.003913 0.000082 -0.001474 15 O 0.009822 0.006699 -0.000255 -0.000075 0.000239 16 O -0.000255 -0.055196 0.009822 -0.000075 0.000239 17 C 0.000048 -0.005352 0.000048 0.384943 0.408620 18 C 0.375812 0.339836 -0.022196 -0.000062 0.003916 19 H 0.597084 -0.022196 -0.012784 -0.000008 0.000134 20 C -0.022196 5.133025 0.375812 -0.000062 0.003916 21 H -0.012784 0.375812 0.597084 -0.000008 0.000134 22 H -0.000008 -0.000062 -0.000008 0.579454 -0.036726 23 H 0.000134 0.003916 0.000134 -0.036726 0.592220 Mulliken charges: 1 1 C -0.112290 2 C -0.021459 3 C -0.021459 4 C -0.112290 5 H 0.060096 6 H 0.077175 7 H 0.077175 8 H 0.060096 9 C -0.155617 10 H 0.060878 11 C -0.155617 12 H 0.060878 13 C 0.466902 14 C 0.466902 15 O -0.416187 16 O -0.416187 17 C -0.042561 18 C -0.113141 19 H 0.071894 20 C -0.113141 21 H 0.071894 22 H 0.112672 23 H 0.093388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035115 2 C 0.038637 3 C 0.038637 4 C -0.035115 9 C -0.094739 11 C -0.094739 13 C 0.466902 14 C 0.466902 15 O -0.416187 16 O -0.416187 17 C 0.163498 18 C -0.041247 20 C -0.041247 APT charges: 1 1 C 0.071960 2 C -0.075890 3 C -0.075889 4 C 0.071960 5 H 0.061550 6 H 0.031520 7 H 0.031520 8 H 0.061550 9 C -0.196750 10 H 0.009636 11 C -0.196752 12 H 0.009636 13 C 0.849015 14 C 0.849016 15 O -0.698399 16 O -0.698399 17 C -0.048677 18 C -0.088047 19 H 0.035763 20 C -0.088047 21 H 0.035763 22 H 0.015260 23 H 0.032700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103480 2 C -0.014340 3 C -0.014340 4 C 0.103481 9 C -0.187114 11 C -0.187115 13 C 0.849015 14 C 0.849016 15 O -0.698399 16 O -0.698399 17 C -0.000716 18 C -0.052284 20 C -0.052284 Electronic spatial extent (au): = 1981.6020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4435 Y= 0.0000 Z= 1.1417 Tot= 2.6970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4621 YY= -91.3562 ZZ= -71.5305 XY= -0.0001 XZ= 4.8962 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3208 YY= -13.5733 ZZ= 6.2525 XY= -0.0001 XZ= 4.8962 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7121 YYY= 0.0001 ZZZ= -2.1319 XYY= -30.2452 XXY= -0.0001 XXZ= -0.3097 XZZ= 0.4517 YZZ= 0.0000 YYZ= 8.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1324.0134 YYYY= -1094.1947 ZZZZ= -312.1741 XXXY= -0.0002 XXXZ= 57.3456 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -1.9873 ZZZY= 0.0000 XXYY= -397.5749 XXZZ= -265.7434 YYZZ= -201.8924 XXYZ= 0.0000 YYXZ= 17.7059 ZZXY= 0.0000 N-N= 7.706043739763D+02 E-N=-2.883328415365D+03 KE= 5.735037705691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.109296 29.127082 2 O -19.109294 29.127406 3 O -10.263765 15.956141 4 O -10.263746 15.958059 5 O -10.210090 15.954915 6 O -10.210078 15.955626 7 O -10.201714 15.949196 8 O -10.200858 15.954929 9 O -10.195154 15.951753 10 O -10.194646 15.955930 11 O -10.194136 15.954232 12 O -10.190410 15.950146 13 O -10.189838 15.954054 14 O -1.045560 2.634688 15 O -1.043491 2.675200 16 O -0.896601 1.406565 17 O -0.843837 1.614899 18 O -0.776336 1.603739 19 O -0.734477 1.507615 20 O -0.731859 1.558471 21 O -0.693737 1.868737 22 O -0.630667 1.435364 23 O -0.595013 1.478118 24 O -0.580220 1.453121 25 O -0.552991 1.335943 26 O -0.542973 0.998392 27 O -0.502086 1.484564 28 O -0.495147 1.571373 29 O -0.482495 1.145204 30 O -0.475219 1.685465 31 O -0.448715 1.239242 32 O -0.429340 2.106070 33 O -0.415680 1.404969 34 O -0.413958 1.412411 35 O -0.409285 1.861055 36 O -0.403314 1.464151 37 O -0.397605 1.600581 38 O -0.396977 1.452018 39 O -0.388806 1.536071 40 O -0.379584 1.422100 41 O -0.342521 1.109978 42 O -0.296910 1.569881 43 O -0.265354 1.698800 44 O -0.264723 2.412160 45 O -0.258150 1.365749 46 O -0.252087 1.889719 47 V -0.105924 1.809679 48 V -0.046185 1.471271 49 V -0.023121 1.427903 50 V 0.025054 1.823816 51 V 0.038899 0.621720 52 V 0.052714 1.412160 53 V 0.059638 0.648181 54 V 0.066972 0.689526 55 V 0.080037 0.773349 56 V 0.081093 0.724104 57 V 0.096874 0.757592 58 V 0.099959 0.778868 59 V 0.105544 0.904481 60 V 0.111865 0.762738 61 V 0.122259 1.092293 62 V 0.154421 1.399303 63 V 0.167550 1.595115 64 V 0.182998 1.338495 65 V 0.190873 1.290263 66 V 0.224562 1.380690 67 V 0.226204 1.098000 68 V 0.233702 1.176834 69 V 0.247818 1.014447 70 V 0.250216 1.447076 71 V 0.285208 1.146887 72 V 0.301006 1.186812 73 V 0.309497 1.639246 74 V 0.323896 1.665639 75 V 0.333726 1.160436 76 V 0.352685 1.370780 77 V 0.354912 2.244493 78 V 0.355135 1.268361 79 V 0.359733 1.673823 80 V 0.362361 1.512405 81 V 0.371941 1.250919 82 V 0.381637 1.312378 83 V 0.394816 1.598088 84 V 0.397480 1.707986 85 V 0.416939 1.747275 86 V 0.422692 1.711513 87 V 0.434340 1.393292 88 V 0.450248 1.697423 89 V 0.456653 1.398453 90 V 0.474681 1.554567 91 V 0.485400 1.817070 92 V 0.492343 1.700856 93 V 0.492611 1.697935 94 V 0.503066 1.895244 95 V 0.510380 1.636570 96 V 0.517323 1.674183 97 V 0.524768 1.788801 98 V 0.527265 1.784339 99 V 0.541692 1.596708 100 V 0.543296 1.598307 101 V 0.557595 1.656063 102 V 0.561886 1.772179 103 V 0.562217 1.946117 104 V 0.573634 1.841304 105 V 0.575478 1.736974 106 V 0.587451 1.828194 107 V 0.589575 2.045008 108 V 0.603772 1.975504 109 V 0.606782 1.593517 110 V 0.616482 1.534858 111 V 0.623530 2.020443 112 V 0.628011 1.672280 113 V 0.632465 1.752965 114 V 0.654651 1.858577 115 V 0.664466 1.656041 116 V 0.669744 1.767837 117 V 0.677559 2.105872 118 V 0.693583 1.826175 119 V 0.695619 1.706467 120 V 0.727666 1.821698 121 V 0.736885 2.263775 122 V 0.748987 1.574412 123 V 0.752062 1.726780 124 V 0.786169 1.694514 125 V 0.787338 1.594099 126 V 0.812994 1.846514 127 V 0.824332 1.564844 128 V 0.835912 1.953362 129 V 0.845348 2.187759 130 V 0.851848 1.623800 131 V 0.860792 1.972760 132 V 0.868961 1.650022 133 V 0.885838 2.036025 134 V 0.893508 1.748702 135 V 0.912222 1.989078 136 V 0.921455 1.990170 137 V 0.940038 1.832307 138 V 0.946148 1.734954 139 V 0.952947 1.849485 140 V 0.955383 1.938688 141 V 0.994119 2.052024 142 V 1.036545 1.875467 143 V 1.051180 1.933203 144 V 1.061110 2.174037 145 V 1.072806 1.963485 146 V 1.079009 2.113741 147 V 1.096422 1.952210 148 V 1.100186 2.164476 149 V 1.100937 2.007465 150 V 1.109079 2.129028 151 V 1.136431 2.186070 152 V 1.146116 1.996994 153 V 1.150012 2.025212 154 V 1.172422 2.252804 155 V 1.176130 2.111111 156 V 1.193878 2.259532 157 V 1.218740 2.326555 158 V 1.230082 2.351934 159 V 1.234531 2.373685 160 V 1.242470 2.411839 161 V 1.243458 2.162840 162 V 1.263411 2.215302 163 V 1.266459 2.227863 164 V 1.284551 2.209528 165 V 1.289295 2.357508 166 V 1.295223 2.521970 167 V 1.315320 2.361134 168 V 1.323424 2.375612 169 V 1.335204 2.381018 170 V 1.351447 2.256256 171 V 1.362565 2.517104 172 V 1.378072 2.502130 173 V 1.380846 2.468633 174 V 1.383199 2.390549 175 V 1.398893 2.565365 176 V 1.405363 2.342278 177 V 1.419498 2.609289 178 V 1.433164 2.437134 179 V 1.438814 2.631816 180 V 1.453017 2.558521 181 V 1.465338 2.585863 182 V 1.489572 2.590455 183 V 1.494019 2.840700 184 V 1.541964 2.961325 185 V 1.559868 2.960119 186 V 1.600571 3.070466 187 V 1.618990 3.176901 188 V 1.623894 2.945783 189 V 1.683756 2.634185 190 V 1.711333 3.485424 191 V 1.719812 2.921574 192 V 1.741191 2.912846 193 V 1.746029 2.733743 194 V 1.746844 3.060404 195 V 1.787224 3.208995 196 V 1.816031 3.159298 197 V 1.829252 2.827141 198 V 1.856045 2.824401 199 V 1.873106 2.762764 200 V 1.923920 3.712111 201 V 1.925733 2.938742 202 V 1.944300 2.817669 203 V 1.971241 3.008753 204 V 1.971702 2.906115 205 V 2.024671 3.069355 206 V 2.079446 3.171751 207 V 2.085818 3.092745 208 V 2.101810 3.303157 209 V 2.146558 3.073758 210 V 2.157541 4.025295 211 V 2.161746 3.088213 212 V 2.197871 4.022106 213 V 2.230125 4.196847 214 V 2.277838 4.044055 215 V 2.296999 3.299677 216 V 2.304259 3.370710 217 V 2.312329 3.930367 218 V 2.321494 3.739483 219 V 2.351028 3.727560 220 V 2.364825 3.971054 221 V 2.398420 3.859172 222 V 2.426078 3.987778 223 V 2.469477 3.618481 224 V 2.486044 3.967979 225 V 2.512057 4.386744 226 V 2.530640 4.419733 227 V 2.562412 4.336721 228 V 2.563092 4.291315 229 V 2.571729 4.136125 230 V 2.582555 3.759955 231 V 2.632858 4.026036 232 V 2.641643 5.004423 233 V 2.659064 4.736799 234 V 2.672478 4.123030 235 V 2.694977 4.769666 236 V 2.733025 4.626365 237 V 2.733052 5.101649 238 V 2.748224 4.654042 239 V 2.762318 5.125952 240 V 2.785683 4.669126 241 V 2.802493 5.855305 242 V 2.816369 5.683993 243 V 2.836421 5.381600 244 V 2.881438 5.656709 245 V 2.884210 5.889519 246 V 2.888396 5.276046 247 V 2.919294 5.440274 248 V 2.929889 5.399328 249 V 2.931356 5.160210 250 V 2.969748 5.630311 251 V 3.013776 5.994526 252 V 3.049058 5.770563 253 V 3.056394 5.136643 254 V 3.091926 5.075125 255 V 3.103777 5.446173 256 V 3.122743 5.314173 257 V 3.134108 5.082948 258 V 3.153059 4.885726 259 V 3.165542 5.380500 260 V 3.184951 5.630823 261 V 3.213170 5.630297 262 V 3.253917 6.104995 263 V 3.255745 5.638120 264 V 3.261826 5.544356 265 V 3.295883 5.213734 266 V 3.305925 5.612403 267 V 3.325850 5.326991 268 V 3.342989 5.826717 269 V 3.352224 5.763832 270 V 3.357989 5.939122 271 V 3.371951 5.656740 272 V 3.379986 5.569030 273 V 3.388292 5.880372 274 V 3.425424 5.900046 275 V 3.431803 5.888618 276 V 3.460306 5.358291 277 V 3.481630 5.483554 278 V 3.489854 5.552505 279 V 3.497072 5.938823 280 V 3.512590 5.569667 281 V 3.513635 5.727881 282 V 3.536020 5.846700 283 V 3.546344 5.713854 284 V 3.552951 5.622142 285 V 3.558820 5.889792 286 V 3.579020 5.824428 287 V 3.592371 5.601376 288 V 3.612238 5.826555 289 V 3.613741 5.717249 290 V 3.623200 5.853730 291 V 3.625649 5.795287 292 V 3.627547 6.072116 293 V 3.649738 5.971935 294 V 3.654457 6.225931 295 V 3.663574 6.105851 296 V 3.670675 5.797970 297 V 3.670686 6.092105 298 V 3.685397 5.838632 299 V 3.703070 6.019175 300 V 3.708703 5.862188 301 V 3.729535 5.665489 302 V 3.731143 5.996462 303 V 3.757479 6.153222 304 V 3.771300 5.825151 305 V 3.785991 5.750646 306 V 3.834709 6.143723 307 V 3.841426 6.025695 308 V 3.859572 5.854021 309 V 3.887849 5.872622 310 V 3.917885 6.017288 311 V 3.930950 6.079768 312 V 3.973593 5.993570 313 V 3.977725 5.931186 314 V 4.002812 5.921233 315 V 4.014964 6.056704 316 V 4.103855 6.516785 317 V 4.107849 6.032917 318 V 4.152898 6.111609 319 V 4.196628 6.683667 320 V 4.233926 6.203489 321 V 4.386788 7.163395 322 V 4.453030 6.985373 323 V 4.461679 7.053386 324 V 4.495345 6.951890 325 V 4.519757 7.390636 326 V 4.539269 7.097767 327 V 4.635200 7.341996 328 V 4.795893 7.672948 329 V 4.936163 11.701373 330 V 4.960011 9.566287 331 V 4.986162 9.199484 332 V 5.007749 8.770559 333 V 5.291656 11.729150 334 V 5.426892 11.540782 335 V 5.980266 12.281827 336 V 6.045093 12.263889 337 V 6.809932 10.202366 338 V 6.832156 10.218363 339 V 6.860762 10.262373 340 V 6.896351 10.297936 341 V 7.041624 10.445691 342 V 7.065529 10.466516 343 V 7.161830 10.602727 344 V 7.182908 10.625543 345 V 7.231820 10.620779 346 V 7.288625 10.668895 347 V 23.669447 60.278624 348 V 23.792133 60.315630 349 V 23.881065 60.295286 350 V 23.907867 60.343650 351 V 23.957157 60.332330 352 V 23.982341 60.380066 353 V 24.009851 60.392859 354 V 24.057916 60.378609 355 V 24.068321 60.389683 356 V 24.103081 60.449124 357 V 24.198693 60.492743 358 V 50.004730 123.686321 359 V 50.020970 123.686076 Total kinetic energy from orbitals= 5.735037705691D+02 Exact polarizability: 152.746 0.000 143.739 4.718 0.000 92.224 Approx polarizability: 253.924 0.000 306.020 -4.830 0.000 155.634 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -464.3080 -21.9866 -12.9868 -7.9100 -0.0003 0.0000 Low frequencies --- 0.0003 73.0005 95.6908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.4697869 17.4600352 26.6252812 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 -- -464.3079 72.6718 95.6900 Red. masses -- 9.9114 4.1482 8.1675 Frc consts -- 1.2589 0.0129 0.0441 IR Inten -- 0.8010 0.5734 11.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.05 -0.25 0.01 0.07 0.20 0.02 0.00 -0.06 2 6 -0.01 0.07 -0.04 0.01 -0.08 0.12 0.02 0.00 -0.05 3 6 -0.01 -0.07 -0.04 -0.01 -0.08 -0.12 0.02 0.00 -0.05 4 6 0.35 -0.05 -0.25 -0.01 0.07 -0.20 0.02 0.00 -0.06 5 1 -0.08 0.03 0.07 0.03 -0.20 0.23 0.02 0.00 -0.05 6 1 0.12 -0.04 -0.10 -0.05 0.12 -0.36 0.05 0.00 -0.07 7 1 0.12 0.04 -0.10 0.05 0.12 0.36 0.05 0.00 -0.07 8 1 -0.08 -0.03 0.07 -0.03 -0.20 -0.23 0.02 0.00 -0.05 9 6 -0.32 -0.10 0.31 0.00 -0.01 0.00 0.04 0.00 -0.03 10 1 0.08 0.04 -0.02 -0.08 -0.01 0.04 0.03 -0.01 -0.02 11 6 -0.32 0.10 0.31 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.08 -0.04 -0.02 0.08 -0.01 -0.04 0.03 0.01 -0.02 13 6 -0.04 -0.02 0.03 0.01 -0.03 -0.07 -0.01 -0.02 0.03 14 6 -0.04 0.02 0.03 -0.01 -0.03 0.07 -0.01 0.02 0.03 15 8 0.02 0.00 -0.01 -0.05 -0.02 0.16 -0.23 0.06 0.32 16 8 0.02 0.00 -0.01 0.05 -0.02 -0.16 -0.23 -0.06 0.32 17 6 0.02 0.00 0.01 0.00 0.23 0.00 0.03 0.00 -0.06 18 6 -0.01 0.00 -0.02 0.00 -0.06 0.03 0.19 0.00 -0.25 19 1 0.02 0.00 -0.06 -0.01 -0.07 0.06 0.28 0.00 -0.37 20 6 -0.01 0.00 -0.02 0.00 -0.06 -0.03 0.19 0.00 -0.25 21 1 0.02 0.00 -0.06 0.01 -0.07 -0.06 0.28 0.00 -0.37 22 1 -0.17 0.00 -0.16 0.00 0.37 0.00 0.04 0.00 -0.05 23 1 -0.04 0.00 0.18 0.00 0.30 0.00 0.04 0.00 -0.07 4 5 6 A A A Frequencies -- 112.6995 156.9528 170.5588 Red. masses -- 4.8430 5.0253 7.2750 Frc consts -- 0.0362 0.0729 0.1247 IR Inten -- 2.4690 0.0923 3.4792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.02 0.07 0.17 0.00 -0.03 0.20 0.17 -0.18 2 6 -0.13 0.15 0.02 0.09 0.00 0.08 0.08 0.15 -0.08 3 6 0.13 0.15 -0.02 0.09 0.00 0.08 -0.08 0.15 0.08 4 6 0.25 -0.02 -0.07 0.17 0.00 -0.03 -0.20 0.17 0.18 5 1 -0.25 0.25 0.03 0.03 0.00 0.13 0.15 0.15 -0.15 6 1 0.37 -0.05 -0.05 0.20 0.00 -0.05 -0.12 0.16 0.13 7 1 -0.37 -0.05 0.05 0.20 0.00 -0.05 0.12 0.16 -0.13 8 1 0.25 0.25 -0.03 0.03 0.00 0.13 -0.15 0.15 0.15 9 6 0.05 -0.09 -0.02 0.03 0.00 -0.17 -0.09 -0.16 0.13 10 1 0.01 -0.12 0.02 0.03 -0.01 -0.16 0.03 -0.21 0.10 11 6 -0.05 -0.09 0.02 0.03 0.00 -0.17 0.09 -0.16 -0.13 12 1 -0.01 -0.12 -0.02 0.03 0.01 -0.16 -0.03 -0.21 -0.10 13 6 0.06 -0.02 -0.01 -0.08 -0.01 -0.03 0.07 -0.10 0.05 14 6 -0.06 -0.02 0.01 -0.08 0.01 -0.03 -0.07 -0.10 -0.05 15 8 -0.19 -0.01 0.03 -0.12 0.02 0.05 -0.20 -0.07 0.07 16 8 0.19 -0.01 -0.03 -0.12 -0.02 0.05 0.20 -0.07 -0.07 17 6 0.00 -0.07 0.00 0.24 0.00 -0.06 0.00 0.13 0.00 18 6 -0.02 0.04 -0.01 -0.19 0.00 0.11 -0.03 -0.05 -0.03 19 1 -0.04 0.07 -0.01 -0.29 0.00 0.25 -0.06 0.01 -0.05 20 6 0.02 0.04 0.01 -0.19 0.00 0.11 0.03 -0.05 0.03 21 1 0.04 0.07 0.01 -0.29 0.00 0.25 0.06 0.01 0.05 22 1 0.00 0.14 0.00 0.31 0.00 -0.01 0.00 -0.15 0.00 23 1 0.00 -0.28 0.00 0.26 0.00 -0.13 0.00 0.27 0.00 7 8 9 A A A Frequencies -- 258.8260 273.1585 418.0171 Red. masses -- 3.6829 4.2928 8.8656 Frc consts -- 0.1454 0.1887 0.9127 IR Inten -- 1.3214 0.1725 24.9769 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.12 0.01 0.03 0.00 0.00 0.00 0.05 2 6 0.23 0.00 -0.12 0.01 0.03 0.00 0.02 0.01 0.00 3 6 0.23 0.00 -0.12 -0.01 0.03 0.00 0.02 -0.01 0.00 4 6 0.03 0.00 0.12 -0.01 0.03 0.00 0.00 0.00 0.05 5 1 0.42 0.00 -0.32 0.01 0.03 -0.01 0.08 0.01 -0.05 6 1 0.01 0.00 0.13 -0.02 0.03 0.01 -0.03 0.00 0.08 7 1 0.01 0.00 0.13 0.02 0.03 -0.01 -0.03 0.00 0.08 8 1 0.42 0.00 -0.32 -0.01 0.03 0.01 0.08 -0.01 -0.05 9 6 -0.03 0.01 0.03 0.03 -0.01 -0.01 -0.12 -0.05 -0.13 10 1 -0.09 0.00 0.07 0.00 0.00 0.00 -0.20 0.01 -0.13 11 6 -0.03 -0.01 0.03 -0.03 -0.01 0.01 -0.12 0.05 -0.13 12 1 -0.09 0.00 0.07 0.00 0.00 0.00 -0.20 -0.01 -0.13 13 6 -0.05 -0.01 -0.02 0.11 -0.01 -0.11 -0.03 -0.07 -0.12 14 6 -0.05 0.01 -0.02 -0.11 -0.01 0.11 -0.03 0.07 -0.12 15 8 -0.09 0.01 -0.05 0.04 -0.05 -0.09 0.32 0.07 0.24 16 8 -0.09 -0.01 -0.05 -0.04 -0.05 0.09 0.32 -0.07 0.24 17 6 -0.08 0.00 0.17 0.00 0.03 0.00 -0.10 0.00 0.10 18 6 -0.04 0.00 -0.03 -0.20 0.01 0.25 -0.20 -0.02 -0.16 19 1 -0.03 -0.01 -0.03 -0.37 0.02 0.46 -0.25 -0.04 -0.09 20 6 -0.04 0.00 -0.03 0.20 0.01 -0.25 -0.20 0.02 -0.16 21 1 -0.03 0.01 -0.03 0.37 0.02 -0.46 -0.25 0.04 -0.09 22 1 -0.18 0.00 0.09 0.00 0.02 0.00 -0.21 0.00 0.01 23 1 -0.12 0.00 0.28 0.00 0.03 0.00 -0.14 0.00 0.22 10 11 12 A A A Frequencies -- 443.6875 448.8389 478.6319 Red. masses -- 5.2968 7.8889 4.9585 Frc consts -- 0.6143 0.9364 0.6693 IR Inten -- 1.8350 1.3582 0.8084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.03 0.00 -0.03 0.03 0.01 -0.02 2 6 -0.10 -0.03 0.08 -0.05 0.00 0.04 -0.02 -0.01 0.03 3 6 0.10 -0.03 -0.08 -0.05 0.00 0.04 0.02 -0.01 -0.03 4 6 0.01 -0.06 0.02 0.03 0.00 -0.03 -0.03 0.01 0.02 5 1 -0.21 -0.01 0.17 -0.14 0.00 0.13 -0.03 -0.02 0.05 6 1 0.10 -0.07 -0.03 0.00 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.10 -0.07 0.03 0.00 0.00 -0.01 0.02 0.01 0.00 8 1 0.21 -0.01 -0.17 -0.14 0.00 0.13 0.03 -0.02 -0.05 9 6 -0.22 -0.07 0.26 0.17 -0.03 0.08 -0.18 -0.05 -0.09 10 1 -0.19 -0.18 0.32 0.09 0.15 0.01 -0.30 0.15 -0.17 11 6 0.22 -0.07 -0.26 0.17 0.03 0.08 0.18 -0.05 0.09 12 1 0.19 -0.18 -0.32 0.09 -0.15 0.01 0.30 0.15 0.17 13 6 -0.06 0.05 0.07 0.07 -0.30 -0.03 -0.16 0.01 -0.15 14 6 0.06 0.05 -0.07 0.07 0.30 -0.03 0.16 0.01 0.15 15 8 0.07 0.07 0.09 -0.06 0.33 -0.08 -0.13 0.01 -0.11 16 8 -0.07 0.07 -0.09 -0.06 -0.33 -0.08 0.13 0.01 0.11 17 6 0.00 -0.08 0.00 -0.10 0.00 0.04 0.00 0.01 0.00 18 6 -0.05 0.08 0.07 -0.06 0.03 -0.02 0.16 0.03 0.13 19 1 -0.12 0.09 0.15 -0.07 -0.17 0.21 0.29 -0.22 0.23 20 6 0.05 0.08 -0.07 -0.06 -0.03 -0.02 -0.16 0.03 -0.13 21 1 0.12 0.09 -0.15 -0.07 0.17 0.21 -0.29 -0.22 -0.23 22 1 0.00 -0.06 0.00 -0.29 0.00 -0.10 0.00 -0.06 0.00 23 1 0.00 -0.09 0.00 -0.17 0.00 0.23 0.00 0.03 0.00 13 14 15 A A A Frequencies -- 480.8435 565.6850 589.5206 Red. masses -- 2.2830 2.8856 2.1647 Frc consts -- 0.3110 0.5440 0.4432 IR Inten -- 0.1789 0.1699 0.7690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.09 0.02 -0.10 0.03 -0.01 -0.02 2 6 0.02 0.00 -0.07 -0.15 0.01 0.18 0.02 0.00 0.02 3 6 0.02 0.00 -0.07 0.15 0.01 -0.18 0.02 0.00 0.02 4 6 -0.08 0.00 0.04 -0.09 0.02 0.10 0.03 0.01 -0.02 5 1 0.09 -0.01 -0.13 -0.38 -0.01 0.43 -0.02 0.00 0.06 6 1 -0.10 0.00 0.05 -0.08 0.02 0.07 0.04 0.01 -0.02 7 1 -0.10 0.00 0.05 0.08 0.02 -0.07 0.04 -0.01 -0.02 8 1 0.09 0.01 -0.13 0.38 -0.01 -0.43 -0.02 0.00 0.06 9 6 -0.04 -0.01 0.09 0.04 0.05 -0.03 0.05 0.01 -0.05 10 1 -0.05 0.03 0.07 0.08 0.09 -0.09 0.15 0.01 -0.11 11 6 -0.04 0.01 0.09 -0.04 0.05 0.03 0.05 -0.01 -0.05 12 1 -0.05 -0.03 0.07 -0.08 0.09 0.09 0.15 -0.01 -0.11 13 6 -0.05 -0.06 0.05 0.05 -0.01 -0.01 -0.12 -0.03 0.15 14 6 -0.05 0.06 0.05 -0.05 -0.01 0.01 -0.12 0.03 0.15 15 8 0.04 0.05 -0.01 -0.02 -0.01 -0.02 0.04 0.00 -0.04 16 8 0.04 -0.05 -0.01 0.02 -0.01 0.02 0.04 0.00 -0.04 17 6 0.18 0.00 -0.10 0.00 -0.02 0.00 -0.02 0.00 0.00 18 6 -0.03 0.00 -0.02 -0.01 -0.05 -0.04 -0.04 0.00 -0.01 19 1 0.05 -0.03 -0.10 -0.01 -0.02 -0.06 0.34 -0.02 -0.50 20 6 -0.03 0.00 -0.02 0.01 -0.05 0.04 -0.04 0.00 -0.01 21 1 0.05 0.03 -0.10 0.01 -0.02 0.06 0.34 0.02 -0.50 22 1 0.58 0.00 0.21 0.00 -0.27 0.00 -0.16 0.00 -0.11 23 1 0.33 0.00 -0.52 0.00 0.11 0.00 -0.08 0.00 0.15 16 17 18 A A A Frequencies -- 629.1604 755.8149 769.8647 Red. masses -- 5.9158 4.1857 3.5885 Frc consts -- 1.3797 1.4088 1.2531 IR Inten -- 0.3045 17.6738 0.2995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.00 -0.08 0.00 -0.03 0.01 0.01 2 6 0.01 -0.02 -0.03 0.07 -0.02 0.01 -0.02 -0.02 -0.01 3 6 -0.01 -0.02 0.03 0.07 0.02 0.01 0.02 -0.02 0.01 4 6 0.05 -0.02 -0.03 0.00 0.08 0.00 0.03 0.01 -0.01 5 1 0.05 -0.01 -0.08 -0.21 0.02 0.26 0.02 -0.01 -0.07 6 1 0.00 -0.03 0.02 0.00 0.05 0.09 -0.12 0.01 0.10 7 1 0.00 -0.03 -0.02 0.00 -0.05 0.09 0.12 0.01 -0.10 8 1 -0.05 -0.01 0.08 -0.21 -0.02 0.26 -0.02 -0.01 0.07 9 6 -0.03 0.24 0.14 0.15 0.06 0.17 -0.08 0.18 0.06 10 1 -0.08 0.21 0.20 0.02 0.12 0.22 -0.31 0.35 0.08 11 6 0.03 0.24 -0.14 0.15 -0.06 0.17 0.08 0.18 -0.06 12 1 0.08 0.21 -0.20 0.02 -0.12 0.22 0.31 0.35 -0.08 13 6 -0.01 0.04 0.08 0.00 0.07 0.00 0.03 -0.12 -0.06 14 6 0.01 0.04 -0.08 0.00 -0.07 0.00 -0.03 -0.12 0.06 15 8 -0.14 0.06 -0.08 0.00 -0.08 0.01 -0.02 -0.16 0.00 16 8 0.14 0.06 0.08 0.00 0.08 0.01 0.02 -0.16 0.00 17 6 0.00 -0.03 0.00 -0.01 0.00 -0.18 0.00 -0.01 0.00 18 6 -0.05 -0.29 0.02 -0.15 -0.02 -0.15 0.00 0.13 -0.05 19 1 -0.04 -0.40 0.12 -0.27 -0.09 0.06 -0.06 0.31 -0.17 20 6 0.05 -0.29 -0.02 -0.15 0.02 -0.15 0.00 0.13 0.05 21 1 0.04 -0.40 -0.12 -0.27 0.09 0.06 0.06 0.31 0.17 22 1 0.00 0.12 0.00 -0.21 0.00 -0.32 0.00 0.12 0.00 23 1 0.00 -0.10 0.00 -0.11 0.00 0.08 0.00 -0.09 0.00 19 20 21 A A A Frequencies -- 778.1126 805.5994 807.4638 Red. masses -- 1.9940 5.0277 1.7815 Frc consts -- 0.7113 1.9225 0.6843 IR Inten -- 22.6962 0.9030 40.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.04 0.05 -0.03 0.01 -0.01 -0.10 -0.01 2 6 -0.08 0.00 0.01 0.07 0.05 0.03 0.01 -0.02 0.10 3 6 -0.08 0.00 0.01 -0.07 0.05 -0.03 0.01 0.02 0.10 4 6 0.00 -0.07 -0.04 -0.05 -0.03 -0.01 -0.01 0.10 -0.01 5 1 0.25 -0.02 -0.31 -0.02 -0.02 0.19 0.31 0.15 -0.38 6 1 0.24 -0.04 -0.36 0.24 -0.06 -0.14 0.31 0.09 -0.18 7 1 0.24 0.04 -0.36 -0.24 -0.06 0.14 0.31 -0.09 -0.18 8 1 0.25 0.02 -0.31 0.02 -0.02 -0.19 0.31 -0.15 -0.38 9 6 0.08 0.02 0.04 0.05 0.08 -0.10 -0.03 0.01 0.01 10 1 0.13 0.05 -0.01 0.13 0.12 -0.18 -0.17 -0.02 0.11 11 6 0.08 -0.02 0.04 -0.05 0.08 0.10 -0.03 -0.01 0.01 12 1 0.13 -0.05 -0.01 -0.13 0.12 0.18 -0.17 0.02 0.11 13 6 0.01 0.03 0.01 -0.22 -0.09 0.26 0.00 -0.01 0.00 14 6 0.01 -0.03 0.01 0.22 -0.09 -0.26 0.00 0.01 0.00 15 8 0.00 -0.03 0.00 -0.06 -0.05 0.06 0.01 0.02 0.00 16 8 0.00 0.03 0.00 0.06 -0.05 -0.06 0.01 -0.02 0.00 17 6 0.00 0.00 0.16 0.00 -0.03 0.00 -0.05 0.00 -0.13 18 6 -0.06 -0.01 -0.05 -0.06 0.07 0.11 0.02 0.00 0.02 19 1 -0.07 -0.04 -0.02 -0.21 0.13 0.23 0.03 0.01 0.00 20 6 -0.06 0.01 -0.05 0.06 0.07 -0.11 0.02 0.00 0.02 21 1 -0.07 0.04 -0.02 0.21 0.13 -0.23 0.03 -0.01 0.00 22 1 0.21 0.00 0.31 0.00 -0.18 0.00 -0.09 0.00 -0.16 23 1 0.10 0.00 -0.10 0.00 0.13 0.00 -0.09 0.00 -0.06 22 23 24 A A A Frequencies -- 811.2442 847.7211 855.1786 Red. masses -- 2.3747 1.8014 1.4180 Frc consts -- 0.9208 0.7627 0.6110 IR Inten -- 2.9104 6.4904 4.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.05 0.02 -0.01 0.08 0.00 -0.03 0.01 2 6 0.13 0.11 0.04 0.05 0.09 0.11 0.00 0.00 0.02 3 6 -0.13 0.11 -0.04 -0.05 0.09 -0.11 0.00 0.00 0.02 4 6 -0.07 -0.08 -0.05 -0.02 -0.01 -0.08 0.00 0.03 0.01 5 1 0.05 0.02 0.22 0.22 0.02 0.00 0.07 0.05 -0.10 6 1 0.49 -0.12 -0.31 -0.41 -0.07 0.44 -0.10 0.03 0.10 7 1 -0.49 -0.12 0.31 0.41 -0.07 -0.44 -0.10 -0.03 0.10 8 1 -0.05 0.02 -0.22 -0.22 0.02 0.00 0.07 -0.05 -0.10 9 6 -0.04 0.02 0.03 0.03 -0.01 0.01 -0.02 -0.01 -0.02 10 1 -0.01 0.07 -0.02 -0.11 -0.09 0.14 0.36 0.07 -0.29 11 6 0.04 0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.01 -0.02 12 1 0.01 0.07 0.02 0.11 -0.09 -0.14 0.36 -0.07 -0.29 13 6 0.06 0.01 -0.07 -0.01 0.00 0.01 -0.05 -0.01 0.07 14 6 -0.06 0.01 0.07 0.01 0.00 -0.01 -0.05 0.01 0.07 15 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.00 -0.09 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 18 6 0.01 -0.01 -0.04 0.02 0.00 0.01 0.05 0.00 -0.07 19 1 0.03 0.01 -0.09 0.03 -0.03 0.03 -0.27 -0.01 0.38 20 6 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.05 0.00 -0.07 21 1 -0.03 0.01 0.09 -0.03 -0.03 -0.03 -0.27 0.01 0.38 22 1 0.00 -0.18 0.00 0.00 0.11 0.00 0.02 0.00 0.02 23 1 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 25 26 27 A A A Frequencies -- 897.1161 909.6587 930.6955 Red. masses -- 1.4129 1.8848 2.5723 Frc consts -- 0.6700 0.9189 1.3128 IR Inten -- 37.0510 3.5659 18.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 0.15 0.04 0.01 0.02 -0.03 2 6 -0.03 0.02 0.03 -0.07 0.00 0.01 0.02 -0.01 -0.05 3 6 -0.03 -0.02 0.03 -0.07 0.00 0.01 -0.02 -0.01 0.05 4 6 0.01 0.03 0.01 0.01 -0.15 0.04 -0.01 0.02 0.03 5 1 0.12 0.09 -0.20 0.28 -0.15 -0.20 -0.20 -0.03 0.20 6 1 -0.22 0.00 0.29 -0.02 -0.20 0.27 0.10 0.03 -0.08 7 1 -0.22 0.00 0.29 -0.02 0.20 0.27 -0.10 0.03 0.08 8 1 0.12 -0.09 -0.20 0.28 0.15 -0.20 0.20 -0.03 -0.20 9 6 0.00 -0.02 0.03 0.01 0.01 0.00 0.16 0.04 0.09 10 1 0.34 0.11 -0.25 -0.10 -0.05 0.10 -0.07 -0.22 0.41 11 6 0.00 0.02 0.03 0.01 -0.01 0.00 -0.16 0.04 -0.09 12 1 0.34 -0.11 -0.25 -0.10 0.05 0.10 0.07 -0.22 -0.41 13 6 0.06 0.02 -0.07 -0.01 0.00 0.02 0.00 -0.01 -0.01 14 6 0.06 -0.02 -0.07 -0.01 0.00 0.02 0.00 -0.01 0.01 15 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.00 16 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.00 17 6 -0.02 0.00 -0.04 0.09 0.00 -0.11 0.00 0.00 0.00 18 6 -0.05 0.00 0.03 0.01 0.00 -0.02 0.14 0.05 0.09 19 1 0.17 -0.02 -0.25 -0.05 -0.01 0.07 0.22 -0.13 0.16 20 6 -0.05 0.00 0.03 0.01 0.00 -0.02 -0.14 0.05 -0.09 21 1 0.17 0.02 -0.25 -0.05 0.01 0.07 -0.22 -0.13 -0.16 22 1 0.04 0.00 0.01 -0.30 0.00 -0.40 0.00 -0.15 0.00 23 1 -0.01 0.00 -0.07 -0.07 0.00 0.31 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 964.3749 974.9489 979.5010 Red. masses -- 1.4715 1.6467 1.8066 Frc consts -- 0.8063 0.9222 1.0212 IR Inten -- 14.7219 0.7023 1.5325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 -0.01 0.13 0.01 -0.04 -0.08 -0.03 2 6 0.08 0.00 -0.08 0.00 -0.03 0.04 -0.02 0.03 -0.01 3 6 -0.08 0.00 0.08 0.00 -0.03 -0.04 -0.02 -0.03 -0.01 4 6 0.03 0.04 -0.02 0.01 0.13 -0.01 -0.04 0.08 -0.03 5 1 -0.36 -0.13 0.50 0.25 -0.18 -0.06 0.02 0.11 -0.13 6 1 -0.16 0.04 0.15 0.08 0.18 -0.23 -0.33 0.19 -0.23 7 1 0.16 0.04 -0.15 -0.08 0.18 0.23 -0.33 -0.19 -0.23 8 1 0.36 -0.13 -0.50 -0.25 -0.18 0.06 0.02 -0.11 -0.13 9 6 -0.04 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 10 1 -0.07 0.01 -0.02 -0.05 -0.01 0.03 -0.04 0.02 0.02 11 6 0.04 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 12 1 0.07 0.01 0.02 0.05 -0.01 -0.03 -0.04 -0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 0.00 -0.13 0.00 0.21 0.00 0.09 18 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.05 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.00 -0.01 20 6 0.03 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.05 0.03 0.04 0.02 0.01 0.01 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.47 0.00 -0.24 0.00 -0.25 23 1 0.00 -0.21 0.00 0.00 -0.58 0.00 0.03 0.00 0.59 31 32 33 A A A Frequencies -- 998.0215 1026.7021 1032.1174 Red. masses -- 1.3609 1.2750 1.3013 Frc consts -- 0.7986 0.7919 0.8167 IR Inten -- 1.4698 0.0079 0.4316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.05 -0.02 0.05 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.04 -0.15 0.15 0.02 -0.05 0.05 0.00 0.01 -0.01 6 1 0.37 -0.03 -0.23 -0.06 0.01 0.05 0.01 0.00 -0.01 7 1 0.37 0.03 -0.23 0.06 0.01 -0.05 -0.01 0.00 0.01 8 1 -0.04 0.15 0.15 -0.02 -0.05 -0.05 0.00 0.01 0.01 9 6 -0.04 0.02 0.04 -0.02 0.01 0.07 0.01 0.00 -0.02 10 1 0.23 0.26 -0.28 0.55 0.10 -0.32 -0.13 -0.04 0.09 11 6 -0.04 -0.02 0.04 0.02 0.01 -0.07 -0.01 0.00 0.02 12 1 0.23 -0.26 -0.28 -0.55 0.10 0.32 0.13 -0.04 -0.09 13 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 0.01 14 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.00 -0.01 15 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 17 6 0.05 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.02 0.03 0.02 0.06 -0.08 -0.01 0.08 19 1 0.02 0.07 -0.05 0.19 -0.06 -0.07 0.38 0.00 -0.56 20 6 0.01 -0.01 0.02 -0.03 0.02 -0.06 0.08 -0.01 -0.08 21 1 0.02 -0.07 -0.05 -0.19 -0.06 0.07 -0.38 0.00 0.56 22 1 -0.14 0.00 -0.18 0.00 0.11 0.00 0.00 -0.03 0.00 23 1 -0.03 0.00 0.17 0.00 -0.16 0.00 0.00 0.04 0.00 34 35 36 A A A Frequencies -- 1068.4206 1086.8120 1092.5658 Red. masses -- 1.5574 1.2164 1.3301 Frc consts -- 1.0475 0.8465 0.9354 IR Inten -- 45.7988 0.1796 22.0653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.03 0.03 -0.07 0.03 -0.03 0.04 2 6 0.02 0.01 0.04 0.02 -0.03 0.04 -0.06 0.02 -0.06 3 6 0.02 -0.01 0.04 -0.02 -0.03 -0.04 -0.06 -0.02 -0.06 4 6 0.01 -0.03 -0.05 0.03 0.03 0.07 0.03 0.03 0.04 5 1 0.11 -0.05 0.01 0.21 -0.30 0.12 -0.30 0.39 -0.20 6 1 -0.28 0.01 0.01 0.39 -0.09 0.33 0.29 -0.06 0.25 7 1 -0.28 -0.01 0.01 -0.39 -0.09 -0.33 0.29 0.06 0.25 8 1 0.11 0.05 0.01 -0.21 -0.30 -0.12 -0.30 -0.39 -0.20 9 6 0.04 0.06 0.02 0.00 0.00 0.00 0.03 0.00 0.00 10 1 -0.22 0.43 -0.06 -0.04 -0.01 0.02 -0.07 0.08 0.02 11 6 0.04 -0.06 0.02 0.00 0.00 0.00 0.03 0.00 0.00 12 1 -0.22 -0.43 -0.06 0.04 -0.01 -0.02 -0.07 -0.08 0.02 13 6 -0.08 -0.01 -0.05 0.00 0.00 0.00 -0.04 0.00 -0.01 14 6 -0.08 0.01 -0.05 0.00 0.00 0.00 -0.04 0.00 -0.01 15 8 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.04 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 18 6 0.05 0.02 0.03 0.00 0.00 0.00 0.02 0.01 0.01 19 1 -0.12 0.34 -0.07 0.00 0.00 0.00 -0.08 0.19 -0.04 20 6 0.05 -0.02 0.03 0.00 0.00 0.00 0.02 -0.01 0.01 21 1 -0.12 -0.34 -0.07 0.00 0.00 0.00 -0.08 -0.19 -0.04 22 1 0.04 0.00 0.06 0.00 0.38 0.00 0.01 0.00 0.02 23 1 0.00 0.00 -0.10 0.00 0.03 0.00 0.02 0.00 0.07 37 38 39 A A A Frequencies -- 1122.2043 1130.8956 1152.1784 Red. masses -- 2.1628 1.1678 1.1432 Frc consts -- 1.6048 0.8800 0.8942 IR Inten -- 1.4356 4.5879 19.2286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.00 0.07 0.00 -0.03 -0.02 0.01 0.01 2 6 0.09 0.14 0.06 0.00 0.00 0.00 0.01 0.01 0.01 3 6 0.09 -0.14 0.06 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 -0.06 -0.13 0.00 -0.07 0.00 0.03 -0.02 -0.01 0.01 5 1 -0.17 0.55 -0.06 -0.09 0.11 -0.02 0.04 -0.04 0.03 6 1 -0.10 -0.07 -0.27 -0.01 0.04 -0.21 -0.02 0.02 -0.09 7 1 -0.10 0.07 -0.27 0.01 0.04 0.21 -0.02 -0.02 -0.09 8 1 -0.17 -0.55 -0.06 0.09 0.11 0.02 0.04 0.04 0.03 9 6 -0.01 0.01 0.00 0.01 0.00 -0.02 0.01 -0.06 0.01 10 1 0.05 0.00 -0.04 -0.05 -0.02 0.03 0.20 -0.36 0.10 11 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.06 0.01 12 1 0.05 0.00 -0.04 0.05 -0.02 -0.03 0.20 0.36 0.10 13 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 14 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 6 -0.02 0.00 -0.05 0.00 -0.06 0.00 0.00 0.00 -0.02 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.04 -0.09 0.02 0.01 -0.01 0.01 -0.22 0.47 -0.17 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.04 0.09 0.02 -0.01 -0.01 -0.01 -0.22 -0.47 -0.17 22 1 -0.06 0.00 -0.08 0.00 0.79 0.00 -0.02 0.00 -0.03 23 1 -0.02 0.00 -0.08 0.00 -0.46 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1231.2571 1288.6123 1302.1739 Red. masses -- 2.1633 1.8162 2.8234 Frc consts -- 1.9323 1.7769 2.8207 IR Inten -- 0.8231 1.7102 209.3898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.07 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.00 -0.01 0.05 0.00 0.05 0.01 -0.01 0.00 3 6 0.00 0.00 0.01 -0.05 0.00 -0.05 0.01 0.01 0.00 4 6 0.01 0.00 -0.01 0.01 -0.07 0.03 -0.01 0.00 -0.01 5 1 0.01 -0.01 -0.01 0.00 0.10 0.00 -0.02 0.02 0.00 6 1 0.00 0.00 0.02 0.01 -0.09 0.08 0.04 -0.03 0.04 7 1 0.00 0.00 -0.02 -0.01 -0.09 -0.08 0.04 0.03 0.04 8 1 -0.01 -0.01 0.01 0.00 0.10 0.00 -0.02 -0.02 0.00 9 6 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 0.04 -0.05 10 1 -0.35 0.34 -0.10 -0.03 0.01 0.01 -0.23 0.33 -0.16 11 6 0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 -0.04 -0.05 12 1 0.35 0.34 0.10 0.03 0.01 -0.01 -0.23 -0.33 -0.16 13 6 0.16 0.00 0.14 0.00 0.00 0.00 0.20 0.01 0.16 14 6 -0.16 0.00 -0.14 0.00 0.00 0.00 0.20 -0.01 0.16 15 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 16 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.23 0.00 0.01 0.00 0.01 18 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 19 1 0.23 -0.34 0.17 0.01 -0.01 0.00 -0.24 0.37 -0.19 20 6 -0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 21 1 -0.23 -0.34 -0.17 -0.01 -0.01 0.00 -0.24 -0.37 -0.19 22 1 0.00 -0.06 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 23 1 0.00 0.05 0.00 0.00 -0.88 0.00 0.00 0.00 0.03 43 44 45 A A A Frequencies -- 1316.7213 1362.1521 1376.9547 Red. masses -- 1.4747 2.9304 1.5724 Frc consts -- 1.5064 3.2036 1.7565 IR Inten -- 0.1925 11.3857 2.4855 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.09 0.11 -0.03 0.17 0.00 0.00 -0.01 2 6 0.00 -0.07 0.00 -0.08 0.12 -0.06 0.01 0.00 0.00 3 6 0.00 -0.07 0.00 -0.08 -0.12 -0.06 -0.01 0.00 0.00 4 6 -0.07 0.07 -0.09 0.11 0.03 0.17 0.00 0.00 0.01 5 1 -0.26 0.36 -0.18 0.06 -0.13 0.04 -0.01 0.01 0.00 6 1 0.33 -0.11 0.35 -0.21 0.24 -0.45 -0.01 0.01 -0.01 7 1 -0.33 -0.11 -0.35 -0.21 -0.24 -0.45 0.01 0.01 0.01 8 1 0.26 0.36 0.18 0.06 0.13 0.04 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.04 -0.10 -0.02 0.08 -0.07 0.07 10 1 0.02 0.00 -0.01 -0.19 0.18 -0.08 -0.20 0.53 -0.16 11 6 0.00 0.00 0.00 0.04 0.10 -0.02 -0.08 -0.07 -0.07 12 1 -0.02 0.00 0.01 -0.19 -0.18 -0.08 0.20 0.53 0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 0.01 15 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 16 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 17 6 0.00 -0.02 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.04 0.03 19 1 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.14 0.32 -0.10 20 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.04 -0.03 21 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.14 0.32 0.10 22 1 0.00 -0.08 0.00 0.06 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.09 0.00 -0.07 0.00 -0.11 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1390.3128 1441.6870 1473.1520 Red. masses -- 2.1207 3.6264 1.2776 Frc consts -- 2.4152 4.4409 1.6335 IR Inten -- 0.1070 9.0685 16.3555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.11 0.02 0.08 0.02 0.02 0.02 2 6 -0.01 0.00 0.00 -0.05 -0.06 -0.03 0.00 -0.09 0.00 3 6 0.01 0.00 0.00 -0.05 0.06 -0.03 0.00 0.09 0.00 4 6 0.00 0.00 -0.01 0.11 -0.02 0.08 0.02 -0.02 0.02 5 1 0.01 -0.02 0.00 -0.14 0.08 -0.11 -0.10 0.08 -0.08 6 1 0.00 -0.01 0.01 -0.26 0.13 -0.24 -0.09 0.03 -0.08 7 1 0.00 -0.01 -0.01 -0.26 -0.13 -0.24 -0.09 -0.03 -0.08 8 1 -0.01 -0.02 0.00 -0.14 -0.08 -0.11 -0.10 -0.08 -0.08 9 6 -0.07 0.04 -0.06 -0.06 0.29 -0.01 0.00 -0.04 0.00 10 1 0.04 -0.28 0.08 0.31 -0.27 0.17 -0.03 0.03 -0.03 11 6 0.07 0.04 0.06 -0.06 -0.29 -0.01 0.00 0.04 0.00 12 1 -0.04 -0.28 -0.08 0.31 0.27 0.17 -0.03 -0.03 -0.03 13 6 0.09 0.00 0.05 0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.09 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.01 0.01 0.00 0.01 0.05 0.01 0.00 -0.01 0.00 16 8 -0.01 0.01 0.00 0.01 -0.05 0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.04 0.00 -0.04 0.02 0.00 0.07 18 6 0.12 -0.08 0.09 -0.01 0.03 0.00 0.00 0.00 0.00 19 1 -0.19 0.55 -0.15 0.01 0.02 0.00 0.00 0.00 -0.01 20 6 -0.12 -0.08 -0.09 -0.01 -0.03 0.00 0.00 0.00 0.00 21 1 0.19 0.55 0.15 0.01 -0.02 0.00 0.00 0.00 -0.01 22 1 0.00 -0.02 0.00 0.04 0.00 0.01 -0.52 0.00 -0.38 23 1 0.00 -0.01 0.00 -0.03 0.00 -0.06 0.25 0.00 -0.64 49 50 51 A A A Frequencies -- 1486.7836 1489.7717 1656.6325 Red. masses -- 3.0121 2.2287 7.8610 Frc consts -- 3.9230 2.9143 12.7110 IR Inten -- 15.0126 2.3926 28.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.11 -0.02 -0.06 -0.02 -0.01 0.00 0.00 2 6 -0.17 0.09 -0.14 -0.02 0.20 -0.01 0.00 -0.01 0.00 3 6 0.17 0.09 0.14 -0.02 -0.20 -0.01 0.00 0.01 0.00 4 6 -0.13 -0.04 -0.11 -0.02 0.06 -0.02 -0.01 0.00 0.00 5 1 0.15 -0.51 0.10 0.23 -0.20 0.17 -0.01 0.00 0.00 6 1 0.11 -0.17 0.14 0.20 -0.02 0.18 0.01 0.00 -0.01 7 1 -0.11 -0.17 -0.14 0.20 0.02 0.18 0.01 0.00 -0.01 8 1 -0.15 -0.51 -0.10 0.23 0.20 0.17 -0.01 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.09 -0.01 0.00 -0.03 0.00 10 1 -0.02 0.02 0.01 0.05 -0.06 0.06 -0.03 0.01 -0.01 11 6 -0.01 0.00 0.00 -0.01 -0.09 -0.01 0.00 0.03 0.00 12 1 0.02 0.02 -0.01 0.05 0.06 0.06 -0.03 -0.01 -0.01 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.10 -0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.10 -0.01 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.02 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.02 17 6 0.00 0.04 0.00 0.02 0.00 0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.52 -0.04 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.34 -0.11 0.26 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.52 -0.04 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.34 0.11 0.26 22 1 0.00 -0.08 0.00 -0.38 0.00 -0.24 0.01 0.00 0.00 23 1 0.00 -0.33 0.00 0.21 0.00 -0.48 -0.01 0.00 0.03 52 53 54 A A A Frequencies -- 1713.3919 1715.1801 3002.1477 Red. masses -- 9.7771 10.6734 1.0725 Frc consts -- 16.9112 18.5000 5.6952 IR Inten -- 72.9564 415.0196 11.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 0.02 0.04 -0.01 -0.02 0.01 0.01 0.01 7 1 -0.04 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.01 0.01 8 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.02 -0.07 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 10 1 -0.10 0.17 -0.06 -0.10 0.18 -0.08 0.00 0.00 0.00 11 6 0.02 0.07 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 12 1 -0.10 -0.17 -0.06 0.10 0.18 0.08 0.00 0.00 0.00 13 6 -0.05 0.49 0.03 -0.05 0.52 0.04 0.00 0.00 0.00 14 6 -0.05 -0.49 0.03 0.05 0.52 -0.04 0.00 0.00 0.00 15 8 0.03 0.30 -0.02 -0.03 -0.34 0.03 0.00 0.00 0.00 16 8 0.03 -0.30 -0.02 0.03 -0.34 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.07 18 6 -0.01 0.17 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 19 1 0.16 -0.20 0.14 -0.10 0.18 -0.08 0.00 0.00 0.00 20 6 -0.01 -0.17 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 21 1 0.16 0.20 0.14 0.10 0.18 0.08 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 0.61 0.00 -0.78 23 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.13 0.00 -0.02 55 56 57 A A A Frequencies -- 3143.3876 3164.1968 3182.5542 Red. masses -- 1.0885 1.0867 1.0981 Frc consts -- 6.3367 6.4103 6.5531 IR Inten -- 3.9112 2.6181 9.3857 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 19 1 0.00 0.00 0.00 -0.48 -0.38 -0.35 0.48 0.38 0.35 20 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 21 1 0.00 0.00 0.00 0.48 -0.38 0.35 0.48 -0.38 0.35 22 1 -0.05 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.93 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3187.3295 3190.7755 3199.6823 Red. masses -- 1.0878 1.0873 1.0920 Frc consts -- 6.5114 6.5222 6.5871 IR Inten -- 2.6333 0.6502 2.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 -0.37 -0.37 -0.36 0.09 0.09 0.09 6 1 0.00 -0.01 0.00 0.05 0.30 0.07 0.03 0.17 0.04 7 1 0.00 -0.01 0.00 -0.05 0.30 -0.07 0.03 -0.17 0.04 8 1 0.00 0.00 0.00 0.37 -0.37 0.36 0.09 -0.09 0.09 9 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.02 -0.03 -0.04 10 1 0.31 0.35 0.53 0.00 0.00 0.00 0.29 0.33 0.49 11 6 0.03 -0.03 0.05 0.00 0.00 0.00 -0.02 0.03 -0.04 12 1 -0.31 0.35 -0.53 0.00 0.00 0.00 0.29 -0.33 0.49 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 20 6 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 -0.03 0.03 -0.03 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 0.03 0.00 0.01 61 62 63 A A A Frequencies -- 3201.4863 3208.9605 3217.1607 Red. masses -- 1.0921 1.0949 1.1037 Frc consts -- 6.5950 6.6430 6.7306 IR Inten -- 2.7492 4.3327 3.9590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.01 -0.05 0.01 0.01 -0.04 0.01 2 6 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.03 -0.03 -0.03 3 6 -0.02 0.02 -0.02 0.02 -0.01 0.02 -0.03 0.03 -0.03 4 6 -0.01 -0.04 -0.01 -0.01 -0.05 -0.01 0.01 0.04 0.01 5 1 0.24 0.25 0.24 0.18 0.18 0.18 0.31 0.32 0.31 6 1 0.09 0.49 0.12 0.11 0.60 0.14 -0.08 -0.43 -0.10 7 1 0.09 -0.49 0.12 -0.11 0.60 -0.14 -0.08 0.43 -0.10 8 1 0.24 -0.25 0.24 -0.18 0.18 -0.18 0.31 -0.32 0.31 9 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.12 -0.18 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.10 0.12 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 23 1 0.04 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1591.146562020.195103025.27729 X 0.99985 0.00000 0.01722 Y 0.00000 1.00000 0.00000 Z -0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05443 0.04287 0.02863 Rotational constants (GHZ): 1.13424 0.89335 0.59655 1 imaginary frequencies ignored. Zero-point vibrational energy 472133.9 (Joules/Mol) 112.84270 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.56 137.68 162.15 225.82 245.40 (Kelvin) 372.39 393.01 601.43 638.37 645.78 688.64 691.83 813.89 848.19 905.22 1087.45 1107.66 1119.53 1159.08 1161.76 1167.20 1219.68 1230.41 1290.75 1308.79 1339.06 1387.52 1402.73 1409.28 1435.93 1477.19 1484.98 1537.22 1563.68 1571.96 1614.60 1627.10 1657.73 1771.50 1854.02 1873.54 1894.47 1959.83 1981.13 2000.35 2074.26 2119.53 2139.15 2143.45 2383.52 2465.19 2467.76 4319.42 4522.63 4552.57 4578.98 4585.85 4590.81 4603.62 4606.22 4616.97 4628.77 Zero-point correction= 0.179826 (Hartree/Particle) Thermal correction to Energy= 0.190114 Thermal correction to Enthalpy= 0.191059 Thermal correction to Gibbs Free Energy= 0.143701 Sum of electronic and zero-point Energies= -575.509996 Sum of electronic and thermal Energies= -575.499708 Sum of electronic and thermal Enthalpies= -575.498764 Sum of electronic and thermal Free Energies= -575.546121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.299 40.921 99.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.654 Vibrational 117.521 34.959 27.649 Vibration 1 0.599 1.967 4.080 Vibration 2 0.603 1.952 3.540 Vibration 3 0.607 1.939 3.222 Vibration 4 0.621 1.895 2.586 Vibration 5 0.626 1.879 2.429 Vibration 6 0.668 1.748 1.670 Vibration 7 0.676 1.723 1.576 Vibration 8 0.781 1.431 0.899 Vibration 9 0.803 1.375 0.815 Vibration 10 0.808 1.363 0.799 Vibration 11 0.835 1.297 0.714 Vibration 12 0.837 1.293 0.708 Vibration 13 0.922 1.105 0.513 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.798521D-66 -66.097714 -152.195610 Total V=0 0.413488D+17 16.616463 38.260819 Vib (Bot) 0.792450D-80 -80.101028 -184.439433 Vib (Bot) 1 0.283696D+01 0.452853 1.042732 Vib (Bot) 2 0.214646D+01 0.331724 0.763822 Vib (Bot) 3 0.181627D+01 0.259181 0.596786 Vib (Bot) 4 0.128926D+01 0.110341 0.254070 Vib (Bot) 5 0.118135D+01 0.072378 0.166656 Vib (Bot) 6 0.750866D+00 -0.124437 -0.286528 Vib (Bot) 7 0.706363D+00 -0.150972 -0.347627 Vib (Bot) 8 0.420689D+00 -0.376039 -0.865862 Vib (Bot) 9 0.388478D+00 -0.410634 -0.945519 Vib (Bot) 10 0.382428D+00 -0.417450 -0.961214 Vib (Bot) 11 0.349836D+00 -0.456135 -1.050290 Vib (Bot) 12 0.347568D+00 -0.458961 -1.056796 Vib (Bot) 13 0.273228D+00 -0.563475 -1.297450 Vib (Bot) 14 0.256016D+00 -0.591733 -1.362515 Vib (V=0) 0.410344D+03 2.613148 6.016995 Vib (V=0) 1 0.338068D+01 0.529004 1.218077 Vib (V=0) 2 0.270393D+01 0.431995 0.994706 Vib (V=0) 3 0.238384D+01 0.377277 0.868711 Vib (V=0) 4 0.188282D+01 0.274809 0.632772 Vib (V=0) 5 0.178280D+01 0.251103 0.578187 Vib (V=0) 6 0.140211D+01 0.146782 0.337977 Vib (V=0) 7 0.136542D+01 0.135266 0.311460 Vib (V=0) 8 0.115344D+01 0.061994 0.142746 Vib (V=0) 9 0.113318D+01 0.054298 0.125026 Vib (V=0) 10 0.112949D+01 0.052881 0.121762 Vib (V=0) 11 0.111023D+01 0.045414 0.104571 Vib (V=0) 12 0.110894D+01 0.044907 0.103401 Vib (V=0) 13 0.106978D+01 0.029296 0.067456 Vib (V=0) 14 0.106173D+01 0.026015 0.059903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.111630D+07 6.047781 13.925530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007695 0.000000399 0.000009965 2 6 0.000002572 0.000007883 0.000012019 3 6 0.000002508 -0.000007845 0.000012019 4 6 -0.000007579 -0.000000396 0.000009920 5 1 -0.000002569 0.000000351 0.000011049 6 1 0.000002508 0.000000666 0.000002500 7 1 0.000002517 -0.000000688 0.000002498 8 1 -0.000002572 -0.000000353 0.000011051 9 6 0.000011279 -0.000005912 -0.000000142 10 1 -0.000008205 -0.000000671 -0.000002041 11 6 0.000011326 0.000005967 0.000000001 12 1 -0.000008211 0.000000577 -0.000002157 13 6 -0.000002619 -0.000036569 -0.000011787 14 6 -0.000002638 0.000036531 -0.000011704 15 8 -0.000003175 -0.000039015 -0.000000396 16 8 -0.000003165 0.000039076 -0.000000418 17 6 -0.000024813 0.000000009 -0.000018469 18 6 0.000002058 -0.000002237 -0.000004751 19 1 0.000002603 -0.000000780 -0.000011009 20 6 0.000002075 0.000002192 -0.000004793 21 1 0.000002602 0.000000786 -0.000011005 22 1 0.000030420 -0.000000063 0.000020376 23 1 0.000000773 0.000000092 -0.000012726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039076 RMS 0.000012222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034196 RMS 0.000002640 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 --- -0.00955 0.00057 0.00063 0.00124 0.00189 Eigenvalues --- 0.00230 0.00270 0.00494 0.00565 0.00569 Eigenvalues --- 0.00641 0.00671 0.00699 0.00747 0.00760 Eigenvalues --- 0.00832 0.00897 0.01010 0.01077 0.01120 Eigenvalues --- 0.01330 0.01405 0.01578 0.01764 0.01770 Eigenvalues --- 0.01967 0.02061 0.02319 0.02401 0.02438 Eigenvalues --- 0.02769 0.03067 0.03321 0.03977 0.04334 Eigenvalues --- 0.04876 0.04922 0.07158 0.07635 0.08735 Eigenvalues --- 0.09854 0.10117 0.11373 0.12326 0.14972 Eigenvalues --- 0.16613 0.17358 0.19663 0.21015 0.21661 Eigenvalues --- 0.21930 0.24641 0.25082 0.25633 0.32096 Eigenvalues --- 0.33973 0.35278 0.35498 0.36074 0.36268 Eigenvalues --- 0.37274 0.68024 0.68227 Eigenvalue 1 is -9.55D-03 should be greater than 0.000000 Eigenvector: R16 R3 R20 R23 R4 1 -0.31080 -0.31038 -0.21342 -0.21301 -0.16211 R17 R18 R5 R29 R33 1 -0.16132 -0.15617 -0.15583 -0.15557 -0.15541 Angle between quadratic step and forces= 80.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009242 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65356 0.00000 0.00000 -0.00004 -0.00004 2.65352 R2 2.04337 0.00000 0.00000 0.00000 0.00000 2.04336 R3 4.15531 0.00000 0.00000 0.00012 0.00012 4.15542 R4 4.75608 0.00000 0.00000 0.00014 0.00014 4.75622 R5 5.37181 0.00000 0.00000 0.00005 0.00005 5.37187 R6 2.84457 0.00000 0.00000 -0.00003 -0.00003 2.84453 R7 2.62834 0.00000 0.00000 0.00001 0.00001 2.62835 R8 2.04397 0.00000 0.00000 0.00000 0.00000 2.04396 R9 5.22735 0.00000 0.00000 0.00022 0.00022 5.22757 R10 5.13344 0.00000 0.00000 0.00029 0.00029 5.13373 R11 2.65356 0.00000 0.00000 -0.00004 -0.00004 2.65352 R12 2.04397 0.00000 0.00000 0.00000 0.00000 2.04396 R13 5.22735 0.00000 0.00000 0.00022 0.00022 5.22757 R14 5.13343 0.00000 0.00000 0.00030 0.00030 5.13373 R15 2.04337 0.00000 0.00000 0.00000 0.00000 2.04336 R16 4.15531 0.00000 0.00000 0.00011 0.00011 4.15542 R17 4.75608 0.00000 0.00000 0.00014 0.00014 4.75622 R18 5.37182 0.00000 0.00000 0.00005 0.00005 5.37187 R19 2.84457 0.00000 0.00000 -0.00003 -0.00003 2.84453 R20 5.02035 0.00000 0.00000 0.00002 0.00002 5.02037 R21 5.35666 0.00000 0.00000 -0.00004 -0.00004 5.35662 R22 5.51838 0.00000 0.00000 0.00000 0.00000 5.51838 R23 5.02035 0.00000 0.00000 0.00002 0.00002 5.02037 R24 5.35666 0.00000 0.00000 -0.00004 -0.00004 5.35662 R25 5.51837 0.00000 0.00000 0.00001 0.00001 5.51838 R26 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 R27 2.66348 0.00000 0.00000 -0.00001 -0.00001 2.66347 R28 2.79580 0.00000 0.00000 -0.00001 -0.00001 2.79579 R29 5.10764 0.00000 0.00000 -0.00021 -0.00021 5.10743 R30 5.23215 0.00000 0.00000 -0.00102 -0.00102 5.23113 R31 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 R32 2.79580 0.00000 0.00000 -0.00001 -0.00001 2.79579 R33 5.10764 0.00000 0.00000 -0.00021 -0.00021 5.10743 R34 5.23216 0.00000 0.00000 -0.00103 -0.00103 5.23113 R35 2.30677 -0.00003 0.00000 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0.00157 0.78527 D152 -2.35711 0.00000 0.00000 0.00008 0.00008 -2.35703 D153 -0.32498 0.00000 0.00000 0.00162 0.00162 -0.32336 D154 -1.48818 0.00000 0.00000 0.00009 0.00009 -1.48808 D155 0.54396 0.00000 0.00000 0.00163 0.00163 0.54559 D156 2.63865 0.00000 0.00000 0.00008 0.00008 2.63872 D157 -1.61241 0.00000 0.00000 0.00161 0.00161 -1.61080 D158 -2.60248 0.00000 0.00000 0.00003 0.00003 -2.60245 D159 3.07154 0.00000 0.00000 -0.00001 -0.00001 3.07153 D160 2.51383 0.00000 0.00000 -0.00005 -0.00005 2.51378 D161 -2.18020 0.00000 0.00000 0.00000 0.00000 -2.18019 D162 -2.78936 0.00000 0.00000 -0.00004 -0.00004 -2.78940 D163 2.93611 0.00000 0.00000 -0.00008 -0.00008 2.93603 D164 -3.06607 0.00000 0.00000 0.00005 0.00005 -3.06602 D165 2.60794 0.00000 0.00000 0.00001 0.00001 2.60796 D166 2.05023 0.00000 0.00000 -0.00003 -0.00003 2.05021 D167 -2.66129 0.00000 0.00000 0.00006 0.00006 -2.66122 D168 3.01273 0.00000 0.00000 0.00002 0.00002 3.01276 D169 2.45502 0.00000 0.00000 -0.00001 -0.00001 2.45501 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-2.93603 D188 2.78937 0.00000 0.00000 0.00003 0.00003 2.78940 D189 2.60248 0.00000 0.00000 -0.00003 -0.00003 2.60245 D190 -2.51382 0.00000 0.00000 0.00004 0.00004 -2.51378 D191 -3.07154 0.00000 0.00000 0.00000 0.00000 -3.07153 D192 3.06608 0.00000 0.00000 -0.00006 -0.00006 3.06602 D193 -2.05023 0.00000 0.00000 0.00002 0.00002 -2.05021 D194 -2.60794 0.00000 0.00000 -0.00002 -0.00002 -2.60796 D195 2.66128 0.00000 0.00000 -0.00006 -0.00006 2.66122 D196 -2.45502 0.00000 0.00000 0.00002 0.00002 -2.45500 D197 -3.01273 0.00000 0.00000 -0.00002 -0.00002 -3.01275 D198 -1.10297 0.00000 0.00000 -0.00005 -0.00005 -1.10302 D199 2.07155 0.00000 0.00000 -0.00004 -0.00004 2.07151 D200 -1.52360 0.00000 0.00000 -0.00003 -0.00003 -1.52364 D201 1.65092 0.00000 0.00000 -0.00003 -0.00003 1.65089 D202 -0.12030 0.00000 0.00000 -0.00003 -0.00003 -0.12033 D203 3.05423 0.00000 0.00000 -0.00003 -0.00003 3.05420 D204 3.00192 0.00000 0.00000 -0.00003 -0.00003 3.00189 D205 -0.10674 0.00000 0.00000 -0.00002 -0.00002 -0.10677 D206 -1.38132 0.00000 0.00000 -0.00010 -0.00010 -1.38142 D207 -1.99201 0.00000 0.00000 -0.00013 -0.00013 -1.99214 D208 -0.30163 0.00000 0.00000 0.00016 0.00016 -0.30147 D209 -2.61266 0.00000 0.00000 -0.00018 -0.00018 -2.61283 D210 -1.80439 0.00000 0.00000 -0.00004 -0.00004 -1.80443 D211 -2.41507 0.00000 0.00000 -0.00007 -0.00007 -2.41515 D212 -0.72469 0.00000 0.00000 0.00021 0.00021 -0.72448 D213 -3.03572 0.00000 0.00000 -0.00012 -0.00012 -3.03584 D214 -2.57655 0.00000 0.00000 0.00001 0.00001 -2.57654 D215 3.09595 0.00000 0.00000 -0.00002 -0.00002 3.09593 D216 -1.49685 0.00000 0.00000 0.00026 0.00026 -1.49659 D217 2.47531 0.00000 0.00000 -0.00007 -0.00007 2.47524 D218 -2.07155 0.00000 0.00000 0.00004 0.00004 -2.07151 D219 1.10297 0.00000 0.00000 0.00005 0.00005 1.10302 D220 -1.65092 0.00000 0.00000 0.00003 0.00003 -1.65089 D221 1.52360 0.00000 0.00000 0.00003 0.00003 1.52364 D222 -3.05423 0.00000 0.00000 0.00003 0.00003 -3.05420 D223 0.12030 0.00000 0.00000 0.00003 0.00003 0.12033 D224 0.10674 0.00000 0.00000 0.00002 0.00002 0.10677 D225 -3.00191 0.00000 0.00000 0.00003 0.00003 -3.00189 D226 1.38133 0.00000 0.00000 0.00009 0.00009 1.38142 D227 1.99202 0.00000 0.00000 0.00012 0.00012 1.99214 D228 0.30163 0.00000 0.00000 -0.00016 -0.00016 0.30147 D229 2.61266 0.00000 0.00000 0.00017 0.00017 2.61283 D230 1.80439 0.00000 0.00000 0.00004 0.00004 1.80443 D231 2.41508 0.00000 0.00000 0.00007 0.00007 2.41515 D232 0.72469 0.00000 0.00000 -0.00021 -0.00021 0.72448 D233 3.03573 0.00000 0.00000 0.00011 0.00011 3.03584 D234 2.57654 0.00000 0.00000 -0.00001 -0.00001 2.57654 D235 -3.09595 0.00000 0.00000 0.00002 0.00002 -3.09593 D236 1.49684 0.00000 0.00000 -0.00026 -0.00026 1.49659 D237 -2.47531 0.00000 0.00000 0.00007 0.00007 -2.47524 D238 0.46849 0.00000 0.00000 -0.00027 -0.00027 0.46823 D239 1.57932 0.00000 0.00000 0.00007 0.00007 1.57940 D240 1.35328 0.00000 0.00000 0.00014 0.00014 1.35341 D241 0.69454 0.00000 0.00000 -0.00033 -0.00033 0.69421 D242 -1.57932 0.00000 0.00000 -0.00007 -0.00007 -1.57940 D243 -0.46849 0.00000 0.00000 0.00027 0.00027 -0.46823 D244 -0.69454 0.00000 0.00000 0.00033 0.00033 -0.69421 D245 -1.35327 0.00000 0.00000 -0.00014 -0.00014 -1.35341 D246 2.58618 0.00000 0.00000 -0.00017 -0.00017 2.58601 D247 -2.58618 0.00000 0.00000 0.00017 0.00017 -2.58601 D248 -2.81222 0.00000 0.00000 0.00023 0.00023 -2.81199 D249 2.81223 0.00000 0.00000 -0.00024 -0.00024 2.81199 D250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D251 3.10629 0.00000 0.00000 -0.00001 -0.00001 3.10628 D252 -3.10629 0.00000 0.00000 0.00000 0.00000 -3.10628 D253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D254 3.05758 0.00000 0.00000 0.00000 0.00000 3.05758 D255 2.48071 0.00000 0.00000 -0.00003 -0.00003 2.48068 D256 -2.62798 0.00000 0.00000 0.00002 0.00002 -2.62795 D257 2.40658 0.00000 0.00000 -0.00027 -0.00027 2.40631 D258 -2.48071 0.00000 0.00000 0.00003 0.00003 -2.48068 D259 -3.05758 0.00000 0.00000 0.00000 0.00000 -3.05758 D260 2.62798 0.00000 0.00000 -0.00002 -0.00002 2.62795 D261 -2.40659 0.00000 0.00000 0.00028 0.00028 -2.40631 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.064690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0813 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1989 -DE/DX = 0.0 ! ! R4 R(1,10) 2.5168 -DE/DX = 0.0 ! ! R5 R(1,13) 2.8426 -DE/DX = 0.0 ! ! R6 R(1,17) 1.5053 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3909 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0816 -DE/DX = 0.0 ! ! R9 R(2,9) 2.7662 -DE/DX = 0.0 ! ! R10 R(2,10) 2.7165 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0816 -DE/DX = 0.0 ! ! R13 R(3,11) 2.7662 -DE/DX = 0.0 ! ! R14 R(3,12) 2.7165 -DE/DX = 0.0 ! ! R15 R(4,6) 1.0813 -DE/DX = 0.0 ! ! R16 R(4,11) 2.1989 -DE/DX = 0.0 ! ! R17 R(4,12) 2.5168 -DE/DX = 0.0 ! ! R18 R(4,14) 2.8426 -DE/DX = 0.0 ! ! R19 R(4,17) 1.5053 -DE/DX = 0.0 ! ! R20 R(6,11) 2.6567 -DE/DX = 0.0 ! ! R21 R(6,14) 2.8346 -DE/DX = 0.0 ! ! R22 R(6,15) 2.9202 -DE/DX = 0.0 ! ! R23 R(7,9) 2.6567 -DE/DX = 0.0 ! ! R24 R(7,13) 2.8346 -DE/DX = 0.0 ! ! R25 R(7,16) 2.9202 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0808 -DE/DX = 0.0 ! ! R27 R(9,11) 1.4095 -DE/DX = 0.0 ! ! R28 R(9,13) 1.4795 -DE/DX = 0.0 ! ! R29 R(9,17) 2.7028 -DE/DX = 0.0 ! ! R30 R(9,23) 2.7687 -DE/DX = 0.0 ! ! R31 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R32 R(11,14) 1.4795 -DE/DX = 0.0 ! ! R33 R(11,17) 2.7028 -DE/DX = 0.0 ! ! R34 R(11,23) 2.7687 -DE/DX = 0.0 ! ! R35 R(13,16) 1.2207 -DE/DX = 0.0 ! ! R36 R(13,20) 1.4879 -DE/DX = 0.0 ! ! R37 R(13,23) 2.8106 -DE/DX = 0.0 ! ! R38 R(14,15) 1.2207 -DE/DX = 0.0 ! ! R39 R(14,18) 1.4879 -DE/DX = 0.0 ! ! R40 R(14,23) 2.8106 -DE/DX = 0.0 ! ! R41 R(17,22) 1.0994 -DE/DX = 0.0 ! ! R42 R(17,23) 1.0858 -DE/DX = 0.0 ! ! R43 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R44 R(18,20) 1.3361 -DE/DX = 0.0 ! ! R45 R(18,23) 2.7049 -DE/DX = 0.0 ! ! R46 R(20,21) 1.0844 -DE/DX = 0.0 ! ! R47 R(20,23) 2.7049 -DE/DX = 0.0 ! ! A1 A(2,1,7) 124.4435 -DE/DX = 0.0 ! ! A2 A(2,1,13) 127.8639 -DE/DX = 0.0 ! ! A3 A(2,1,17) 106.3048 -DE/DX = 0.0 ! ! A4 A(7,1,10) 95.2747 -DE/DX = 0.0 ! ! A5 A(7,1,17) 123.6954 -DE/DX = 0.0 ! ! A6 A(10,1,13) 46.7662 -DE/DX = 0.0 ! ! A7 A(10,1,17) 115.4561 -DE/DX = 0.0 ! ! A8 A(13,1,17) 89.4211 -DE/DX = 0.0 ! ! A9 A(1,2,3) 108.9362 -DE/DX = 0.0 ! ! A10 A(1,2,5) 125.0379 -DE/DX = 0.0 ! ! A11 A(3,2,5) 125.5252 -DE/DX = 0.0 ! ! A12 A(3,2,9) 90.1926 -DE/DX = 0.0 ! ! A13 A(3,2,10) 101.6916 -DE/DX = 0.0 ! ! A14 A(5,2,9) 116.0152 -DE/DX = 0.0 ! ! A15 A(5,2,10) 93.5624 -DE/DX = 0.0 ! ! A16 A(2,3,4) 108.9362 -DE/DX = 0.0 ! ! A17 A(2,3,8) 125.5252 -DE/DX = 0.0 ! ! A18 A(2,3,11) 90.1926 -DE/DX = 0.0 ! ! A19 A(2,3,12) 101.6915 -DE/DX = 0.0 ! ! A20 A(4,3,8) 125.0379 -DE/DX = 0.0 ! ! A21 A(8,3,11) 116.0152 -DE/DX = 0.0 ! ! A22 A(8,3,12) 93.5624 -DE/DX = 0.0 ! ! A23 A(3,4,6) 124.4435 -DE/DX = 0.0 ! ! A24 A(3,4,14) 127.8638 -DE/DX = 0.0 ! ! A25 A(3,4,17) 106.3048 -DE/DX = 0.0 ! ! A26 A(6,4,12) 95.2748 -DE/DX = 0.0 ! ! A27 A(6,4,17) 123.6955 -DE/DX = 0.0 ! ! A28 A(12,4,14) 46.7662 -DE/DX = 0.0 ! ! A29 A(12,4,17) 115.4561 -DE/DX = 0.0 ! ! A30 A(14,4,17) 89.4212 -DE/DX = 0.0 ! ! A31 A(4,6,15) 102.6367 -DE/DX = 0.0 ! ! A32 A(11,6,15) 50.0424 -DE/DX = 0.0 ! ! A33 A(1,7,16) 102.6368 -DE/DX = 0.0 ! ! A34 A(9,7,16) 50.0425 -DE/DX = 0.0 ! ! A35 A(1,9,11) 101.7128 -DE/DX = 0.0 ! ! A36 A(1,9,23) 51.3791 -DE/DX = 0.0 ! ! A37 A(2,9,7) 47.9138 -DE/DX = 0.0 ! ! A38 A(2,9,11) 89.8074 -DE/DX = 0.0 ! ! A39 A(2,9,13) 128.6478 -DE/DX = 0.0 ! ! A40 A(2,9,17) 50.3941 -DE/DX = 0.0 ! ! A41 A(2,9,23) 72.9469 -DE/DX = 0.0 ! ! A42 A(7,9,10) 87.785 -DE/DX = 0.0 ! ! A43 A(7,9,11) 123.9452 -DE/DX = 0.0 ! ! A44 A(7,9,17) 50.5653 -DE/DX = 0.0 ! ! A45 A(7,9,23) 59.8262 -DE/DX = 0.0 ! ! A46 A(10,9,11) 120.0488 -DE/DX = 0.0 ! ! A47 A(10,9,13) 113.143 -DE/DX = 0.0 ! ! A48 A(10,9,17) 125.3903 -DE/DX = 0.0 ! ! A49 A(10,9,23) 145.33 -DE/DX = 0.0 ! ! A50 A(11,9,13) 120.4252 -DE/DX = 0.0 ! ! A51 A(13,9,17) 95.4946 -DE/DX = 0.0 ! ! A52 A(3,11,6) 47.9138 -DE/DX = 0.0 ! ! A53 A(3,11,9) 89.8074 -DE/DX = 0.0 ! ! A54 A(3,11,14) 128.6478 -DE/DX = 0.0 ! ! A55 A(3,11,17) 50.3941 -DE/DX = 0.0 ! ! A56 A(3,11,23) 72.9468 -DE/DX = 0.0 ! ! A57 A(4,11,9) 101.7128 -DE/DX = 0.0 ! ! A58 A(4,11,23) 51.379 -DE/DX = 0.0 ! ! A59 A(6,11,9) 123.945 -DE/DX = 0.0 ! ! A60 A(6,11,12) 87.785 -DE/DX = 0.0 ! ! A61 A(6,11,17) 50.5653 -DE/DX = 0.0 ! ! A62 A(6,11,23) 59.8261 -DE/DX = 0.0 ! ! A63 A(9,11,12) 120.0489 -DE/DX = 0.0 ! ! A64 A(9,11,14) 120.4252 -DE/DX = 0.0 ! ! A65 A(12,11,14) 113.143 -DE/DX = 0.0 ! ! A66 A(12,11,17) 125.3902 -DE/DX = 0.0 ! ! A67 A(12,11,23) 145.3299 -DE/DX = 0.0 ! ! A68 A(14,11,17) 95.4948 -DE/DX = 0.0 ! ! A69 A(1,13,16) 102.5471 -DE/DX = 0.0 ! ! A70 A(1,13,20) 116.542 -DE/DX = 0.0 ! ! A71 A(1,13,23) 46.1045 -DE/DX = 0.0 ! ! A72 A(7,13,20) 123.6124 -DE/DX = 0.0 ! ! A73 A(7,13,23) 57.3139 -DE/DX = 0.0 ! ! A74 A(9,13,16) 122.521 -DE/DX = 0.0 ! ! A75 A(9,13,20) 117.3289 -DE/DX = 0.0 ! ! A76 A(16,13,20) 120.1403 -DE/DX = 0.0 ! ! A77 A(16,13,23) 127.8922 -DE/DX = 0.0 ! ! A78 A(4,14,15) 102.5472 -DE/DX = 0.0 ! ! A79 A(4,14,18) 116.5418 -DE/DX = 0.0 ! ! A80 A(4,14,23) 46.1044 -DE/DX = 0.0 ! ! A81 A(6,14,18) 123.6121 -DE/DX = 0.0 ! ! A82 A(6,14,23) 57.3138 -DE/DX = 0.0 ! ! A83 A(11,14,15) 122.521 -DE/DX = 0.0 ! ! A84 A(11,14,18) 117.3289 -DE/DX = 0.0 ! ! A85 A(15,14,18) 120.1403 -DE/DX = 0.0 ! ! A86 A(15,14,23) 127.8926 -DE/DX = 0.0 ! ! A87 A(1,17,4) 99.7638 -DE/DX = 0.0 ! ! A88 A(1,17,11) 79.4401 -DE/DX = 0.0 ! ! A89 A(1,17,22) 107.9347 -DE/DX = 0.0 ! ! A90 A(1,17,23) 116.453 -DE/DX = 0.0 ! ! A91 A(4,17,9) 79.4402 -DE/DX = 0.0 ! ! A92 A(4,17,22) 107.9346 -DE/DX = 0.0 ! ! A93 A(4,17,23) 116.453 -DE/DX = 0.0 ! ! A94 A(9,17,22) 162.2528 -DE/DX = 0.0 ! ! A95 A(11,17,22) 162.2528 -DE/DX = 0.0 ! ! A96 A(22,17,23) 107.7179 -DE/DX = 0.0 ! ! A97 A(14,18,19) 115.4638 -DE/DX = 0.0 ! ! A98 A(14,18,20) 121.883 -DE/DX = 0.0 ! ! A99 A(19,18,20) 122.6248 -DE/DX = 0.0 ! ! A100 A(19,18,23) 119.3177 -DE/DX = 0.0 ! ! A101 A(13,20,18) 121.883 -DE/DX = 0.0 ! ! A102 A(13,20,21) 115.4638 -DE/DX = 0.0 ! ! A103 A(18,20,21) 122.6248 -DE/DX = 0.0 ! ! A104 A(21,20,23) 119.3175 -DE/DX = 0.0 ! ! A105 A(9,23,14) 53.4069 -DE/DX = 0.0 ! ! A106 A(9,23,18) 63.5345 -DE/DX = 0.0 ! ! A107 A(9,23,20) 55.1528 -DE/DX = 0.0 ! ! A108 A(11,23,13) 53.407 -DE/DX = 0.0 ! ! A109 A(11,23,18) 55.1527 -DE/DX = 0.0 ! ! A110 A(11,23,20) 63.5346 -DE/DX = 0.0 ! ! A111 A(13,23,14) 62.3049 -DE/DX = 0.0 ! ! A112 A(13,23,17) 101.1648 -DE/DX = 0.0 ! ! A113 A(13,23,18) 53.1596 -DE/DX = 0.0 ! ! A114 A(14,23,17) 101.1646 -DE/DX = 0.0 ! ! A115 A(14,23,20) 53.1595 -DE/DX = 0.0 ! ! A116 A(17,23,18) 130.2152 -DE/DX = 0.0 ! ! A117 A(17,23,20) 130.2153 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 173.8473 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -13.9113 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -82.8727 -DE/DX = 0.0 ! ! D4 D(13,1,2,5) 89.3687 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 19.489 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -168.2695 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) 120.6637 -DE/DX = 0.0 ! ! D8 D(10,1,7,16) 36.1927 -DE/DX = 0.0 ! ! D9 D(17,1,7,16) -89.2837 -DE/DX = 0.0 ! ! D10 D(2,1,13,16) -106.2866 -DE/DX = 0.0 ! ! D11 D(2,1,13,20) 120.3856 -DE/DX = 0.0 ! ! D12 D(2,1,13,23) 122.488 -DE/DX = 0.0 ! ! D13 D(10,1,13,16) -89.805 -DE/DX = 0.0 ! ! D14 D(10,1,13,20) 136.8672 -DE/DX = 0.0 ! ! D15 D(10,1,13,23) 138.9696 -DE/DX = 0.0 ! ! D16 D(17,1,13,16) 143.3621 -DE/DX = 0.0 ! ! D17 D(17,1,13,20) 10.0342 -DE/DX = 0.0 ! ! D18 D(17,1,13,23) 12.1367 -DE/DX = 0.0 ! ! D19 D(2,1,17,4) -29.3234 -DE/DX = 0.0 ! ! D20 D(2,1,17,11) -80.0628 -DE/DX = 0.0 ! ! D21 D(2,1,17,22) 83.2652 -DE/DX = 0.0 ! ! D22 D(2,1,17,23) -155.5152 -DE/DX = 0.0 ! ! D23 D(7,1,17,4) 176.0768 -DE/DX = 0.0 ! ! D24 D(7,1,17,11) 125.3374 -DE/DX = 0.0 ! ! D25 D(7,1,17,22) -71.3346 -DE/DX = 0.0 ! ! D26 D(7,1,17,23) 49.885 -DE/DX = 0.0 ! ! D27 D(10,1,17,4) 59.986 -DE/DX = 0.0 ! ! D28 D(10,1,17,11) 9.2466 -DE/DX = 0.0 ! ! D29 D(10,1,17,22) 172.5745 -DE/DX = 0.0 ! ! D30 D(10,1,17,23) -66.2059 -DE/DX = 0.0 ! ! D31 D(13,1,17,4) 100.2143 -DE/DX = 0.0 ! ! D32 D(13,1,17,11) 49.4749 -DE/DX = 0.0 ! ! D33 D(13,1,17,22) -147.1972 -DE/DX = 0.0 ! ! D34 D(13,1,17,23) -25.9776 -DE/DX = 0.0 ! ! D35 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D36 D(1,2,3,8) 172.1943 -DE/DX = 0.0 ! ! D37 D(1,2,3,11) 49.4203 -DE/DX = 0.0 ! ! D38 D(1,2,3,12) 69.1499 -DE/DX = 0.0 ! ! D39 D(5,2,3,4) -172.1944 -DE/DX = 0.0 ! ! D40 D(5,2,3,8) 0.0 -DE/DX = 0.0 ! ! D41 D(5,2,3,11) -122.774 -DE/DX = 0.0 ! ! D42 D(5,2,3,12) -103.0445 -DE/DX = 0.0 ! ! D43 D(9,2,3,4) -49.4202 -DE/DX = 0.0 ! ! D44 D(9,2,3,8) 122.7741 -DE/DX = 0.0 ! ! D45 D(9,2,3,11) 0.0001 -DE/DX = 0.0 ! ! D46 D(9,2,3,12) 19.7297 -DE/DX = 0.0 ! ! D47 D(10,2,3,4) -69.1498 -DE/DX = 0.0 ! ! D48 D(10,2,3,8) 103.0446 -DE/DX = 0.0 ! ! D49 D(10,2,3,11) -19.7295 -DE/DX = 0.0 ! ! D50 D(10,2,3,12) 0.0001 -DE/DX = 0.0 ! ! D51 D(3,2,9,7) 139.0655 -DE/DX = 0.0 ! ! D52 D(3,2,9,11) -0.0001 -DE/DX = 0.0 ! ! D53 D(3,2,9,13) 130.2204 -DE/DX = 0.0 ! ! D54 D(3,2,9,17) 70.3885 -DE/DX = 0.0 ! ! D55 D(3,2,9,23) 74.6208 -DE/DX = 0.0 ! ! D56 D(5,2,9,7) -90.5272 -DE/DX = 0.0 ! ! D57 D(5,2,9,11) 130.4072 -DE/DX = 0.0 ! ! D58 D(5,2,9,13) -99.3723 -DE/DX = 0.0 ! ! D59 D(5,2,9,17) -159.2041 -DE/DX = 0.0 ! ! D60 D(5,2,9,23) -154.9718 -DE/DX = 0.0 ! ! D61 D(9,2,10,1) 44.8088 -DE/DX = 0.0 ! ! D62 D(2,3,4,6) -173.8473 -DE/DX = 0.0 ! ! D63 D(2,3,4,14) 82.8729 -DE/DX = 0.0 ! ! D64 D(2,3,4,17) -19.489 -DE/DX = 0.0 ! ! D65 D(8,3,4,6) 13.9112 -DE/DX = 0.0 ! ! D66 D(8,3,4,14) -89.3686 -DE/DX = 0.0 ! ! D67 D(8,3,4,17) 168.2695 -DE/DX = 0.0 ! ! D68 D(2,3,11,6) -139.0655 -DE/DX = 0.0 ! ! D69 D(2,3,11,9) -0.0001 -DE/DX = 0.0 ! ! D70 D(2,3,11,14) -130.2207 -DE/DX = 0.0 ! ! D71 D(2,3,11,17) -70.3885 -DE/DX = 0.0 ! ! D72 D(2,3,11,23) -74.6208 -DE/DX = 0.0 ! ! D73 D(8,3,11,6) 90.5272 -DE/DX = 0.0 ! ! D74 D(8,3,11,9) -130.4075 -DE/DX = 0.0 ! ! D75 D(8,3,11,14) 99.3719 -DE/DX = 0.0 ! ! D76 D(8,3,11,17) 159.2041 -DE/DX = 0.0 ! ! D77 D(8,3,11,23) 154.9718 -DE/DX = 0.0 ! ! D78 D(3,4,6,15) -120.6634 -DE/DX = 0.0 ! ! D79 D(12,4,6,15) -36.1924 -DE/DX = 0.0 ! ! D80 D(17,4,6,15) 89.284 -DE/DX = 0.0 ! ! D81 D(11,4,12,3) 126.9522 -DE/DX = 0.0 ! ! D82 D(3,4,14,15) 106.2861 -DE/DX = 0.0 ! ! D83 D(3,4,14,18) -120.386 -DE/DX = 0.0 ! ! D84 D(3,4,14,23) -122.4881 -DE/DX = 0.0 ! ! D85 D(12,4,14,15) 89.8048 -DE/DX = 0.0 ! ! D86 D(12,4,14,18) -136.8673 -DE/DX = 0.0 ! ! D87 D(12,4,14,23) -138.9694 -DE/DX = 0.0 ! ! D88 D(17,4,14,15) -143.3625 -DE/DX = 0.0 ! ! D89 D(17,4,14,18) -10.0346 -DE/DX = 0.0 ! ! D90 D(17,4,14,23) -12.1367 -DE/DX = 0.0 ! ! D91 D(3,4,17,1) 29.3234 -DE/DX = 0.0 ! ! D92 D(3,4,17,9) 80.0628 -DE/DX = 0.0 ! ! D93 D(3,4,17,22) -83.2652 -DE/DX = 0.0 ! ! D94 D(3,4,17,23) 155.5152 -DE/DX = 0.0 ! ! D95 D(6,4,17,1) -176.0768 -DE/DX = 0.0 ! ! D96 D(6,4,17,9) -125.3374 -DE/DX = 0.0 ! ! D97 D(6,4,17,22) 71.3346 -DE/DX = 0.0 ! ! D98 D(6,4,17,23) -49.885 -DE/DX = 0.0 ! ! D99 D(12,4,17,1) -59.9858 -DE/DX = 0.0 ! ! D100 D(12,4,17,9) -9.2464 -DE/DX = 0.0 ! ! D101 D(12,4,17,22) -172.5744 -DE/DX = 0.0 ! ! D102 D(12,4,17,23) 66.206 -DE/DX = 0.0 ! ! D103 D(14,4,17,1) -100.2142 -DE/DX = 0.0 ! ! D104 D(14,4,17,9) -49.4747 -DE/DX = 0.0 ! ! D105 D(14,4,17,22) 147.1972 -DE/DX = 0.0 ! ! D106 D(14,4,17,23) 25.9776 -DE/DX = 0.0 ! ! D107 D(15,6,11,3) -162.6565 -DE/DX = 0.0 ! ! D108 D(15,6,11,9) 145.177 -DE/DX = 0.0 ! ! D109 D(15,6,11,12) -89.5112 -DE/DX = 0.0 ! ! D110 D(15,6,11,17) 129.0249 -DE/DX = 0.0 ! ! D111 D(15,6,11,23) 103.4446 -DE/DX = 0.0 ! ! D112 D(16,7,9,2) 162.6569 -DE/DX = 0.0 ! ! D113 D(16,7,9,10) 89.5113 -DE/DX = 0.0 ! ! D114 D(16,7,9,11) -145.1769 -DE/DX = 0.0 ! ! D115 D(16,7,9,17) -129.0246 -DE/DX = 0.0 ! ! D116 D(16,7,9,23) -103.4442 -DE/DX = 0.0 ! ! D117 D(1,9,11,3) -27.9383 -DE/DX = 0.0 ! ! D118 D(1,9,11,4) 0.0001 -DE/DX = 0.0 ! ! D119 D(1,9,11,6) 7.9453 -DE/DX = 0.0 ! ! D120 D(1,9,11,12) -101.6616 -DE/DX = 0.0 ! ! D121 D(1,9,11,14) 108.3064 -DE/DX = 0.0 ! ! D122 D(2,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D123 D(2,9,11,4) 27.9385 -DE/DX = 0.0 ! ! D124 D(2,9,11,6) 35.8837 -DE/DX = 0.0 ! ! D125 D(2,9,11,12) -73.7232 -DE/DX = 0.0 ! ! D126 D(2,9,11,14) 136.2448 -DE/DX = 0.0 ! ! D127 D(7,9,11,3) -35.8834 -DE/DX = 0.0 ! ! D128 D(7,9,11,4) -7.945 -DE/DX = 0.0 ! ! D129 D(7,9,11,6) 0.0002 -DE/DX = 0.0 ! ! D130 D(7,9,11,12) -109.6067 -DE/DX = 0.0 ! ! D131 D(7,9,11,14) 100.3613 -DE/DX = 0.0 ! ! D132 D(10,9,11,3) 73.7235 -DE/DX = 0.0 ! ! D133 D(10,9,11,4) 101.6619 -DE/DX = 0.0 ! ! D134 D(10,9,11,6) 109.6071 -DE/DX = 0.0 ! ! D135 D(10,9,11,12) 0.0002 -DE/DX = 0.0 ! ! D136 D(10,9,11,14) -150.0318 -DE/DX = 0.0 ! ! D137 D(13,9,11,3) -136.2446 -DE/DX = 0.0 ! ! D138 D(13,9,11,4) -108.3062 -DE/DX = 0.0 ! ! D139 D(13,9,11,6) -100.361 -DE/DX = 0.0 ! ! D140 D(13,9,11,12) 150.0321 -DE/DX = 0.0 ! ! D141 D(13,9,11,14) 0.0001 -DE/DX = 0.0 ! ! D142 D(2,9,13,16) 70.2389 -DE/DX = 0.0 ! ! D143 D(2,9,13,20) -110.9 -DE/DX = 0.0 ! ! D144 D(10,9,13,16) -20.1232 -DE/DX = 0.0 ! ! D145 D(10,9,13,20) 158.738 -DE/DX = 0.0 ! ! D146 D(11,9,13,16) -172.0744 -DE/DX = 0.0 ! ! D147 D(11,9,13,20) 6.7867 -DE/DX = 0.0 ! ! D148 D(17,9,13,16) 112.2418 -DE/DX = 0.0 ! ! D149 D(17,9,13,20) -68.897 -DE/DX = 0.0 ! ! D150 D(2,9,17,4) -71.5303 -DE/DX = 0.0 ! ! D151 D(2,9,17,22) 44.9024 -DE/DX = 0.0 ! ! D152 D(7,9,17,4) -135.0524 -DE/DX = 0.0 ! ! D153 D(7,9,17,22) -18.6197 -DE/DX = 0.0 ! ! D154 D(10,9,17,4) -85.2662 -DE/DX = 0.0 ! ! D155 D(10,9,17,22) 31.1665 -DE/DX = 0.0 ! ! D156 D(13,9,17,4) 151.1833 -DE/DX = 0.0 ! ! D157 D(13,9,17,22) -92.3841 -DE/DX = 0.0 ! ! D158 D(1,9,23,14) -149.1109 -DE/DX = 0.0 ! ! D159 D(1,9,23,18) 175.9863 -DE/DX = 0.0 ! ! D160 D(1,9,23,20) 144.0318 -DE/DX = 0.0 ! ! D161 D(2,9,23,14) -124.916 -DE/DX = 0.0 ! ! D162 D(2,9,23,18) -159.8188 -DE/DX = 0.0 ! ! D163 D(2,9,23,20) 168.2267 -DE/DX = 0.0 ! ! D164 D(7,9,23,14) -175.6731 -DE/DX = 0.0 ! ! D165 D(7,9,23,18) 149.4242 -DE/DX = 0.0 ! ! D166 D(7,9,23,20) 117.4696 -DE/DX = 0.0 ! ! D167 D(10,9,23,14) -152.4804 -DE/DX = 0.0 ! ! D168 D(10,9,23,18) 172.6168 -DE/DX = 0.0 ! ! D169 D(10,9,23,20) 140.6623 -DE/DX = 0.0 ! ! D170 D(3,11,14,15) -70.239 -DE/DX = 0.0 ! ! D171 D(3,11,14,18) 110.8999 -DE/DX = 0.0 ! ! D172 D(9,11,14,15) 172.0742 -DE/DX = 0.0 ! ! D173 D(9,11,14,18) -6.7869 -DE/DX = 0.0 ! ! D174 D(12,11,14,15) 20.1229 -DE/DX = 0.0 ! ! D175 D(12,11,14,18) -158.7383 -DE/DX = 0.0 ! ! D176 D(17,11,14,15) -112.2421 -DE/DX = 0.0 ! ! D177 D(17,11,14,18) 68.8968 -DE/DX = 0.0 ! ! D178 D(3,11,17,1) 71.5303 -DE/DX = 0.0 ! ! D179 D(3,11,17,22) -44.9022 -DE/DX = 0.0 ! ! D180 D(6,11,17,1) 135.0524 -DE/DX = 0.0 ! ! D181 D(6,11,17,22) 18.6198 -DE/DX = 0.0 ! ! D182 D(12,11,17,1) 85.266 -DE/DX = 0.0 ! ! D183 D(12,11,17,22) -31.1666 -DE/DX = 0.0 ! ! D184 D(14,11,17,1) -151.1834 -DE/DX = 0.0 ! ! D185 D(14,11,17,22) 92.384 -DE/DX = 0.0 ! ! D186 D(3,11,23,13) 124.9162 -DE/DX = 0.0 ! ! D187 D(3,11,23,18) -168.2264 -DE/DX = 0.0 ! ! D188 D(3,11,23,20) 159.8191 -DE/DX = 0.0 ! ! D189 D(4,11,23,13) 149.1111 -DE/DX = 0.0 ! ! D190 D(4,11,23,18) -144.0315 -DE/DX = 0.0 ! ! D191 D(4,11,23,20) -175.986 -DE/DX = 0.0 ! ! D192 D(6,11,23,13) 175.6732 -DE/DX = 0.0 ! ! D193 D(6,11,23,18) -117.4693 -DE/DX = 0.0 ! ! D194 D(6,11,23,20) -149.4239 -DE/DX = 0.0 ! ! D195 D(12,11,23,13) 152.4802 -DE/DX = 0.0 ! ! D196 D(12,11,23,18) -140.6624 -DE/DX = 0.0 ! ! D197 D(12,11,23,20) -172.6169 -DE/DX = 0.0 ! ! D198 D(1,13,20,18) -63.1957 -DE/DX = 0.0 ! ! D199 D(1,13,20,21) 118.6913 -DE/DX = 0.0 ! ! D200 D(7,13,20,18) -87.2961 -DE/DX = 0.0 ! ! D201 D(7,13,20,21) 94.5908 -DE/DX = 0.0 ! ! D202 D(9,13,20,18) -6.8925 -DE/DX = 0.0 ! ! D203 D(9,13,20,21) 174.9944 -DE/DX = 0.0 ! ! D204 D(16,13,20,18) 171.9971 -DE/DX = 0.0 ! ! D205 D(16,13,20,21) -6.116 -DE/DX = 0.0 ! ! D206 D(1,13,23,11) -79.144 -DE/DX = 0.0 ! ! D207 D(1,13,23,14) -114.1338 -DE/DX = 0.0 ! ! D208 D(1,13,23,17) -17.282 -DE/DX = 0.0 ! ! D209 D(1,13,23,18) -149.6942 -DE/DX = 0.0 ! ! D210 D(7,13,23,11) -103.3838 -DE/DX = 0.0 ! ! D211 D(7,13,23,14) -138.3736 -DE/DX = 0.0 ! ! D212 D(7,13,23,17) -41.5218 -DE/DX = 0.0 ! ! D213 D(7,13,23,18) -173.934 -DE/DX = 0.0 ! ! D214 D(16,13,23,11) -147.6252 -DE/DX = 0.0 ! ! D215 D(16,13,23,14) 177.385 -DE/DX = 0.0 ! ! D216 D(16,13,23,17) -85.7631 -DE/DX = 0.0 ! ! D217 D(16,13,23,18) 141.8246 -DE/DX = 0.0 ! ! D218 D(4,14,18,19) -118.6913 -DE/DX = 0.0 ! ! D219 D(4,14,18,20) 63.1956 -DE/DX = 0.0 ! ! D220 D(6,14,18,19) -94.5909 -DE/DX = 0.0 ! ! D221 D(6,14,18,20) 87.2961 -DE/DX = 0.0 ! ! D222 D(11,14,18,19) -174.9944 -DE/DX = 0.0 ! ! D223 D(11,14,18,20) 6.8925 -DE/DX = 0.0 ! ! D224 D(15,14,18,19) 6.116 -DE/DX = 0.0 ! ! D225 D(15,14,18,20) -171.9971 -DE/DX = 0.0 ! ! D226 D(4,14,23,9) 79.1442 -DE/DX = 0.0 ! ! D227 D(4,14,23,13) 114.1341 -DE/DX = 0.0 ! ! D228 D(4,14,23,17) 17.282 -DE/DX = 0.0 ! ! D229 D(4,14,23,20) 149.6946 -DE/DX = 0.0 ! ! D230 D(6,14,23,9) 103.384 -DE/DX = 0.0 ! ! D231 D(6,14,23,13) 138.3739 -DE/DX = 0.0 ! ! D232 D(6,14,23,17) 41.5218 -DE/DX = 0.0 ! ! D233 D(6,14,23,20) 173.9344 -DE/DX = 0.0 ! ! D234 D(15,14,23,9) 147.6251 -DE/DX = 0.0 ! ! D235 D(15,14,23,13) -177.385 -DE/DX = 0.0 ! ! D236 D(15,14,23,17) 85.7628 -DE/DX = 0.0 ! ! D237 D(15,14,23,20) -141.8245 -DE/DX = 0.0 ! ! D238 D(1,17,23,13) 26.8427 -DE/DX = 0.0 ! ! D239 D(1,17,23,14) 90.4886 -DE/DX = 0.0 ! ! D240 D(1,17,23,18) 77.5371 -DE/DX = 0.0 ! ! D241 D(1,17,23,20) 39.7945 -DE/DX = 0.0 ! ! D242 D(4,17,23,13) -90.4886 -DE/DX = 0.0 ! ! D243 D(4,17,23,14) -26.8427 -DE/DX = 0.0 ! ! D244 D(4,17,23,18) -39.7942 -DE/DX = 0.0 ! ! D245 D(4,17,23,20) -77.5368 -DE/DX = 0.0 ! ! D246 D(22,17,23,13) 148.1771 -DE/DX = 0.0 ! ! D247 D(22,17,23,14) -148.177 -DE/DX = 0.0 ! ! D248 D(22,17,23,18) -161.1285 -DE/DX = 0.0 ! ! D249 D(22,17,23,20) 161.1289 -DE/DX = 0.0 ! ! D250 D(14,18,20,13) 0.0 -DE/DX = 0.0 ! ! D251 D(14,18,20,21) 177.9772 -DE/DX = 0.0 ! ! D252 D(19,18,20,13) -177.9771 -DE/DX = 0.0 ! ! D253 D(19,18,20,21) 0.0 -DE/DX = 0.0 ! ! D254 D(19,18,23,9) 175.1866 -DE/DX = 0.0 ! ! D255 D(19,18,23,11) 142.1344 -DE/DX = 0.0 ! ! D256 D(19,18,23,13) -150.5719 -DE/DX = 0.0 ! ! D257 D(19,18,23,17) 137.8869 -DE/DX = 0.0 ! ! D258 D(21,20,23,9) -142.1344 -DE/DX = 0.0 ! ! D259 D(21,20,23,11) -175.1866 -DE/DX = 0.0 ! ! D260 D(21,20,23,14) 150.572 -DE/DX = 0.0 ! ! 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 1 hours 24 minutes 58.1 seconds. File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 26 16:01:20 2016.