Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64954/Gau-1334.inp -scrdir=/home/scan-user-1/run/64954/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1335. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851442.cx1b/rwf --------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 --------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Exo opt+freq 4 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.38384 -1.35936 0.1422 C -1.38306 1.35962 0.14309 C 0.29944 0.69937 -1.11123 H -0.09016 1.35614 -1.89191 H -1.21435 2.44402 0.03953 H -1.21574 -2.44379 0.03791 C -0.96097 0.76049 1.4392 H 0.05219 1.14521 1.73716 H -1.68006 1.12888 2.22422 C -0.96154 -0.76134 1.43876 H 0.05125 -1.14703 1.73669 H -1.68109 -1.12964 2.22341 C 0.29928 -0.69922 -1.11133 H -0.09034 -1.35578 -1.89217 C 1.42244 -1.13947 -0.2379 C 1.42273 1.13928 -0.2378 O 2.07142 -0.0002 0.28069 O 1.88022 -2.21968 0.09736 O 1.88079 2.21935 0.09752 C -2.29527 0.70435 -0.66483 H -2.88594 1.25136 -1.41384 C -2.29565 -0.70305 -0.66531 H -2.88657 -1.24925 -1.41473 The following ModRedundant input section has been read: B 1 13 D B 2 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.489 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4108 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.8404 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.3836 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.411 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(2,7) 1.489 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.8401 calculate D2E/DX2 analytically ! ! R12 R(2,20) 1.3836 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.5806 calculate D2E/DX2 analytically ! ! R15 R(3,7) 2.8455 calculate D2E/DX2 analytically ! ! R16 R(3,13) 1.3986 calculate D2E/DX2 analytically ! ! R17 R(3,16) 1.4894 calculate D2E/DX2 analytically ! ! R18 R(3,20) 2.6328 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.6064 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.5806 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.1265 calculate D2E/DX2 analytically ! ! R23 R(7,10) 1.5218 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.4039 calculate D2E/DX2 analytically ! ! R25 R(8,17) 2.7405 calculate D2E/DX2 analytically ! ! R26 R(8,19) 2.6807 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.1265 calculate D2E/DX2 analytically ! ! R29 R(10,13) 2.8454 calculate D2E/DX2 analytically ! ! R30 R(11,15) 2.404 calculate D2E/DX2 analytically ! ! R31 R(11,17) 2.7416 calculate D2E/DX2 analytically ! ! R32 R(11,18) 2.6801 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.0921 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.4894 calculate D2E/DX2 analytically ! ! R35 R(13,22) 2.633 calculate D2E/DX2 analytically ! ! R36 R(14,22) 2.6067 calculate D2E/DX2 analytically ! ! R37 R(15,17) 1.41 calculate D2E/DX2 analytically ! ! R38 R(15,18) 1.2202 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.41 calculate D2E/DX2 analytically ! ! R40 R(16,19) 1.2202 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0996 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.4074 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(6,1,10) 115.7377 calculate D2E/DX2 analytically ! ! A2 A(6,1,14) 80.7816 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 84.9996 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 120.7934 calculate D2E/DX2 analytically ! ! A5 A(10,1,14) 125.5949 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 78.7687 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 120.306 calculate D2E/DX2 analytically ! ! A8 A(14,1,15) 49.9737 calculate D2E/DX2 analytically ! ! A9 A(15,1,22) 122.4313 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 80.7963 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 125.6008 calculate D2E/DX2 analytically ! ! A12 A(4,2,16) 49.9774 calculate D2E/DX2 analytically ! ! A13 A(5,2,7) 115.7361 calculate D2E/DX2 analytically ! ! A14 A(5,2,16) 84.9814 calculate D2E/DX2 analytically ! ! A15 A(5,2,20) 120.7945 calculate D2E/DX2 analytically ! ! A16 A(7,2,16) 78.7828 calculate D2E/DX2 analytically ! ! A17 A(7,2,20) 120.3075 calculate D2E/DX2 analytically ! ! A18 A(16,2,20) 122.4325 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 107.4616 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 72.7181 calculate D2E/DX2 analytically ! ! A21 A(4,3,7) 118.0213 calculate D2E/DX2 analytically ! ! A22 A(4,3,13) 126.9637 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 120.7083 calculate D2E/DX2 analytically ! ! A24 A(5,3,7) 47.6213 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 132.5337 calculate D2E/DX2 analytically ! ! A26 A(5,3,16) 88.9242 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 49.0811 calculate D2E/DX2 analytically ! ! A28 A(7,3,13) 91.2315 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 78.586 calculate D2E/DX2 analytically ! ! A30 A(7,3,20) 53.9468 calculate D2E/DX2 analytically ! ! A31 A(13,3,16) 107.1873 calculate D2E/DX2 analytically ! ! A32 A(13,3,20) 90.1027 calculate D2E/DX2 analytically ! ! A33 A(16,3,20) 130.0385 calculate D2E/DX2 analytically ! ! A34 A(2,7,8) 110.3992 calculate D2E/DX2 analytically ! ! A35 A(2,7,9) 107.101 calculate D2E/DX2 analytically ! ! A36 A(2,7,10) 113.7043 calculate D2E/DX2 analytically ! ! A37 A(3,7,8) 81.1225 calculate D2E/DX2 analytically ! ! A38 A(3,7,9) 156.113 calculate D2E/DX2 analytically ! ! A39 A(3,7,10) 88.7639 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.1846 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 110.0423 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 109.0856 calculate D2E/DX2 analytically ! ! A43 A(7,8,16) 107.1749 calculate D2E/DX2 analytically ! ! A44 A(7,8,17) 112.3473 calculate D2E/DX2 analytically ! ! A45 A(7,8,19) 126.1507 calculate D2E/DX2 analytically ! ! A46 A(17,8,19) 48.6851 calculate D2E/DX2 analytically ! ! A47 A(1,10,7) 113.7033 calculate D2E/DX2 analytically ! ! A48 A(1,10,11) 110.3993 calculate D2E/DX2 analytically ! ! A49 A(1,10,12) 107.1006 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 110.0438 calculate D2E/DX2 analytically ! ! A51 A(7,10,12) 109.0855 calculate D2E/DX2 analytically ! ! A52 A(7,10,13) 88.7545 calculate D2E/DX2 analytically ! ! A53 A(11,10,12) 106.1844 calculate D2E/DX2 analytically ! ! A54 A(11,10,13) 81.1281 calculate D2E/DX2 analytically ! ! A55 A(12,10,13) 156.1184 calculate D2E/DX2 analytically ! ! A56 A(10,11,15) 107.1672 calculate D2E/DX2 analytically ! ! A57 A(10,11,17) 112.3127 calculate D2E/DX2 analytically ! ! A58 A(10,11,18) 126.166 calculate D2E/DX2 analytically ! ! A59 A(17,11,18) 48.6791 calculate D2E/DX2 analytically ! ! A60 A(1,13,3) 107.4642 calculate D2E/DX2 analytically ! ! A61 A(3,13,6) 132.5368 calculate D2E/DX2 analytically ! ! A62 A(3,13,10) 91.2501 calculate D2E/DX2 analytically ! ! A63 A(3,13,14) 126.9637 calculate D2E/DX2 analytically ! ! A64 A(3,13,15) 107.1858 calculate D2E/DX2 analytically ! ! A65 A(3,13,22) 90.0891 calculate D2E/DX2 analytically ! ! A66 A(6,13,10) 47.6229 calculate D2E/DX2 analytically ! ! A67 A(6,13,14) 72.6942 calculate D2E/DX2 analytically ! ! A68 A(6,13,15) 88.9532 calculate D2E/DX2 analytically ! ! A69 A(6,13,22) 49.0793 calculate D2E/DX2 analytically ! ! A70 A(10,13,14) 118.0076 calculate D2E/DX2 analytically ! ! A71 A(10,13,15) 78.5875 calculate D2E/DX2 analytically ! ! A72 A(10,13,22) 53.9461 calculate D2E/DX2 analytically ! ! A73 A(14,13,15) 120.7072 calculate D2E/DX2 analytically ! ! A74 A(15,13,22) 130.0498 calculate D2E/DX2 analytically ! ! A75 A(1,15,11) 47.6482 calculate D2E/DX2 analytically ! ! A76 A(1,15,17) 117.9091 calculate D2E/DX2 analytically ! ! A77 A(1,15,18) 105.3886 calculate D2E/DX2 analytically ! ! A78 A(11,15,13) 93.0085 calculate D2E/DX2 analytically ! ! A79 A(13,15,17) 108.902 calculate D2E/DX2 analytically ! ! A80 A(13,15,18) 134.8906 calculate D2E/DX2 analytically ! ! A81 A(17,15,18) 116.2049 calculate D2E/DX2 analytically ! ! A82 A(2,16,8) 47.6535 calculate D2E/DX2 analytically ! ! A83 A(2,16,17) 117.8976 calculate D2E/DX2 analytically ! ! A84 A(2,16,19) 105.3873 calculate D2E/DX2 analytically ! ! A85 A(3,16,8) 93.011 calculate D2E/DX2 analytically ! ! A86 A(3,16,17) 108.9013 calculate D2E/DX2 analytically ! ! A87 A(3,16,19) 134.8907 calculate D2E/DX2 analytically ! ! A88 A(17,16,19) 116.2055 calculate D2E/DX2 analytically ! ! A89 A(8,17,11) 49.4332 calculate D2E/DX2 analytically ! ! A90 A(8,17,15) 101.189 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 101.2065 calculate D2E/DX2 analytically ! ! A92 A(15,17,16) 107.8176 calculate D2E/DX2 analytically ! ! A93 A(2,20,21) 121.0859 calculate D2E/DX2 analytically ! ! A94 A(2,20,22) 118.2936 calculate D2E/DX2 analytically ! ! A95 A(3,20,21) 114.5088 calculate D2E/DX2 analytically ! ! A96 A(3,20,22) 89.9037 calculate D2E/DX2 analytically ! ! A97 A(4,20,21) 90.5368 calculate D2E/DX2 analytically ! ! A98 A(4,20,22) 104.4861 calculate D2E/DX2 analytically ! ! A99 A(21,20,22) 119.8071 calculate D2E/DX2 analytically ! ! A100 A(1,22,20) 118.2932 calculate D2E/DX2 analytically ! ! A101 A(1,22,23) 121.0849 calculate D2E/DX2 analytically ! ! A102 A(13,22,20) 89.9045 calculate D2E/DX2 analytically ! ! A103 A(13,22,23) 114.5127 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 104.4977 calculate D2E/DX2 analytically ! ! A105 A(14,22,23) 90.5438 calculate D2E/DX2 analytically ! ! A106 A(20,22,23) 119.8084 calculate D2E/DX2 analytically ! ! D1 D(6,1,10,7) 168.8264 calculate D2E/DX2 analytically ! ! D2 D(6,1,10,11) 44.5884 calculate D2E/DX2 analytically ! ! D3 D(6,1,10,12) -70.5968 calculate D2E/DX2 analytically ! ! D4 D(14,1,10,7) 71.567 calculate D2E/DX2 analytically ! ! D5 D(14,1,10,11) -52.6711 calculate D2E/DX2 analytically ! ! D6 D(14,1,10,12) -167.8563 calculate D2E/DX2 analytically ! ! D7 D(15,1,10,7) 90.0349 calculate D2E/DX2 analytically ! ! D8 D(15,1,10,11) -34.2031 calculate D2E/DX2 analytically ! ! D9 D(15,1,10,12) -149.3883 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,7) -31.1124 calculate D2E/DX2 analytically ! ! D11 D(22,1,10,11) -155.3504 calculate D2E/DX2 analytically ! ! D12 D(22,1,10,12) 89.4644 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,11) -98.0327 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) -155.3797 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,18) -23.7688 calculate D2E/DX2 analytically ! ! D16 D(10,1,15,11) 19.4704 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,17) -37.8766 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,18) 93.7343 calculate D2E/DX2 analytically ! ! D19 D(14,1,15,11) 179.8137 calculate D2E/DX2 analytically ! ! D20 D(14,1,15,17) 122.4667 calculate D2E/DX2 analytically ! ! D21 D(14,1,15,18) -105.9224 calculate D2E/DX2 analytically ! ! D22 D(22,1,15,11) 138.3759 calculate D2E/DX2 analytically ! ! D23 D(22,1,15,17) 81.0289 calculate D2E/DX2 analytically ! ! D24 D(22,1,15,18) -147.3602 calculate D2E/DX2 analytically ! ! D25 D(6,1,22,20) -168.4594 calculate D2E/DX2 analytically ! ! D26 D(6,1,22,23) 1.191 calculate D2E/DX2 analytically ! ! D27 D(10,1,22,20) 32.4934 calculate D2E/DX2 analytically ! ! D28 D(10,1,22,23) -157.8562 calculate D2E/DX2 analytically ! ! D29 D(15,1,22,20) -63.4814 calculate D2E/DX2 analytically ! ! D30 D(15,1,22,23) 106.169 calculate D2E/DX2 analytically ! ! D31 D(4,2,7,8) 52.6785 calculate D2E/DX2 analytically ! ! D32 D(4,2,7,9) 167.864 calculate D2E/DX2 analytically ! ! D33 D(4,2,7,10) -71.5582 calculate D2E/DX2 analytically ! ! D34 D(5,2,7,8) -44.6031 calculate D2E/DX2 analytically ! ! D35 D(5,2,7,9) 70.5824 calculate D2E/DX2 analytically ! ! D36 D(5,2,7,10) -168.8397 calculate D2E/DX2 analytically ! ! D37 D(16,2,7,8) 34.1755 calculate D2E/DX2 analytically ! ! D38 D(16,2,7,9) 149.361 calculate D2E/DX2 analytically ! ! D39 D(16,2,7,10) -90.0611 calculate D2E/DX2 analytically ! ! D40 D(20,2,7,8) 155.3323 calculate D2E/DX2 analytically ! ! D41 D(20,2,7,9) -89.4821 calculate D2E/DX2 analytically ! ! D42 D(20,2,7,10) 31.0957 calculate D2E/DX2 analytically ! ! D43 D(4,2,16,8) -179.7635 calculate D2E/DX2 analytically ! ! D44 D(4,2,16,17) -122.4757 calculate D2E/DX2 analytically ! ! D45 D(4,2,16,19) 105.9235 calculate D2E/DX2 analytically ! ! D46 D(5,2,16,8) 98.0484 calculate D2E/DX2 analytically ! ! D47 D(5,2,16,17) 155.3362 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,19) 23.7354 calculate D2E/DX2 analytically ! ! D49 D(7,2,16,8) -19.455 calculate D2E/DX2 analytically ! ! D50 D(7,2,16,17) 37.8327 calculate D2E/DX2 analytically ! ! D51 D(7,2,16,19) -93.7681 calculate D2E/DX2 analytically ! ! D52 D(20,2,16,8) -138.3712 calculate D2E/DX2 analytically ! ! D53 D(20,2,16,17) -81.0834 calculate D2E/DX2 analytically ! ! D54 D(20,2,16,19) 147.3158 calculate D2E/DX2 analytically ! ! D55 D(5,2,20,21) -1.1923 calculate D2E/DX2 analytically ! ! D56 D(5,2,20,22) 168.4583 calculate D2E/DX2 analytically ! ! D57 D(7,2,20,21) 157.8578 calculate D2E/DX2 analytically ! ! D58 D(7,2,20,22) -32.4915 calculate D2E/DX2 analytically ! ! D59 D(16,2,20,21) -106.1464 calculate D2E/DX2 analytically ! ! D60 D(16,2,20,22) 63.5042 calculate D2E/DX2 analytically ! ! D61 D(20,3,4,2) 30.1498 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,8) -115.6637 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,9) -5.543 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,10) 133.8295 calculate D2E/DX2 analytically ! ! D65 D(5,3,7,8) -95.9085 calculate D2E/DX2 analytically ! ! D66 D(5,3,7,9) 14.2121 calculate D2E/DX2 analytically ! ! D67 D(5,3,7,10) 153.5846 calculate D2E/DX2 analytically ! ! D68 D(13,3,7,8) 110.4876 calculate D2E/DX2 analytically ! ! D69 D(13,3,7,9) -139.3918 calculate D2E/DX2 analytically ! ! D70 D(13,3,7,10) -0.0193 calculate D2E/DX2 analytically ! ! D71 D(16,3,7,8) 3.1988 calculate D2E/DX2 analytically ! ! D72 D(16,3,7,9) 113.3194 calculate D2E/DX2 analytically ! ! D73 D(16,3,7,10) -107.3081 calculate D2E/DX2 analytically ! ! D74 D(20,3,7,8) -160.282 calculate D2E/DX2 analytically ! ! D75 D(20,3,7,9) -50.1614 calculate D2E/DX2 analytically ! ! D76 D(20,3,7,10) 89.2111 calculate D2E/DX2 analytically ! ! D77 D(2,3,13,1) 0.0228 calculate D2E/DX2 analytically ! ! D78 D(2,3,13,6) -0.4867 calculate D2E/DX2 analytically ! ! D79 D(2,3,13,10) -26.9887 calculate D2E/DX2 analytically ! ! D80 D(2,3,13,14) 100.1876 calculate D2E/DX2 analytically ! ! D81 D(2,3,13,15) -105.4272 calculate D2E/DX2 analytically ! ! D82 D(2,3,13,22) 26.9499 calculate D2E/DX2 analytically ! ! D83 D(4,3,13,1) -100.1557 calculate D2E/DX2 analytically ! ! D84 D(4,3,13,6) -100.6652 calculate D2E/DX2 analytically ! ! D85 D(4,3,13,10) -127.1672 calculate D2E/DX2 analytically ! ! D86 D(4,3,13,14) 0.0091 calculate D2E/DX2 analytically ! ! D87 D(4,3,13,15) 154.3943 calculate D2E/DX2 analytically ! ! D88 D(4,3,13,22) -73.2286 calculate D2E/DX2 analytically ! ! D89 D(5,3,13,1) 0.5551 calculate D2E/DX2 analytically ! ! D90 D(5,3,13,6) 0.0457 calculate D2E/DX2 analytically ! ! D91 D(5,3,13,10) -26.4563 calculate D2E/DX2 analytically ! ! D92 D(5,3,13,14) 100.72 calculate D2E/DX2 analytically ! ! D93 D(5,3,13,15) -104.8949 calculate D2E/DX2 analytically ! ! D94 D(5,3,13,22) 27.4822 calculate D2E/DX2 analytically ! ! D95 D(7,3,13,1) 27.0218 calculate D2E/DX2 analytically ! ! D96 D(7,3,13,6) 26.5123 calculate D2E/DX2 analytically ! ! D97 D(7,3,13,10) 0.0103 calculate D2E/DX2 analytically ! ! D98 D(7,3,13,14) 127.1866 calculate D2E/DX2 analytically ! ! D99 D(7,3,13,15) -78.4282 calculate D2E/DX2 analytically ! ! D100 D(7,3,13,22) 53.9489 calculate D2E/DX2 analytically ! ! D101 D(16,3,13,1) 105.4528 calculate D2E/DX2 analytically ! ! D102 D(16,3,13,6) 104.9434 calculate D2E/DX2 analytically ! ! D103 D(16,3,13,10) 78.4414 calculate D2E/DX2 analytically ! ! D104 D(16,3,13,14) -154.3823 calculate D2E/DX2 analytically ! ! D105 D(16,3,13,15) 0.0029 calculate D2E/DX2 analytically ! ! D106 D(16,3,13,22) 132.38 calculate D2E/DX2 analytically ! ! D107 D(20,3,13,1) -26.9181 calculate D2E/DX2 analytically ! ! D108 D(20,3,13,6) -27.4276 calculate D2E/DX2 analytically ! ! D109 D(20,3,13,10) -53.9295 calculate D2E/DX2 analytically ! ! D110 D(20,3,13,14) 73.2467 calculate D2E/DX2 analytically ! ! D111 D(20,3,13,15) -132.3681 calculate D2E/DX2 analytically ! ! D112 D(20,3,13,22) 0.009 calculate D2E/DX2 analytically ! ! D113 D(4,3,16,8) 114.4673 calculate D2E/DX2 analytically ! ! D114 D(4,3,16,17) -156.7944 calculate D2E/DX2 analytically ! ! D115 D(4,3,16,19) 22.5931 calculate D2E/DX2 analytically ! ! D116 D(5,3,16,8) 45.3673 calculate D2E/DX2 analytically ! ! D117 D(5,3,16,17) 134.1055 calculate D2E/DX2 analytically ! ! D118 D(5,3,16,19) -46.5069 calculate D2E/DX2 analytically ! ! D119 D(7,3,16,8) -1.4791 calculate D2E/DX2 analytically ! ! D120 D(7,3,16,17) 87.2591 calculate D2E/DX2 analytically ! ! D121 D(7,3,16,19) -93.3533 calculate D2E/DX2 analytically ! ! D122 D(13,3,16,8) -89.2156 calculate D2E/DX2 analytically ! ! D123 D(13,3,16,17) -0.4774 calculate D2E/DX2 analytically ! ! D124 D(13,3,16,19) 178.9102 calculate D2E/DX2 analytically ! ! D125 D(20,3,16,8) 15.9937 calculate D2E/DX2 analytically ! ! D126 D(20,3,16,17) 104.732 calculate D2E/DX2 analytically ! ! D127 D(20,3,16,19) -75.8804 calculate D2E/DX2 analytically ! ! D128 D(5,3,20,21) 83.6577 calculate D2E/DX2 analytically ! ! D129 D(5,3,20,22) -153.2807 calculate D2E/DX2 analytically ! ! D130 D(7,3,20,21) 145.473 calculate D2E/DX2 analytically ! ! D131 D(7,3,20,22) -91.4654 calculate D2E/DX2 analytically ! ! D132 D(13,3,20,21) -123.0784 calculate D2E/DX2 analytically ! ! D133 D(13,3,20,22) -0.0169 calculate D2E/DX2 analytically ! ! D134 D(16,3,20,21) 124.1245 calculate D2E/DX2 analytically ! ! D135 D(16,3,20,22) -112.8139 calculate D2E/DX2 analytically ! ! D136 D(2,7,8,16) -42.9493 calculate D2E/DX2 analytically ! ! D137 D(2,7,8,17) -75.4279 calculate D2E/DX2 analytically ! ! D138 D(2,7,8,19) -21.1372 calculate D2E/DX2 analytically ! ! D139 D(3,7,8,16) -2.0327 calculate D2E/DX2 analytically ! ! D140 D(3,7,8,17) -34.5113 calculate D2E/DX2 analytically ! ! D141 D(3,7,8,19) 19.7794 calculate D2E/DX2 analytically ! ! D142 D(9,7,8,16) -158.7098 calculate D2E/DX2 analytically ! ! D143 D(9,7,8,17) 168.8115 calculate D2E/DX2 analytically ! ! D144 D(9,7,8,19) -136.8977 calculate D2E/DX2 analytically ! ! D145 D(10,7,8,16) 83.366 calculate D2E/DX2 analytically ! ! D146 D(10,7,8,17) 50.8874 calculate D2E/DX2 analytically ! ! D147 D(10,7,8,19) 105.1781 calculate D2E/DX2 analytically ! ! D148 D(2,7,10,1) 0.0112 calculate D2E/DX2 analytically ! ! D149 D(2,7,10,11) 124.441 calculate D2E/DX2 analytically ! ! D150 D(2,7,10,12) -119.443 calculate D2E/DX2 analytically ! ! D151 D(2,7,10,13) 44.3533 calculate D2E/DX2 analytically ! ! D152 D(3,7,10,1) -44.3326 calculate D2E/DX2 analytically ! ! D153 D(3,7,10,11) 80.0972 calculate D2E/DX2 analytically ! ! D154 D(3,7,10,12) -163.7868 calculate D2E/DX2 analytically ! ! D155 D(3,7,10,13) 0.0095 calculate D2E/DX2 analytically ! ! D156 D(8,7,10,1) -124.418 calculate D2E/DX2 analytically ! ! D157 D(8,7,10,11) 0.0118 calculate D2E/DX2 analytically ! ! D158 D(8,7,10,12) 116.1278 calculate D2E/DX2 analytically ! ! D159 D(8,7,10,13) -80.0759 calculate D2E/DX2 analytically ! ! D160 D(9,7,10,1) 119.4666 calculate D2E/DX2 analytically ! ! D161 D(9,7,10,11) -116.1036 calculate D2E/DX2 analytically ! ! D162 D(9,7,10,12) 0.0124 calculate D2E/DX2 analytically ! ! D163 D(9,7,10,13) 163.8087 calculate D2E/DX2 analytically ! ! D164 D(7,8,16,2) 26.9367 calculate D2E/DX2 analytically ! ! D165 D(7,8,16,3) 3.8444 calculate D2E/DX2 analytically ! ! D166 D(7,8,17,11) -53.3545 calculate D2E/DX2 analytically ! ! D167 D(7,8,17,15) -18.0313 calculate D2E/DX2 analytically ! ! D168 D(19,8,17,11) -172.5529 calculate D2E/DX2 analytically ! ! D169 D(19,8,17,15) -137.2296 calculate D2E/DX2 analytically ! ! D170 D(1,10,11,15) 42.9871 calculate D2E/DX2 analytically ! ! D171 D(1,10,11,17) 75.453 calculate D2E/DX2 analytically ! ! D172 D(1,10,11,18) 21.1909 calculate D2E/DX2 analytically ! ! D173 D(7,10,11,15) -83.3282 calculate D2E/DX2 analytically ! ! D174 D(7,10,11,17) -50.8623 calculate D2E/DX2 analytically ! ! D175 D(7,10,11,18) -105.1244 calculate D2E/DX2 analytically ! ! D176 D(12,10,11,15) 158.7472 calculate D2E/DX2 analytically ! ! D177 D(12,10,11,17) -168.7869 calculate D2E/DX2 analytically ! ! D178 D(12,10,11,18) 136.951 calculate D2E/DX2 analytically ! ! D179 D(13,10,11,15) 2.0622 calculate D2E/DX2 analytically ! ! D180 D(13,10,11,17) 34.5281 calculate D2E/DX2 analytically ! ! D181 D(13,10,11,18) -19.7341 calculate D2E/DX2 analytically ! ! D182 D(7,10,13,3) -0.0193 calculate D2E/DX2 analytically ! ! D183 D(7,10,13,6) -153.59 calculate D2E/DX2 analytically ! ! D184 D(7,10,13,14) -133.8747 calculate D2E/DX2 analytically ! ! D185 D(7,10,13,15) 107.2641 calculate D2E/DX2 analytically ! ! D186 D(7,10,13,22) -89.2193 calculate D2E/DX2 analytically ! ! D187 D(11,10,13,3) -110.5289 calculate D2E/DX2 analytically ! ! D188 D(11,10,13,6) 95.9003 calculate D2E/DX2 analytically ! ! D189 D(11,10,13,14) 115.6157 calculate D2E/DX2 analytically ! ! D190 D(11,10,13,15) -3.2455 calculate D2E/DX2 analytically ! ! D191 D(11,10,13,22) 160.2711 calculate D2E/DX2 analytically ! ! D192 D(12,10,13,3) 139.3342 calculate D2E/DX2 analytically ! ! D193 D(12,10,13,6) -14.2366 calculate D2E/DX2 analytically ! ! D194 D(12,10,13,14) 5.4787 calculate D2E/DX2 analytically ! ! D195 D(12,10,13,15) -113.3825 calculate D2E/DX2 analytically ! ! D196 D(12,10,13,22) 50.1341 calculate D2E/DX2 analytically ! ! D197 D(10,11,15,1) -26.9562 calculate D2E/DX2 analytically ! ! D198 D(10,11,15,13) -3.9002 calculate D2E/DX2 analytically ! ! D199 D(10,11,17,8) 53.3432 calculate D2E/DX2 analytically ! ! D200 D(10,11,17,16) 17.9832 calculate D2E/DX2 analytically ! ! D201 D(18,11,17,8) 172.589 calculate D2E/DX2 analytically ! ! D202 D(18,11,17,16) 137.229 calculate D2E/DX2 analytically ! ! D203 D(22,13,14,1) -30.1549 calculate D2E/DX2 analytically ! ! D204 D(3,13,15,11) 89.2578 calculate D2E/DX2 analytically ! ! D205 D(3,13,15,17) 0.4725 calculate D2E/DX2 analytically ! ! D206 D(3,13,15,18) -178.9142 calculate D2E/DX2 analytically ! ! D207 D(6,13,15,11) -45.3401 calculate D2E/DX2 analytically ! ! D208 D(6,13,15,17) -134.1253 calculate D2E/DX2 analytically ! ! D209 D(6,13,15,18) 46.488 calculate D2E/DX2 analytically ! ! D210 D(10,13,15,11) 1.5007 calculate D2E/DX2 analytically ! ! D211 D(10,13,15,17) -87.2846 calculate D2E/DX2 analytically ! ! D212 D(10,13,15,18) 93.3287 calculate D2E/DX2 analytically ! ! D213 D(14,13,15,11) -114.4306 calculate D2E/DX2 analytically ! ! D214 D(14,13,15,17) 156.7842 calculate D2E/DX2 analytically ! ! D215 D(14,13,15,18) -22.6025 calculate D2E/DX2 analytically ! ! D216 D(22,13,15,11) -15.937 calculate D2E/DX2 analytically ! ! D217 D(22,13,15,17) -104.7223 calculate D2E/DX2 analytically ! ! D218 D(22,13,15,18) 75.891 calculate D2E/DX2 analytically ! ! D219 D(3,13,22,20) -0.0169 calculate D2E/DX2 analytically ! ! D220 D(3,13,22,23) 123.0477 calculate D2E/DX2 analytically ! ! D221 D(6,13,22,20) 153.2831 calculate D2E/DX2 analytically ! ! D222 D(6,13,22,23) -83.6523 calculate D2E/DX2 analytically ! ! D223 D(10,13,22,20) 91.4646 calculate D2E/DX2 analytically ! ! D224 D(10,13,22,23) -145.4709 calculate D2E/DX2 analytically ! ! D225 D(15,13,22,20) 112.7697 calculate D2E/DX2 analytically ! ! D226 D(15,13,22,23) -124.1657 calculate D2E/DX2 analytically ! ! D227 D(1,15,17,8) 8.4279 calculate D2E/DX2 analytically ! ! D228 D(1,15,17,16) -54.7139 calculate D2E/DX2 analytically ! ! D229 D(13,15,17,8) 62.3724 calculate D2E/DX2 analytically ! ! D230 D(13,15,17,16) -0.7694 calculate D2E/DX2 analytically ! ! D231 D(18,15,17,8) -118.1119 calculate D2E/DX2 analytically ! ! D232 D(18,15,17,16) 178.7464 calculate D2E/DX2 analytically ! ! D233 D(2,16,17,11) -8.3834 calculate D2E/DX2 analytically ! ! D234 D(2,16,17,15) 54.728 calculate D2E/DX2 analytically ! ! D235 D(3,16,17,11) -62.3402 calculate D2E/DX2 analytically ! ! D236 D(3,16,17,15) 0.7711 calculate D2E/DX2 analytically ! ! D237 D(19,16,17,11) 118.1433 calculate D2E/DX2 analytically ! ! D238 D(19,16,17,15) -178.7453 calculate D2E/DX2 analytically ! ! D239 D(2,20,22,1) 0.0029 calculate D2E/DX2 analytically ! ! D240 D(2,20,22,13) -51.2806 calculate D2E/DX2 analytically ! ! D241 D(2,20,22,14) -70.6095 calculate D2E/DX2 analytically ! ! D242 D(2,20,22,23) -169.7836 calculate D2E/DX2 analytically ! ! D243 D(3,20,22,1) 51.2924 calculate D2E/DX2 analytically ! ! D244 D(3,20,22,13) 0.009 calculate D2E/DX2 analytically ! ! D245 D(3,20,22,14) -19.3199 calculate D2E/DX2 analytically ! ! D246 D(3,20,22,23) -118.4941 calculate D2E/DX2 analytically ! ! D247 D(4,20,22,1) 70.6319 calculate D2E/DX2 analytically ! ! D248 D(4,20,22,13) 19.3484 calculate D2E/DX2 analytically ! ! D249 D(4,20,22,14) 0.0195 calculate D2E/DX2 analytically ! ! D250 D(4,20,22,23) -99.1546 calculate D2E/DX2 analytically ! ! D251 D(21,20,22,1) 169.7899 calculate D2E/DX2 analytically ! ! D252 D(21,20,22,13) 118.5064 calculate D2E/DX2 analytically ! ! D253 D(21,20,22,14) 99.1775 calculate D2E/DX2 analytically ! ! D254 D(21,20,22,23) 0.0034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383835 -1.359362 0.142203 2 6 0 -1.383057 1.359617 0.143087 3 6 0 0.299438 0.699373 -1.111226 4 1 0 -0.090157 1.356138 -1.891911 5 1 0 -1.214350 2.444020 0.039532 6 1 0 -1.215737 -2.443788 0.037913 7 6 0 -0.960968 0.760488 1.439204 8 1 0 0.052187 1.145211 1.737158 9 1 0 -1.680060 1.128884 2.224224 10 6 0 -0.961544 -0.761336 1.438759 11 1 0 0.051245 -1.147028 1.736693 12 1 0 -1.681087 -1.129644 2.223411 13 6 0 0.299281 -0.699218 -1.111327 14 1 0 -0.090337 -1.355784 -1.892169 15 6 0 1.422443 -1.139470 -0.237900 16 6 0 1.422730 1.139283 -0.237801 17 8 0 2.071416 -0.000197 0.280689 18 8 0 1.880223 -2.219676 0.097355 19 8 0 1.880785 2.219351 0.097524 20 6 0 -2.295268 0.704352 -0.664828 21 1 0 -2.885935 1.251364 -1.413842 22 6 0 -2.295652 -0.703052 -0.665311 23 1 0 -2.886565 -1.249248 -1.414725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718979 0.000000 3 C 2.939878 2.200003 0.000000 4 H 3.631138 2.410979 1.092059 0.000000 5 H 3.808541 1.102323 2.580618 2.485512 0.000000 6 H 1.102322 3.808536 3.673654 4.408014 4.887808 7 C 2.520871 1.488971 2.845532 3.494201 2.203988 8 H 3.298322 2.155680 2.893648 3.637979 2.484543 9 H 3.257903 2.114847 3.902322 4.418371 2.592170 10 C 1.488967 2.520889 3.197838 4.041828 3.506573 11 H 2.155676 3.298495 3.403151 4.410510 4.168658 12 H 2.114842 3.257758 4.288075 5.064192 4.214053 13 C 2.200002 2.939833 1.398591 2.232815 3.673622 14 H 2.410772 3.631363 2.232816 2.711922 4.408331 15 C 2.840427 3.776429 2.324905 3.354366 4.457695 16 C 3.776829 2.840082 1.489355 2.252095 2.955240 17 O 3.715544 3.715025 2.359392 3.351452 4.102269 18 O 3.375830 4.843803 3.532760 4.541588 5.597302 19 O 4.844267 3.375483 2.504410 2.930461 3.103820 20 C 2.396023 1.383556 2.632830 2.606352 2.165860 21 H 3.390202 2.166654 3.246979 2.838292 2.515735 22 C 1.383558 2.396026 2.983308 3.257149 3.401482 23 H 2.166644 3.390205 3.746979 3.851706 4.307133 6 7 8 9 10 6 H 0.000000 7 C 3.506552 0.000000 8 H 4.168450 1.123953 0.000000 9 H 4.214207 1.126528 1.799494 0.000000 10 C 2.204003 1.521824 2.179820 2.169367 0.000000 11 H 2.484489 2.179838 2.292239 2.900841 1.123950 12 H 2.592282 2.169366 2.900973 2.258528 1.126531 13 C 2.580612 3.197527 3.402476 4.287849 2.845431 14 H 2.485054 4.041615 4.409910 5.064137 3.493916 15 C 2.955894 3.478961 3.316357 4.564319 2.938973 16 C 4.458242 2.939022 2.403931 3.960932 3.479651 17 O 4.103103 3.334089 2.740538 4.373297 3.334562 18 O 3.104630 4.330624 4.165709 5.330295 3.464356 19 O 5.597934 3.464671 2.680662 4.288542 4.331540 20 C 3.401473 2.492079 3.387394 2.984180 2.890007 21 H 4.307122 3.476540 4.309597 3.834666 3.986424 22 C 2.165849 2.890037 3.834095 3.476256 2.492058 23 H 2.515701 3.986461 4.929915 4.511443 3.476512 11 12 13 14 15 11 H 0.000000 12 H 1.799492 0.000000 13 C 2.893661 3.902256 0.000000 14 H 3.637618 4.418102 1.092060 0.000000 15 C 2.404009 3.961066 1.489359 2.252088 0.000000 16 C 3.317652 4.565005 2.324924 3.354350 2.278753 17 O 2.741580 4.373911 2.359407 3.351433 1.409980 18 O 2.680142 4.288498 2.504413 2.930464 1.220165 19 O 4.167325 5.331238 3.532778 4.541563 3.406503 20 C 3.834193 3.476016 2.983464 3.257644 4.171729 21 H 4.930029 4.511149 3.747251 3.852452 5.065673 22 C 3.387427 2.984022 2.632987 2.606656 3.767940 23 H 4.309595 3.834516 3.247183 2.838696 4.468167 16 17 18 19 20 16 C 0.000000 17 O 1.409979 0.000000 18 O 3.406499 2.235230 0.000000 19 O 1.220166 2.235237 4.439027 0.000000 20 C 3.767629 4.523088 5.154182 4.507308 0.000000 21 H 4.467687 5.386387 6.086715 5.093412 1.099605 22 C 4.171730 4.523296 4.507742 5.154123 1.407404 23 H 5.065595 5.386662 5.094152 6.086518 2.174518 21 22 23 21 H 0.000000 22 C 2.174506 0.000000 23 H 2.500612 1.099604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383835 1.359362 0.142203 2 6 0 1.383057 -1.359617 0.143087 3 6 0 -0.299438 -0.699373 -1.111226 4 1 0 0.090157 -1.356138 -1.891911 5 1 0 1.214349 -2.444020 0.039532 6 1 0 1.215738 2.443788 0.037913 7 6 0 0.960968 -0.760488 1.439204 8 1 0 -0.052187 -1.145211 1.737158 9 1 0 1.680060 -1.128884 2.224224 10 6 0 0.961544 0.761336 1.438759 11 1 0 -0.051245 1.147028 1.736693 12 1 0 1.681087 1.129644 2.223411 13 6 0 -0.299281 0.699218 -1.111327 14 1 0 0.090337 1.355784 -1.892169 15 6 0 -1.422443 1.139470 -0.237900 16 6 0 -1.422730 -1.139283 -0.237801 17 8 0 -2.071416 0.000197 0.280689 18 8 0 -1.880222 2.219676 0.097355 19 8 0 -1.880785 -2.219351 0.097524 20 6 0 2.295268 -0.704353 -0.664828 21 1 0 2.885935 -1.251365 -1.413842 22 6 0 2.295652 0.703051 -0.665311 23 1 0 2.886565 1.249247 -1.414725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166680 0.8828632 0.6769801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6622137754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.509874450678E-01 A.U. after 16 cycles Convg = 0.9325D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.71D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.60D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.84D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.05D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.62D-06 Max=7.65D-05 LinEq1: Iter= 6 NonCon= 8 RMS=1.35D-06 Max=1.48D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.52D-07 Max=4.90D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55736 -1.45639 -1.44640 -1.37128 -1.23673 Alpha occ. eigenvalues -- -1.18820 -1.18287 -0.97239 -0.89407 -0.86645 Alpha occ. eigenvalues -- -0.83324 -0.81355 -0.68111 -0.66458 -0.65468 Alpha occ. eigenvalues -- -0.64494 -0.63323 -0.59213 -0.58300 -0.57120 Alpha occ. eigenvalues -- -0.55605 -0.55033 -0.54518 -0.53058 -0.52117 Alpha occ. eigenvalues -- -0.47896 -0.46849 -0.45636 -0.45536 -0.44445 Alpha occ. eigenvalues -- -0.43413 -0.42688 -0.36892 -0.34146 Alpha virt. eigenvalues -- -0.04188 -0.01918 0.03530 0.05094 0.06230 Alpha virt. eigenvalues -- 0.06518 0.09031 0.10372 0.11634 0.11952 Alpha virt. eigenvalues -- 0.12453 0.12895 0.13443 0.13835 0.14277 Alpha virt. eigenvalues -- 0.14552 0.14906 0.15341 0.15658 0.15940 Alpha virt. eigenvalues -- 0.15946 0.16535 0.17813 0.18307 0.19263 Alpha virt. eigenvalues -- 0.19383 0.22466 0.22806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094728 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.094747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197934 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861943 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861955 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893806 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897021 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149876 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893803 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897030 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.197959 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825990 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.676874 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.676875 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264064 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.260216 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.260216 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148573 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860954 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148610 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860954 Mulliken atomic charges: 1 1 C -0.094728 2 C -0.094747 3 C -0.197934 4 H 0.174008 5 H 0.138057 6 H 0.138045 7 C -0.149879 8 H 0.106194 9 H 0.102979 10 C -0.149876 11 H 0.106197 12 H 0.102970 13 C -0.197959 14 H 0.174010 15 C 0.323126 16 C 0.323125 17 O -0.264064 18 O -0.260216 19 O -0.260216 20 C -0.148573 21 H 0.139046 22 C -0.148610 23 H 0.139046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043317 2 C 0.043310 3 C -0.023926 7 C 0.059293 10 C 0.059291 13 C -0.023950 15 C 0.323126 16 C 0.323125 17 O -0.264064 18 O -0.260216 19 O -0.260216 20 C -0.009527 22 C -0.009563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.094728 2 C -0.094747 3 C -0.197934 4 H 0.174008 5 H 0.138057 6 H 0.138045 7 C -0.149879 8 H 0.106194 9 H 0.102979 10 C -0.149876 11 H 0.106197 12 H 0.102970 13 C -0.197959 14 H 0.174010 15 C 0.323126 16 C 0.323125 17 O -0.264064 18 O -0.260216 19 O -0.260216 20 C -0.148573 21 H 0.139046 22 C -0.148610 23 H 0.139046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043317 2 C 0.043310 3 C -0.023926 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.059293 8 H 0.000000 9 H 0.000000 10 C 0.059291 11 H 0.000000 12 H 0.000000 13 C -0.023950 14 H 0.000000 15 C 0.323126 16 C 0.323125 17 O -0.264064 18 O -0.260216 19 O -0.260216 20 C -0.009527 21 H 0.000000 22 C -0.009563 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0479 Y= -0.0006 Z= -1.8540 Tot= 5.3776 N-N= 4.706622137754D+02 E-N=-8.434248180872D+02 KE=-4.715736279484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.248 0.003 118.857 -11.769 -0.006 51.551 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007259176 -0.002831217 0.005442751 2 6 -0.007255569 0.002831763 0.005444401 3 6 0.007270621 -0.002819258 -0.005383805 4 1 -0.000001060 -0.000019883 -0.000018415 5 1 -0.000030696 0.000017946 0.000019176 6 1 -0.000029872 -0.000017823 0.000021235 7 6 -0.000030512 -0.000024852 0.000031975 8 1 -0.000008243 0.000003375 -0.000035475 9 1 0.000016441 -0.000002196 -0.000001266 10 6 -0.000033456 0.000024278 0.000032610 11 1 -0.000006648 -0.000001479 -0.000035651 12 1 0.000017156 0.000002240 -0.000001585 13 6 0.007273186 0.002821163 -0.005387123 14 1 -0.000001232 0.000020336 -0.000019350 15 6 0.000039178 0.000006454 -0.000000941 16 6 0.000040250 -0.000008579 -0.000000531 17 8 0.000032589 0.000000056 -0.000051149 18 8 -0.000010357 0.000021628 0.000009584 19 8 -0.000011109 -0.000022947 0.000009621 20 6 -0.000019482 -0.000081028 -0.000041879 21 1 0.000011517 0.000019318 0.000003336 22 6 -0.000013299 0.000077914 -0.000040667 23 1 0.000009773 -0.000017207 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273186 RMS 0.002285280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002162698 RMS 0.000319408 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01924 0.00031 0.00101 0.00236 0.00266 Eigenvalues --- 0.00290 0.00345 0.00419 0.00579 0.00669 Eigenvalues --- 0.00745 0.00758 0.00787 0.00878 0.00979 Eigenvalues --- 0.00993 0.01082 0.01114 0.01295 0.01366 Eigenvalues --- 0.01402 0.01467 0.01615 0.01754 0.01888 Eigenvalues --- 0.02144 0.02364 0.02684 0.02915 0.03001 Eigenvalues --- 0.03190 0.03494 0.03710 0.03986 0.05296 Eigenvalues --- 0.05331 0.05592 0.05925 0.07571 0.10435 Eigenvalues --- 0.11759 0.13448 0.14637 0.19832 0.21573 Eigenvalues --- 0.23081 0.23989 0.24638 0.25547 0.26096 Eigenvalues --- 0.27118 0.27654 0.29160 0.32416 0.33321 Eigenvalues --- 0.34347 0.35668 0.37349 0.37678 0.41960 Eigenvalues --- 0.59973 0.91304 0.92066 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R5 1 -0.31014 -0.31012 -0.20726 -0.20725 -0.17636 R11 R15 R29 R8 R4 1 -0.17628 -0.16341 -0.16341 -0.13725 -0.13720 RFO step: Lambda0=1.660148012D-03 Lambda=-4.24355916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00801262 RMS(Int)= 0.00024866 Iteration 2 RMS(Cart)= 0.00014957 RMS(Int)= 0.00015570 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08309 -0.00042 0.00000 -0.00022 -0.00015 2.08294 R2 2.81374 -0.00024 0.00000 0.00151 0.00149 2.81523 R3 4.15740 0.00216 0.00000 -0.06519 -0.06537 4.09203 R4 4.55570 0.00130 0.00000 0.02184 0.02168 4.57738 R5 5.36763 0.00107 0.00000 -0.03015 -0.03035 5.33728 R6 2.61455 -0.00016 0.00000 0.02039 0.02040 2.63495 R7 4.15740 0.00216 0.00000 -0.06519 -0.06537 4.09204 R8 4.55609 0.00130 0.00000 0.02158 0.02143 4.57752 R9 2.08309 -0.00042 0.00000 -0.00022 -0.00015 2.08294 R10 2.81375 -0.00024 0.00000 0.00151 0.00148 2.81523 R11 5.36698 0.00107 0.00000 -0.02976 -0.02996 5.33701 R12 2.61454 -0.00016 0.00000 0.02039 0.02041 2.63495 R13 2.06369 -0.00044 0.00000 0.00070 0.00103 2.06472 R14 4.87666 0.00131 0.00000 -0.04807 -0.04825 4.82842 R15 5.37728 0.00111 0.00000 -0.02805 -0.02803 5.34925 R16 2.64295 -0.00061 0.00000 0.02188 0.02176 2.66471 R17 2.81447 -0.00041 0.00000 -0.00265 -0.00247 2.81201 R18 4.97533 0.00109 0.00000 -0.00106 -0.00113 4.97420 R19 4.92529 0.00063 0.00000 0.07109 0.07141 4.99670 R20 4.87665 0.00131 0.00000 -0.04807 -0.04825 4.82840 R21 2.12396 0.00015 0.00000 0.00014 0.00018 2.12414 R22 2.12883 -0.00001 0.00000 -0.00069 -0.00069 2.12814 R23 2.87583 0.00030 0.00000 0.00050 0.00051 2.87634 R24 4.54277 0.00030 0.00000 0.01950 0.01958 4.56236 R25 5.17887 0.00020 0.00000 0.02765 0.02770 5.20657 R26 5.06572 -0.00005 0.00000 0.02090 0.02093 5.08664 R27 2.12396 0.00015 0.00000 0.00015 0.00018 2.12414 R28 2.12883 -0.00001 0.00000 -0.00070 -0.00070 2.12814 R29 5.37709 0.00111 0.00000 -0.02791 -0.02789 5.34920 R30 4.54292 0.00030 0.00000 0.01951 0.01959 4.56251 R31 5.18084 0.00020 0.00000 0.02684 0.02690 5.20774 R32 5.06474 -0.00005 0.00000 0.02133 0.02136 5.08610 R33 2.06369 -0.00044 0.00000 0.00070 0.00103 2.06473 R34 2.81448 -0.00041 0.00000 -0.00265 -0.00247 2.81201 R35 4.97562 0.00109 0.00000 -0.00123 -0.00130 4.97433 R36 4.92587 0.00063 0.00000 0.07084 0.07116 4.99703 R37 2.66448 -0.00016 0.00000 -0.00058 -0.00075 2.66373 R38 2.30578 -0.00001 0.00000 0.00077 0.00076 2.30654 R39 2.66447 -0.00016 0.00000 -0.00058 -0.00075 2.66373 R40 2.30578 -0.00001 0.00000 0.00077 0.00076 2.30654 R41 2.07795 0.00000 0.00000 -0.00019 -0.00019 2.07777 R42 2.65961 0.00031 0.00000 -0.02080 -0.02054 2.63906 R43 2.07795 0.00000 0.00000 -0.00018 -0.00018 2.07777 A1 2.02000 0.00013 0.00000 0.00222 0.00197 2.02197 A2 1.40990 -0.00007 0.00000 0.00600 0.00619 1.41609 A3 1.48352 -0.00016 0.00000 0.00668 0.00664 1.49017 A4 2.10824 0.00011 0.00000 -0.00525 -0.00552 2.10272 A5 2.19204 -0.00052 0.00000 0.01169 0.01149 2.20353 A6 1.37477 -0.00011 0.00000 0.01160 0.01167 1.38644 A7 2.09974 0.00005 0.00000 -0.01076 -0.01110 2.08864 A8 0.87221 -0.00038 0.00000 0.00091 0.00066 0.87287 A9 2.13683 -0.00048 0.00000 0.02098 0.02099 2.15782 A10 1.41016 -0.00007 0.00000 0.00588 0.00606 1.41622 A11 2.19215 -0.00052 0.00000 0.01162 0.01142 2.20356 A12 0.87227 -0.00038 0.00000 0.00088 0.00063 0.87290 A13 2.01998 0.00013 0.00000 0.00223 0.00198 2.02196 A14 1.48321 -0.00016 0.00000 0.00684 0.00681 1.49001 A15 2.10826 0.00011 0.00000 -0.00527 -0.00554 2.10272 A16 1.37502 -0.00011 0.00000 0.01146 0.01153 1.38655 A17 2.09976 0.00005 0.00000 -0.01077 -0.01110 2.08866 A18 2.13685 -0.00048 0.00000 0.02097 0.02098 2.15783 A19 1.87556 0.00001 0.00000 -0.00001 -0.00005 1.87551 A20 1.26917 -0.00011 0.00000 0.03647 0.03672 1.30589 A21 2.05986 -0.00038 0.00000 0.04470 0.04497 2.10482 A22 2.21593 0.00009 0.00000 -0.01760 -0.01824 2.19770 A23 2.10676 0.00000 0.00000 -0.00490 -0.00612 2.10064 A24 0.83115 -0.00029 0.00000 0.00700 0.00699 0.83814 A25 2.31315 -0.00020 0.00000 0.00423 0.00425 2.31740 A26 1.55202 -0.00015 0.00000 0.01170 0.01168 1.56370 A27 0.85663 -0.00031 0.00000 0.00705 0.00701 0.86364 A28 1.59229 0.00008 0.00000 -0.00180 -0.00179 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0.00046 0.00000 -0.06597 -0.06603 -0.46052 D216 -0.27815 -0.00006 0.00000 0.00319 0.00333 -0.27482 D217 -1.82775 -0.00014 0.00000 0.00213 0.00227 -1.82548 D218 1.32455 -0.00004 0.00000 -0.00540 -0.00527 1.31928 D219 -0.00029 0.00000 0.00000 0.00014 0.00014 -0.00015 D220 2.14759 -0.00006 0.00000 0.02114 0.02134 2.16892 D221 2.67530 -0.00008 0.00000 0.00526 0.00529 2.68059 D222 -1.46001 -0.00014 0.00000 0.02626 0.02648 -1.43352 D223 1.59636 0.00004 0.00000 0.00073 0.00069 1.59705 D224 -2.53895 -0.00002 0.00000 0.02173 0.02189 -2.51706 D225 1.96820 0.00010 0.00000 -0.00239 -0.00256 1.96565 D226 -2.16710 0.00004 0.00000 0.01861 0.01864 -2.14846 D227 0.14709 -0.00017 0.00000 0.00887 0.00884 0.15593 D228 -0.95494 -0.00024 0.00000 0.01159 0.01158 -0.94335 D229 1.08860 0.00026 0.00000 -0.00617 -0.00620 1.08240 D230 -0.01343 0.00019 0.00000 -0.00345 -0.00346 -0.01688 D231 -2.06144 0.00018 0.00000 -0.00023 -0.00025 -2.06169 D232 3.11971 0.00011 0.00000 0.00250 0.00250 3.12221 D233 -0.14632 0.00017 0.00000 -0.00923 -0.00920 -0.15552 D234 0.95518 0.00024 0.00000 -0.01172 -0.01171 0.94347 D235 -1.08804 -0.00026 0.00000 0.00593 0.00596 -1.08208 D236 0.01346 -0.00019 0.00000 0.00345 0.00346 0.01692 D237 2.06199 -0.00018 0.00000 -0.00001 0.00001 2.06200 D238 -3.11969 -0.00011 0.00000 -0.00249 -0.00249 -3.12219 D239 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D240 -0.89502 -0.00045 0.00000 0.02509 0.02491 -0.87011 D241 -1.23237 -0.00028 0.00000 0.02098 0.02105 -1.21132 D242 -2.96328 -0.00023 0.00000 -0.00776 -0.00786 -2.97114 D243 0.89522 0.00045 0.00000 -0.02517 -0.02499 0.87023 D244 0.00016 0.00000 0.00000 -0.00007 -0.00008 0.00008 D245 -0.33720 0.00017 0.00000 -0.00419 -0.00393 -0.34112 D246 -2.06811 0.00023 0.00000 -0.03292 -0.03284 -2.10095 D247 1.23276 0.00028 0.00000 -0.02116 -0.02123 1.21153 D248 0.33769 -0.00017 0.00000 0.00394 0.00368 0.34138 D249 0.00034 0.00000 0.00000 -0.00017 -0.00017 0.00017 D250 -1.73057 0.00006 0.00000 -0.02891 -0.02908 -1.75965 D251 2.96339 0.00022 0.00000 0.00771 0.00781 2.97120 D252 2.06833 -0.00023 0.00000 0.03281 0.03272 2.10105 D253 1.73097 -0.00006 0.00000 0.02870 0.02887 1.75984 D254 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.050332 0.001800 NO RMS Displacement 0.008046 0.001200 NO Predicted change in Energy= 6.733670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367309 -1.354608 0.132787 2 6 0 -1.366665 1.354883 0.133582 3 6 0 0.291534 0.705171 -1.098190 4 1 0 -0.063707 1.346323 -1.908443 5 1 0 -1.206715 2.440508 0.029783 6 1 0 -1.207860 -2.440244 0.028338 7 6 0 -0.963009 0.760702 1.438719 8 1 0 0.047622 1.145211 1.745740 9 1 0 -1.690762 1.130390 2.214570 10 6 0 -0.963476 -0.761393 1.438309 11 1 0 0.046867 -1.146704 1.745266 12 1 0 -1.691581 -1.131048 2.213847 13 6 0 0.291319 -0.704934 -1.098423 14 1 0 -0.064018 -1.345711 -1.908934 15 6 0 1.424432 -1.139919 -0.237527 16 6 0 1.424819 1.139543 -0.237216 17 8 0 2.076591 -0.000368 0.275349 18 8 0 1.885629 -2.218999 0.098143 19 8 0 1.886395 2.218377 0.098722 20 6 0 -2.304452 0.698860 -0.662920 21 1 0 -2.912570 1.255622 -1.390330 22 6 0 -2.304767 -0.697672 -0.663349 23 1 0 -2.913121 -1.253712 -1.391113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709491 0.000000 3 C 2.917148 2.165413 0.000000 4 H 3.627813 2.422321 1.092604 0.000000 5 H 3.799908 1.102243 2.555087 2.502085 0.000000 6 H 1.102243 3.799905 3.662087 4.404350 4.880752 7 C 2.518621 1.489756 2.830701 3.514995 2.205956 8 H 3.294349 2.154814 2.888090 3.661406 2.489109 9 H 3.257861 2.118005 3.883901 4.437699 2.593068 10 C 1.489756 2.518630 3.187426 4.056205 3.506463 11 H 2.154810 3.294470 3.402138 4.424591 4.169225 12 H 2.118004 3.257748 4.274814 5.077461 4.214409 13 C 2.165410 2.917120 1.410104 2.233793 3.662070 14 H 2.422245 3.627942 2.233795 2.692034 4.404524 15 C 2.824366 3.761912 2.329926 3.344835 4.451275 16 C 3.762136 2.824225 1.488049 2.247547 2.947673 17 O 3.703341 3.703082 2.360259 3.341168 4.098571 18 O 3.366003 4.832319 3.538802 4.531868 5.592698 19 O 4.832594 3.365893 2.503192 2.931226 3.101842 20 C 2.393349 1.394355 2.632232 2.644140 2.172142 21 H 3.394262 2.173012 3.264143 2.897013 2.516071 22 C 1.394355 2.393348 2.982925 3.278800 3.396222 23 H 2.173013 3.394258 3.767339 3.891912 4.310224 6 7 8 9 10 6 H 0.000000 7 C 3.506448 0.000000 8 H 4.169075 1.124047 0.000000 9 H 4.214526 1.126161 1.800555 0.000000 10 C 2.205965 1.522095 2.179901 2.170339 0.000000 11 H 2.489062 2.179912 2.291915 2.902543 1.124046 12 H 2.593150 2.170336 2.902637 2.261439 1.126162 13 C 2.555079 3.187243 3.401718 4.274691 2.830673 14 H 2.501879 4.056100 4.424229 5.077466 3.514896 15 C 2.947964 3.481671 3.324271 4.568536 2.941737 16 C 4.451561 2.941769 2.414295 3.964617 3.482082 17 O 4.098979 3.342428 2.755198 4.385447 3.342700 18 O 3.102177 4.334801 4.172620 5.337438 3.469591 19 O 5.593042 3.469799 2.691736 4.296112 4.335353 20 C 3.396222 2.494030 3.396046 2.973682 2.888896 21 H 4.310229 3.471204 4.313915 3.808386 3.983531 22 C 2.172139 2.888921 3.838445 3.464279 2.494011 23 H 2.516070 3.983560 4.935653 4.492110 3.471185 11 12 13 14 15 11 H 0.000000 12 H 1.800559 0.000000 13 C 2.888164 3.883889 0.000000 14 H 3.661295 4.437608 1.092606 0.000000 15 C 2.414374 3.964700 1.488053 2.247541 0.000000 16 C 3.325043 4.568943 2.329934 3.344812 2.279462 17 O 2.755816 4.385810 2.360267 3.341145 1.409585 18 O 2.691446 4.296076 2.503196 2.931232 1.220570 19 O 4.173576 5.338006 3.538809 4.531834 3.406556 20 C 3.838512 3.464097 2.983006 3.279080 4.179312 21 H 4.935727 4.491893 3.767478 3.892316 5.086960 22 C 3.396062 2.973561 2.632301 2.644313 3.779397 23 H 4.313914 3.808272 3.264239 2.897238 4.489775 16 17 18 19 20 16 C 0.000000 17 O 1.409584 0.000000 18 O 3.406555 2.233874 0.000000 19 O 1.220569 2.233876 4.437376 0.000000 20 C 3.779271 4.534624 5.162355 4.522414 0.000000 21 H 4.489554 5.407747 6.108294 5.116076 1.099507 22 C 4.179326 4.534720 4.522580 5.162358 1.396533 23 H 5.086932 5.407882 5.116411 6.108221 2.171009 21 22 23 21 H 0.000000 22 C 2.171010 0.000000 23 H 2.509334 1.099506 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368248 1.354663 0.133623 2 6 0 1.367817 -1.354827 0.134120 3 6 0 -0.289517 -0.705110 -1.098813 4 1 0 0.066377 -1.346147 -1.908872 5 1 0 1.208030 -2.440454 0.030084 6 1 0 1.208793 2.440298 0.029173 7 6 0 0.963143 -0.760821 1.439022 8 1 0 -0.047685 -1.145443 1.745249 9 1 0 1.690349 -1.130537 2.215373 10 6 0 0.963491 0.761274 1.438779 11 1 0 -0.047109 1.146472 1.745027 12 1 0 1.690990 1.130902 2.214898 13 6 0 -0.289412 0.704994 -1.098892 14 1 0 0.066478 1.345888 -1.909069 15 6 0 -1.423200 1.139796 -0.238791 16 6 0 -1.423408 -1.139666 -0.238730 17 8 0 -2.075650 0.000138 0.273475 18 8 0 -1.884731 2.218803 0.096654 19 8 0 -1.885148 -2.218573 0.096747 20 6 0 2.306145 -0.698644 -0.661613 21 1 0 2.914847 -1.255278 -1.388631 22 6 0 2.306351 0.697889 -0.661888 23 1 0 2.915201 1.254056 -1.389138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207015 0.8821968 0.6761636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6989539408 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.504248528866E-01 A.U. after 14 cycles Convg = 0.5243D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354745 -0.000382329 0.000056728 2 6 0.001354769 0.000382583 0.000055816 3 6 -0.000590452 0.001442816 0.000377485 4 1 0.000055027 0.000022668 -0.000133049 5 1 -0.000086592 0.000094427 0.000057917 6 1 -0.000086375 -0.000094298 0.000058643 7 6 -0.000110453 -0.000019993 0.000228458 8 1 -0.000042589 0.000008340 -0.000012633 9 1 0.000022606 -0.000016008 0.000032602 10 6 -0.000110640 0.000019525 0.000227372 11 1 -0.000042010 -0.000006977 -0.000012524 12 1 0.000023093 0.000015377 0.000032671 13 6 -0.000591396 -0.001443320 0.000375062 14 1 0.000054096 -0.000021666 -0.000132227 15 6 0.000256783 -0.000123651 -0.000026759 16 6 0.000256184 0.000122222 -0.000025797 17 8 0.000044764 -0.000000421 0.000038560 18 8 -0.000024888 0.000002557 0.000018923 19 8 -0.000024698 -0.000001936 0.000019398 20 6 -0.000777619 -0.001074400 -0.000702574 21 1 -0.000078364 0.000012716 0.000084234 22 6 -0.000777525 0.001074542 -0.000702394 23 1 -0.000078465 -0.000012773 0.000084088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443320 RMS 0.000451008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000814560 RMS 0.000095171 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02324 0.00031 0.00101 0.00242 0.00265 Eigenvalues --- 0.00290 0.00352 0.00419 0.00579 0.00669 Eigenvalues --- 0.00744 0.00762 0.00862 0.00878 0.00991 Eigenvalues --- 0.00993 0.01080 0.01114 0.01300 0.01366 Eigenvalues --- 0.01400 0.01467 0.01614 0.01753 0.01888 Eigenvalues --- 0.02142 0.02361 0.02683 0.02913 0.03000 Eigenvalues --- 0.03190 0.03494 0.03709 0.03985 0.05295 Eigenvalues --- 0.05329 0.05590 0.05924 0.07569 0.10430 Eigenvalues --- 0.11758 0.13443 0.14634 0.19830 0.21556 Eigenvalues --- 0.23078 0.23986 0.24637 0.25543 0.26081 Eigenvalues --- 0.27096 0.27631 0.29137 0.32414 0.33316 Eigenvalues --- 0.34343 0.35667 0.37346 0.37610 0.41956 Eigenvalues --- 0.59937 0.91303 0.92065 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R5 1 -0.30947 -0.30946 -0.20429 -0.20428 -0.17501 R11 R15 R29 R8 R4 1 -0.17490 -0.15963 -0.15961 -0.13451 -0.13445 RFO step: Lambda0=2.558072388D-05 Lambda=-1.36825714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099732 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00008 0.00000 0.00003 0.00003 2.08296 R2 2.81523 0.00013 0.00000 0.00004 0.00004 2.81527 R3 4.09203 -0.00024 0.00000 0.01028 0.01028 4.10231 R4 4.57738 -0.00009 0.00000 0.00173 0.00173 4.57911 R5 5.33728 -0.00009 0.00000 0.00941 0.00941 5.34668 R6 2.63495 0.00081 0.00000 -0.00015 -0.00015 2.63480 R7 4.09204 -0.00024 0.00000 0.01029 0.01029 4.10233 R8 4.57752 -0.00009 0.00000 0.00159 0.00159 4.57912 R9 2.08294 0.00008 0.00000 0.00003 0.00003 2.08296 R10 2.81523 0.00013 0.00000 0.00003 0.00003 2.81526 R11 5.33701 -0.00009 0.00000 0.00966 0.00966 5.34668 R12 2.63495 0.00081 0.00000 -0.00015 -0.00015 2.63480 R13 2.06472 0.00010 0.00000 -0.00007 -0.00007 2.06466 R14 4.82842 -0.00009 0.00000 0.01088 0.01088 4.83929 R15 5.34925 0.00001 0.00000 0.00597 0.00597 5.35522 R16 2.66471 0.00080 0.00000 -0.00019 -0.00019 2.66452 R17 2.81201 0.00014 0.00000 0.00034 0.00034 2.81234 R18 4.97420 0.00015 0.00000 0.00575 0.00575 4.97994 R19 4.99670 0.00011 0.00000 -0.00158 -0.00158 4.99512 R20 4.82840 -0.00009 0.00000 0.01088 0.01088 4.83928 R21 2.12414 0.00002 0.00000 -0.00006 -0.00006 2.12408 R22 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R23 2.87634 0.00013 0.00000 -0.00003 -0.00003 2.87631 R24 4.56236 0.00002 0.00000 0.00346 0.00346 4.56582 R25 5.20657 0.00006 0.00000 0.00542 0.00542 5.21199 R26 5.08664 0.00004 0.00000 0.00265 0.00265 5.08929 R27 2.12414 0.00002 0.00000 -0.00006 -0.00006 2.12408 R28 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R29 5.34920 0.00001 0.00000 0.00601 0.00601 5.35521 R30 4.56251 0.00002 0.00000 0.00332 0.00332 4.56583 R31 5.20774 0.00006 0.00000 0.00438 0.00438 5.21212 R32 5.08610 0.00004 0.00000 0.00312 0.00312 5.08922 R33 2.06473 0.00010 0.00000 -0.00007 -0.00007 2.06466 R34 2.81201 0.00014 0.00000 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0.00000 -0.00005 -0.00005 0.03717 D180 0.59870 0.00009 0.00000 -0.00007 -0.00007 0.59863 D181 -0.33878 0.00004 0.00000 -0.00036 -0.00036 -0.33915 D182 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00002 D183 -2.68144 -0.00002 0.00000 0.00094 0.00094 -2.68050 D184 -2.33714 0.00001 0.00000 0.00119 0.00119 -2.33596 D185 1.86862 -0.00004 0.00000 0.00023 0.00023 1.86885 D186 -1.55339 0.00009 0.00000 -0.00002 -0.00002 -1.55341 D187 -1.92771 0.00000 0.00000 0.00003 0.00003 -1.92768 D188 1.67422 -0.00002 0.00000 0.00081 0.00080 1.67502 D189 2.01852 0.00001 0.00000 0.00106 0.00105 2.01957 D190 -0.05890 -0.00004 0.00000 0.00009 0.00009 -0.05881 D191 2.80227 0.00009 0.00000 -0.00015 -0.00016 2.80212 D192 2.41788 -0.00001 0.00000 0.00408 0.00408 2.42196 D193 -0.26338 -0.00003 0.00000 0.00485 0.00486 -0.25852 D194 0.08092 0.00000 0.00000 0.00511 0.00511 0.08602 D195 -1.99650 -0.00005 0.00000 0.00414 0.00415 -1.99236 D196 0.86467 0.00008 0.00000 0.00389 0.00390 0.86857 D197 -0.46718 -0.00002 0.00000 -0.00050 -0.00050 -0.46769 D198 -0.07014 -0.00005 0.00000 0.00005 0.00005 -0.07009 D199 0.93922 -0.00001 0.00000 -0.00104 -0.00104 0.93818 D200 0.32477 0.00004 0.00000 -0.00050 -0.00050 0.32427 D201 3.01469 0.00001 0.00000 -0.00001 -0.00001 3.01468 D202 2.40024 0.00006 0.00000 0.00054 0.00053 2.40077 D203 -0.52605 -0.00016 0.00000 0.00034 0.00034 -0.52571 D204 1.56101 -0.00004 0.00000 0.00000 0.00000 1.56101 D205 0.01035 0.00001 0.00000 -0.00041 -0.00041 0.00995 D206 -3.12808 -0.00004 0.00000 -0.00061 -0.00061 -3.12869 D207 -0.79655 -0.00003 0.00000 0.00136 0.00136 -0.79518 D208 -2.34720 0.00001 0.00000 0.00096 0.00096 -2.34625 D209 0.79755 -0.00004 0.00000 0.00075 0.00075 0.79830 D210 0.02714 0.00002 0.00000 -0.00007 -0.00007 0.02706 D211 -1.52352 0.00007 0.00000 -0.00048 -0.00048 -1.52400 D212 1.62123 0.00001 0.00000 -0.00068 -0.00068 1.62055 D213 -2.05462 -0.00007 0.00000 0.00472 0.00472 -2.04989 D214 2.67791 -0.00002 0.00000 0.00432 0.00432 2.68223 D215 -0.46052 -0.00007 0.00000 0.00411 0.00411 -0.45641 D216 -0.27482 0.00008 0.00000 0.00001 0.00001 -0.27481 D217 -1.82548 0.00012 0.00000 -0.00040 -0.00039 -1.82587 D218 1.31928 0.00007 0.00000 -0.00060 -0.00060 1.31868 D219 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00002 D220 2.16892 0.00006 0.00000 -0.00016 -0.00016 2.16876 D221 2.68059 -0.00007 0.00000 -0.00073 -0.00073 2.67985 D222 -1.43352 -0.00001 0.00000 -0.00103 -0.00103 -1.43456 D223 1.59705 0.00000 0.00000 -0.00004 -0.00004 1.59701 D224 -2.51706 0.00006 0.00000 -0.00034 -0.00034 -2.51740 D225 1.96565 -0.00011 0.00000 0.00018 0.00018 1.96582 D226 -2.14846 -0.00005 0.00000 -0.00012 -0.00012 -2.14859 D227 0.15593 0.00004 0.00000 -0.00088 -0.00087 0.15506 D228 -0.94335 0.00004 0.00000 -0.00019 -0.00019 -0.94354 D229 1.08240 -0.00002 0.00000 0.00002 0.00002 1.08242 D230 -0.01688 -0.00002 0.00000 0.00070 0.00070 -0.01618 D231 -2.06169 0.00002 0.00000 0.00018 0.00018 -2.06151 D232 3.12221 0.00002 0.00000 0.00086 0.00086 3.12308 D233 -0.15552 -0.00004 0.00000 0.00051 0.00051 -0.15501 D234 0.94347 -0.00004 0.00000 0.00008 0.00008 0.94356 D235 -1.08208 0.00002 0.00000 -0.00030 -0.00030 -1.08238 D236 0.01692 0.00002 0.00000 -0.00073 -0.00073 0.01619 D237 2.06200 -0.00002 0.00000 -0.00046 -0.00046 2.06154 D238 -3.12219 -0.00002 0.00000 -0.00089 -0.00089 -3.12307 D239 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D240 -0.87011 0.00007 0.00000 -0.00226 -0.00226 -0.87237 D241 -1.21132 0.00006 0.00000 -0.00172 -0.00172 -1.21303 D242 -2.97114 -0.00003 0.00000 -0.00208 -0.00208 -2.97322 D243 0.87023 -0.00007 0.00000 0.00215 0.00215 0.87238 D244 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D245 -0.34112 -0.00001 0.00000 0.00047 0.00048 -0.34065 D246 -2.10095 -0.00010 0.00000 0.00011 0.00011 -2.10084 D247 1.21153 -0.00006 0.00000 0.00153 0.00152 1.21305 D248 0.34138 0.00001 0.00000 -0.00070 -0.00070 0.34067 D249 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D250 -1.75965 -0.00009 0.00000 -0.00052 -0.00052 -1.76017 D251 2.97120 0.00003 0.00000 0.00202 0.00202 2.97322 D252 2.10105 0.00010 0.00000 -0.00020 -0.00020 2.10085 D253 1.75984 0.00009 0.00000 0.00035 0.00035 1.76019 D254 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy= 5.963158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369543 -1.355415 0.133827 2 6 0 -1.369001 1.355732 0.134533 3 6 0 0.294302 0.705144 -1.099477 4 1 0 -0.064166 1.347512 -1.907296 5 1 0 -1.210149 2.441610 0.031555 6 1 0 -1.211129 -2.441304 0.030285 7 6 0 -0.964213 0.760777 1.438987 8 1 0 0.046697 1.145379 1.744852 9 1 0 -1.690973 1.130316 2.215843 10 6 0 -0.964532 -0.761300 1.438596 11 1 0 0.046210 -1.146482 1.744284 12 1 0 -1.691462 -1.130935 2.215247 13 6 0 0.294029 -0.704861 -1.099824 14 1 0 -0.064665 -1.346695 -1.907968 15 6 0 1.426923 -1.140107 -0.238465 16 6 0 1.427371 1.139530 -0.237919 17 8 0 2.079250 -0.000540 0.274297 18 8 0 1.887541 -2.219250 0.097636 19 8 0 1.888417 2.218329 0.098695 20 6 0 -2.304682 0.698969 -0.663697 21 1 0 -2.912783 1.255478 -1.391284 22 6 0 -2.304961 -0.697861 -0.664061 23 1 0 -2.913285 -1.253747 -1.391936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711147 0.000000 3 C 2.921528 2.170857 0.000000 4 H 3.629877 2.423164 1.092569 0.000000 5 H 3.801745 1.102257 2.560844 2.503891 0.000000 6 H 1.102257 3.801745 3.666445 4.407365 4.882914 7 C 2.519128 1.489773 2.833859 3.514534 2.206025 8 H 3.294709 2.154431 2.888828 3.659417 2.489028 9 H 3.258368 2.118096 3.887600 4.437786 2.592643 10 C 1.489775 2.519127 3.190131 4.056198 3.506954 11 H 2.154433 3.294722 3.402506 4.423372 4.169686 12 H 2.118096 3.258354 4.278065 5.078007 4.214648 13 C 2.170850 2.921532 1.410005 2.234402 3.666450 14 H 2.423161 3.629905 2.234403 2.694207 4.407396 15 C 2.829343 3.766368 2.330048 3.346131 4.455980 16 C 3.766388 2.829339 1.488228 2.248279 2.953734 17 O 3.708045 3.708024 2.360357 3.342278 4.104043 18 O 3.369884 4.836002 3.538865 4.533288 5.596755 19 O 4.836030 3.369885 2.503308 2.931706 3.107326 20 C 2.393956 1.394277 2.635273 2.643305 2.172136 21 H 3.394748 2.172885 3.267019 2.896439 2.516017 22 C 1.394277 2.393954 2.985662 3.278771 3.396876 23 H 2.172885 3.394746 3.769801 3.892252 4.310761 6 7 8 9 10 6 H 0.000000 7 C 3.506955 0.000000 8 H 4.169671 1.124015 0.000000 9 H 4.214662 1.126163 1.800432 0.000000 10 C 2.206028 1.522078 2.179863 2.170263 0.000000 11 H 2.489027 2.179862 2.291862 2.902410 1.124015 12 H 2.592652 2.170264 2.902426 2.261252 1.126163 13 C 2.560836 3.190114 3.402461 4.278055 2.833855 14 H 2.503871 4.056197 4.423339 5.078019 3.514532 15 C 2.953753 3.484930 3.325961 4.571621 2.945350 16 C 4.456006 2.945360 2.416129 3.968010 3.484976 17 O 4.104079 3.346457 2.758067 4.388965 3.346484 18 O 3.107346 4.337313 4.174057 5.339677 3.472479 19 O 5.596789 3.472512 2.693137 4.298618 4.337377 20 C 3.396878 2.494385 3.395493 2.975643 2.889295 21 H 4.310763 3.471612 4.313466 3.810492 3.983880 22 C 2.172137 2.889297 3.838058 3.465986 2.494382 23 H 2.516016 3.983882 4.935255 4.493760 3.471607 11 12 13 14 15 11 H 0.000000 12 H 1.800431 0.000000 13 C 2.888839 3.887597 0.000000 14 H 3.659415 4.437783 1.092570 0.000000 15 C 2.416133 3.968011 1.488229 2.248278 0.000000 16 C 3.326047 4.571669 2.330048 3.346125 2.279638 17 O 2.758133 4.389003 2.360358 3.342273 1.409635 18 O 2.693098 4.298600 2.503310 2.931706 1.220525 19 O 4.174164 5.339747 3.538864 4.533280 3.406721 20 C 3.838067 3.465965 2.985674 3.278816 4.181854 21 H 4.935265 4.493736 3.769818 3.892306 5.089290 22 C 3.395496 2.975626 2.635278 2.643334 3.782019 23 H 4.313467 3.810474 3.267028 2.896474 4.492306 16 17 18 19 20 16 C 0.000000 17 O 1.409635 0.000000 18 O 3.406722 2.233973 0.000000 19 O 1.220524 2.233972 4.437579 0.000000 20 C 3.782011 4.537401 5.164336 4.524575 0.000000 21 H 4.492287 5.410373 6.110133 5.118461 1.099487 22 C 4.181854 4.537409 4.524586 5.164337 1.396830 23 H 5.089286 5.410385 5.118491 6.110126 2.171136 21 22 23 21 H 0.000000 22 C 2.171136 0.000000 23 H 2.509225 1.099487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371085 1.355565 0.134275 2 6 0 1.371046 -1.355582 0.134338 3 6 0 -0.292229 -0.705011 -1.099718 4 1 0 0.066456 -1.347121 -1.907646 5 1 0 1.212409 -2.441466 0.031083 6 1 0 1.212482 2.441448 0.030971 7 6 0 0.965991 -0.761012 1.438884 8 1 0 -0.044884 -1.145875 1.744536 9 1 0 1.692726 -1.130600 2.215740 10 6 0 0.966027 0.761065 1.438854 11 1 0 -0.044823 1.145987 1.744512 12 1 0 1.692795 1.130651 2.215680 13 6 0 -0.292218 0.704994 -1.099730 14 1 0 0.066454 1.347087 -1.907679 15 6 0 -1.425296 1.139825 -0.238404 16 6 0 -1.425321 -1.139812 -0.238399 17 8 0 -2.077473 0.000015 0.274009 18 8 0 -1.886155 2.218803 0.097897 19 8 0 -1.886207 -2.218777 0.097904 20 6 0 2.306702 -0.698457 -0.663624 21 1 0 2.914994 -1.254680 -1.391269 22 6 0 2.306721 0.698373 -0.663657 23 1 0 2.915029 1.254545 -1.391327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8807023 0.6753102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5479366766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.504199359457E-01 A.U. after 12 cycles Convg = 0.9266D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126683 -0.000010370 0.000071789 2 6 -0.000126446 0.000011204 0.000071252 3 6 0.000097653 -0.000081998 -0.000068991 4 1 0.000001576 -0.000001270 -0.000001831 5 1 0.000014758 -0.000010624 -0.000009516 6 1 0.000014749 0.000010847 -0.000009292 7 6 0.000004073 0.000000042 -0.000022530 8 1 0.000002157 0.000000182 0.000006109 9 1 -0.000003378 -0.000002275 -0.000001294 10 6 0.000004294 -0.000000573 -0.000023116 11 1 0.000002366 -0.000000246 0.000006069 12 1 -0.000003421 0.000002403 -0.000001322 13 6 0.000097834 0.000081334 -0.000068694 14 1 0.000001090 0.000001765 -0.000001168 15 6 -0.000035702 0.000016364 0.000001029 16 6 -0.000036492 -0.000017254 0.000001481 17 8 0.000003885 -0.000000273 -0.000006201 18 8 0.000004412 -0.000005700 0.000000699 19 8 0.000004992 0.000007137 0.000001096 20 6 0.000034428 0.000074911 0.000033687 21 1 0.000004830 0.000002542 -0.000006236 22 6 0.000034165 -0.000075652 0.000033404 23 1 0.000004859 -0.000002496 -0.000006421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126683 RMS 0.000039180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040024 RMS 0.000006687 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02608 0.00031 0.00101 0.00242 0.00290 Eigenvalues --- 0.00291 0.00374 0.00419 0.00583 0.00669 Eigenvalues --- 0.00745 0.00762 0.00863 0.00878 0.00991 Eigenvalues --- 0.00993 0.01094 0.01114 0.01300 0.01366 Eigenvalues --- 0.01409 0.01467 0.01614 0.01758 0.01888 Eigenvalues --- 0.02141 0.02361 0.02683 0.02913 0.03001 Eigenvalues --- 0.03191 0.03494 0.03709 0.03985 0.05295 Eigenvalues --- 0.05329 0.05591 0.05924 0.07569 0.10433 Eigenvalues --- 0.11758 0.13446 0.14634 0.19831 0.21558 Eigenvalues --- 0.23078 0.23986 0.24637 0.25544 0.26084 Eigenvalues --- 0.27098 0.27635 0.29140 0.32414 0.33317 Eigenvalues --- 0.34344 0.35667 0.37347 0.37604 0.41955 Eigenvalues --- 0.59937 0.91303 0.92064 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R11 1 -0.31085 -0.31083 -0.20478 -0.20476 -0.17679 R5 R15 R29 R4 R8 1 -0.17666 -0.16084 -0.16083 -0.13748 -0.13744 RFO step: Lambda0=3.258773677D-07 Lambda=-1.52535271D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015547 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R2 2.81527 -0.00001 0.00000 -0.00002 -0.00002 2.81525 R3 4.10231 0.00003 0.00000 -0.00088 -0.00088 4.10143 R4 4.57911 0.00002 0.00000 0.00053 0.00053 4.57964 R5 5.34668 0.00001 0.00000 -0.00127 -0.00127 5.34541 R6 2.63480 -0.00004 0.00000 0.00018 0.00018 2.63499 R7 4.10233 0.00003 0.00000 -0.00088 -0.00088 4.10144 R8 4.57912 0.00002 0.00000 0.00051 0.00051 4.57963 R9 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R10 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81525 R11 5.34668 0.00001 0.00000 -0.00124 -0.00124 5.34544 R12 2.63480 -0.00004 0.00000 0.00018 0.00018 2.63498 R13 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R14 4.83929 0.00001 0.00000 -0.00122 -0.00122 4.83807 R15 5.35522 0.00001 0.00000 -0.00001 -0.00001 5.35520 R16 2.66452 -0.00003 0.00000 0.00019 0.00019 2.66472 R17 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R18 4.97994 0.00000 0.00000 -0.00040 -0.00040 4.97954 R19 4.99512 0.00000 0.00000 0.00083 0.00083 4.99595 R20 4.83928 0.00001 0.00000 -0.00122 -0.00122 4.83806 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R23 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R24 4.56582 0.00000 0.00000 0.00021 0.00021 4.56603 R25 5.21199 0.00000 0.00000 -0.00001 -0.00001 5.21198 R26 5.08929 0.00000 0.00000 -0.00020 -0.00020 5.08909 R27 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R28 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R29 5.35521 0.00001 0.00000 -0.00001 -0.00001 5.35520 R30 4.56583 0.00000 0.00000 0.00018 0.00018 4.56601 R31 5.21212 0.00000 0.00000 -0.00023 -0.00023 5.21188 R32 5.08922 0.00000 0.00000 -0.00010 -0.00010 5.08912 R33 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06468 R34 2.81235 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R35 4.97995 0.00000 0.00000 -0.00042 -0.00042 4.97953 R36 4.99518 0.00000 0.00000 0.00076 0.00076 4.99594 R37 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R38 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R39 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R40 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R41 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R42 2.63963 0.00004 0.00000 -0.00013 -0.00013 2.63949 R43 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A2 1.41719 0.00000 0.00000 -0.00019 -0.00019 1.41701 A3 1.49127 -0.00001 0.00000 -0.00023 -0.00023 1.49104 A4 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10280 A5 2.20203 -0.00001 0.00000 0.00031 0.00031 2.20235 A6 1.38594 0.00000 0.00000 0.00023 0.00023 1.38617 A7 2.08922 0.00000 0.00000 -0.00014 -0.00014 2.08908 A8 0.87187 -0.00001 0.00000 0.00011 0.00011 0.87199 A9 2.15545 0.00000 0.00000 0.00024 0.00024 2.15570 A10 1.41721 0.00000 0.00000 -0.00021 -0.00021 1.41700 A11 2.20203 -0.00001 0.00000 0.00031 0.00031 2.20234 A12 0.87188 -0.00001 0.00000 0.00011 0.00011 0.87198 A13 2.02202 0.00000 0.00000 0.00006 0.00006 2.02209 A14 1.49126 -0.00001 0.00000 -0.00021 -0.00021 1.49105 A15 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10281 A16 1.38595 0.00000 0.00000 0.00021 0.00021 1.38616 A17 2.08922 0.00000 0.00000 -0.00015 -0.00015 2.08908 A18 2.15545 0.00000 0.00000 0.00025 0.00025 2.15569 A19 1.87516 0.00000 0.00000 0.00001 0.00001 1.87516 A20 1.30273 0.00000 0.00000 0.00056 0.00056 1.30329 A21 2.10024 -0.00001 0.00000 0.00066 0.00066 2.10090 A22 2.19901 0.00000 0.00000 -0.00022 -0.00022 2.19878 A23 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10156 A24 0.83681 -0.00001 0.00000 0.00009 0.00009 0.83690 A25 2.31594 0.00000 0.00000 0.00014 0.00014 2.31608 A26 1.56447 0.00000 0.00000 -0.00019 -0.00019 1.56428 A27 0.86211 -0.00001 0.00000 0.00018 0.00018 0.86229 A28 1.59056 0.00000 0.00000 0.00000 0.00000 1.59056 A29 1.38352 0.00000 0.00000 -0.00018 -0.00018 1.38334 A30 0.94460 -0.00001 0.00000 0.00002 0.00002 0.94462 A31 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A32 1.56830 0.00001 0.00000 -0.00004 -0.00004 1.56826 A33 2.28607 -0.00001 0.00000 -0.00013 -0.00013 2.28594 A34 1.92409 0.00000 0.00000 0.00005 0.00005 1.92414 A35 1.87300 0.00000 0.00000 0.00001 0.00001 1.87301 A36 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98125 A37 1.42130 0.00000 0.00000 0.00036 0.00036 1.42165 A38 2.71640 0.00000 0.00000 -0.00024 -0.00024 2.71616 A39 1.55103 0.00000 0.00000 0.00001 0.00001 1.55103 A40 1.85502 0.00000 0.00000 0.00001 0.00001 1.85502 A41 1.92029 0.00000 0.00000 0.00001 0.00001 1.92030 A42 1.90517 0.00000 0.00000 -0.00002 -0.00002 1.90515 A43 1.86481 0.00000 0.00000 -0.00043 -0.00043 1.86439 A44 1.95578 0.00000 0.00000 -0.00037 -0.00037 1.95541 A45 2.19572 0.00000 0.00000 -0.00037 -0.00037 2.19535 A46 0.84418 0.00000 0.00000 0.00001 0.00001 0.84419 A47 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A48 1.92409 0.00000 0.00000 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-0.33911 D182 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D183 -2.68050 0.00000 0.00000 -0.00017 -0.00017 -2.68067 D184 -2.33596 0.00000 0.00000 -0.00004 -0.00004 -2.33600 D185 1.86885 0.00000 0.00000 0.00002 0.00002 1.86887 D186 -1.55341 -0.00001 0.00000 0.00004 0.00004 -1.55337 D187 -1.92768 0.00000 0.00000 0.00006 0.00006 -1.92762 D188 1.67502 0.00000 0.00000 -0.00014 -0.00014 1.67488 D189 2.01957 0.00000 0.00000 -0.00002 -0.00002 2.01955 D190 -0.05881 0.00000 0.00000 0.00004 0.00004 -0.05877 D191 2.80212 -0.00001 0.00000 0.00006 0.00006 2.80218 D192 2.42196 0.00000 0.00000 -0.00056 -0.00056 2.42140 D193 -0.25852 0.00000 0.00000 -0.00076 -0.00076 -0.25929 D194 0.08602 0.00000 0.00000 -0.00064 -0.00064 0.08539 D195 -1.99236 0.00000 0.00000 -0.00058 -0.00058 -1.99293 D196 0.86857 0.00000 0.00000 -0.00056 -0.00056 0.86801 D197 -0.46769 0.00000 0.00000 0.00009 0.00009 -0.46760 D198 -0.07009 0.00000 0.00000 0.00006 0.00006 -0.07004 D199 0.93818 0.00000 0.00000 0.00027 0.00027 0.93845 D200 0.32427 0.00000 0.00000 0.00024 0.00024 0.32451 D201 3.01468 0.00000 0.00000 -0.00001 -0.00001 3.01467 D202 2.40077 0.00000 0.00000 -0.00004 -0.00004 2.40073 D203 -0.52571 0.00001 0.00000 -0.00001 -0.00001 -0.52572 D204 1.56101 0.00000 0.00000 -0.00010 -0.00010 1.56091 D205 0.00995 0.00000 0.00000 -0.00001 -0.00001 0.00993 D206 -3.12869 0.00000 0.00000 -0.00004 -0.00004 -3.12873 D207 -0.79518 0.00000 0.00000 -0.00014 -0.00014 -0.79532 D208 -2.34625 0.00000 0.00000 -0.00005 -0.00005 -2.34630 D209 0.79830 0.00000 0.00000 -0.00008 -0.00008 0.79822 D210 0.02706 0.00000 0.00000 -0.00002 -0.00002 0.02705 D211 -1.52400 -0.00001 0.00000 0.00007 0.00007 -1.52393 D212 1.62055 0.00000 0.00000 0.00004 0.00004 1.62059 D213 -2.04989 0.00001 0.00000 -0.00070 -0.00070 -2.05059 D214 2.68223 0.00000 0.00000 -0.00061 -0.00061 2.68162 D215 -0.45641 0.00001 0.00000 -0.00064 -0.00064 -0.45705 D216 -0.27481 0.00000 0.00000 0.00003 0.00003 -0.27477 D217 -1.82587 -0.00001 0.00000 0.00012 0.00012 -1.82575 D218 1.31868 0.00000 0.00000 0.00009 0.00009 1.31877 D219 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D220 2.16876 0.00000 0.00000 0.00016 0.00016 2.16892 D221 2.67985 0.00000 0.00000 0.00005 0.00005 2.67990 D222 -1.43456 0.00000 0.00000 0.00018 0.00018 -1.43438 D223 1.59701 0.00000 0.00000 0.00000 0.00000 1.59701 D224 -2.51740 0.00000 0.00000 0.00014 0.00014 -2.51726 D225 1.96582 0.00001 0.00000 -0.00008 -0.00008 1.96574 D226 -2.14859 0.00000 0.00000 0.00005 0.00005 -2.14853 D227 0.15506 0.00000 0.00000 0.00007 0.00007 0.15512 D228 -0.94354 0.00000 0.00000 -0.00006 -0.00006 -0.94360 D229 1.08242 0.00001 0.00000 0.00016 0.00016 1.08258 D230 -0.01618 0.00000 0.00000 0.00003 0.00003 -0.01615 D231 -2.06151 0.00000 0.00000 0.00018 0.00018 -2.06133 D232 3.12308 0.00000 0.00000 0.00006 0.00006 3.12313 D233 -0.15501 0.00000 0.00000 -0.00014 -0.00014 -0.15515 D234 0.94356 0.00000 0.00000 0.00004 0.00004 0.94359 D235 -1.08238 -0.00001 0.00000 -0.00022 -0.00022 -1.08260 D236 0.01619 0.00000 0.00000 -0.00004 -0.00004 0.01615 D237 2.06154 0.00000 0.00000 -0.00024 -0.00024 2.06130 D238 -3.12307 0.00000 0.00000 -0.00006 -0.00006 -3.12314 D239 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D240 -0.87237 -0.00001 0.00000 0.00018 0.00018 -0.87220 D241 -1.21303 -0.00001 0.00000 0.00010 0.00010 -1.21293 D242 -2.97322 0.00000 0.00000 0.00011 0.00011 -2.97311 D243 0.87238 0.00001 0.00000 -0.00020 -0.00020 0.87219 D244 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D245 -0.34065 0.00000 0.00000 -0.00009 -0.00009 -0.34073 D246 -2.10084 0.00001 0.00000 -0.00008 -0.00008 -2.10092 D247 1.21305 0.00001 0.00000 -0.00014 -0.00014 1.21291 D248 0.34067 0.00000 0.00000 0.00004 0.00004 0.34072 D249 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D250 -1.76017 0.00001 0.00000 -0.00002 -0.00002 -1.76020 D251 2.97322 0.00000 0.00000 -0.00012 -0.00012 2.97310 D252 2.10085 -0.00001 0.00000 0.00006 0.00006 2.10091 D253 1.76019 -0.00001 0.00000 -0.00001 -0.00001 1.76018 D254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy= 8.667315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,13) 2.1708 -DE/DX = 0.0 ! ! R4 R(1,14) 2.4232 -DE/DX = 0.0 ! ! R5 R(1,15) 2.8293 -DE/DX = 0.0 ! ! R6 R(1,22) 1.3943 -DE/DX = 0.0 ! ! R7 R(2,3) 2.1709 -DE/DX = 0.0 ! ! R8 R(2,4) 2.4232 -DE/DX = 0.0 ! ! R9 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R10 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R11 R(2,16) 2.8293 -DE/DX = 0.0 ! ! R12 R(2,20) 1.3943 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R14 R(3,5) 2.5608 -DE/DX = 0.0 ! ! R15 R(3,7) 2.8339 -DE/DX = 0.0 ! ! R16 R(3,13) 1.41 -DE/DX = 0.0 ! ! R17 R(3,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(3,20) 2.6353 -DE/DX = 0.0 ! ! R19 R(4,20) 2.6433 -DE/DX = 0.0 ! ! R20 R(6,13) 2.5608 -DE/DX = 0.0 ! ! R21 R(7,8) 1.124 -DE/DX = 0.0 ! ! R22 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R23 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R24 R(8,16) 2.4161 -DE/DX = 0.0 ! ! R25 R(8,17) 2.7581 -DE/DX = 0.0 ! ! R26 R(8,19) 2.6931 -DE/DX = 0.0 ! ! R27 R(10,11) 1.124 -DE/DX = 0.0 ! ! R28 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R29 R(10,13) 2.8339 -DE/DX = 0.0 ! ! R30 R(11,15) 2.4161 -DE/DX = 0.0 ! ! R31 R(11,17) 2.7581 -DE/DX = 0.0 ! ! R32 R(11,18) 2.6931 -DE/DX = 0.0 ! ! R33 R(13,14) 1.0926 -DE/DX = 0.0 ! ! R34 R(13,15) 1.4882 -DE/DX = 0.0 ! ! R35 R(13,22) 2.6353 -DE/DX = 0.0 ! ! R36 R(14,22) 2.6433 -DE/DX = 0.0 ! ! R37 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R38 R(15,18) 1.2205 -DE/DX = 0.0 ! ! R39 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R40 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3968 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(6,1,10) 115.8536 -DE/DX = 0.0 ! ! A2 A(6,1,14) 81.1992 -DE/DX = 0.0 ! ! A3 A(6,1,15) 85.4436 -DE/DX = 0.0 ! ! A4 A(6,1,22) 120.4822 -DE/DX = 0.0 ! ! A5 A(10,1,14) 126.1672 -DE/DX = 0.0 ! ! A6 A(10,1,15) 79.4084 -DE/DX = 0.0 ! ! A7 A(10,1,22) 119.7034 -DE/DX = 0.0 ! ! A8 A(14,1,15) 49.9547 -DE/DX = 0.0 ! ! A9 A(15,1,22) 123.4984 -DE/DX = 0.0 ! ! A10 A(4,2,5) 81.2001 -DE/DX = 0.0 ! ! A11 A(4,2,7) 126.1672 -DE/DX = 0.0 ! ! A12 A(4,2,16) 49.9548 -DE/DX = 0.0 ! ! A13 A(5,2,7) 115.8534 -DE/DX = 0.0 ! ! A14 A(5,2,16) 85.4428 -DE/DX = 0.0 ! ! A15 A(5,2,20) 120.4822 -DE/DX = 0.0 ! ! A16 A(7,2,16) 79.409 -DE/DX = 0.0 ! ! A17 A(7,2,20) 119.7037 -DE/DX = 0.0 ! ! A18 A(16,2,20) 123.4981 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4386 -DE/DX = 0.0 ! ! A20 A(4,3,5) 74.6408 -DE/DX = 0.0 ! ! A21 A(4,3,7) 120.335 -DE/DX = 0.0 ! ! A22 A(4,3,13) 125.9938 -DE/DX = 0.0 ! ! A23 A(4,3,16) 120.4127 -DE/DX = 0.0 ! ! A24 A(5,3,7) 47.9454 -DE/DX = 0.0 ! ! A25 A(5,3,13) 132.6937 -DE/DX = 0.0 ! ! A26 A(5,3,16) 89.6377 -DE/DX = 0.0 ! ! A27 A(5,3,20) 49.3951 -DE/DX = 0.0 ! ! A28 A(7,3,13) 91.1326 -DE/DX = 0.0 ! ! A29 A(7,3,16) 79.2698 -DE/DX = 0.0 ! ! A30 A(7,3,20) 54.1217 -DE/DX = 0.0 ! ! A31 A(13,3,16) 106.988 -DE/DX = 0.0 ! ! A32 A(13,3,20) 89.8572 -DE/DX = 0.0 ! ! A33 A(16,3,20) 130.9821 -DE/DX = 0.0 ! ! A34 A(2,7,8) 110.2422 -DE/DX = 0.0 ! ! A35 A(2,7,9) 107.3149 -DE/DX = 0.0 ! ! A36 A(2,7,10) 113.5205 -DE/DX = 0.0 ! ! A37 A(3,7,8) 81.4345 -DE/DX = 0.0 ! ! A38 A(3,7,9) 155.638 -DE/DX = 0.0 ! ! A39 A(3,7,10) 88.8673 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.2847 -DE/DX = 0.0 ! ! A41 A(8,7,10) 110.0248 -DE/DX = 0.0 ! ! A42 A(9,7,10) 109.1584 -DE/DX = 0.0 ! ! A43 A(7,8,16) 106.846 -DE/DX = 0.0 ! ! A44 A(7,8,17) 112.0577 -DE/DX = 0.0 ! ! A45 A(7,8,19) 125.8053 -DE/DX = 0.0 ! ! A46 A(17,8,19) 48.368 -DE/DX = 0.0 ! ! A47 A(1,10,7) 113.5205 -DE/DX = 0.0 ! ! A48 A(1,10,11) 110.2423 -DE/DX = 0.0 ! ! A49 A(1,10,12) 107.3148 -DE/DX = 0.0 ! ! A50 A(7,10,11) 110.0247 -DE/DX = 0.0 ! ! A51 A(7,10,12) 109.1585 -DE/DX = 0.0 ! ! A52 A(7,10,13) 88.8667 -DE/DX = 0.0 ! ! A53 A(11,10,12) 106.2847 -DE/DX = 0.0 ! ! A54 A(11,10,13) 81.4352 -DE/DX = 0.0 ! ! A55 A(12,10,13) 155.6379 -DE/DX = 0.0 ! ! A56 A(10,11,15) 106.845 -DE/DX = 0.0 ! ! A57 A(10,11,17) 112.0554 -DE/DX = 0.0 ! ! A58 A(10,11,18) 125.8057 -DE/DX = 0.0 ! ! A59 A(17,11,18) 48.3677 -DE/DX = 0.0 ! ! A60 A(1,13,3) 107.4387 -DE/DX = 0.0 ! ! A61 A(3,13,6) 132.6939 -DE/DX = 0.0 ! ! A62 A(3,13,10) 91.1335 -DE/DX = 0.0 ! ! A63 A(3,13,14) 125.9939 -DE/DX = 0.0 ! ! A64 A(3,13,15) 106.9879 -DE/DX = 0.0 ! ! A65 A(3,13,22) 89.8564 -DE/DX = 0.0 ! ! A66 A(6,13,10) 47.9456 -DE/DX = 0.0 ! ! A67 A(6,13,14) 74.6401 -DE/DX = 0.0 ! ! A68 A(6,13,15) 89.6388 -DE/DX = 0.0 ! ! A69 A(6,13,22) 49.3951 -DE/DX = 0.0 ! ! A70 A(10,13,14) 120.335 -DE/DX = 0.0 ! ! A71 A(10,13,15) 79.2695 -DE/DX = 0.0 ! ! A72 A(10,13,22) 54.1216 -DE/DX = 0.0 ! ! A73 A(14,13,15) 120.4123 -DE/DX = 0.0 ! ! A74 A(15,13,22) 130.9822 -DE/DX = 0.0 ! ! A75 A(1,15,11) 47.7012 -DE/DX = 0.0 ! ! A76 A(1,15,17) 118.1019 -DE/DX = 0.0 ! ! A77 A(1,15,18) 105.6339 -DE/DX = 0.0 ! ! A78 A(11,15,13) 92.3339 -DE/DX = 0.0 ! ! A79 A(13,15,17) 109.0491 -DE/DX = 0.0 ! ! A80 A(13,15,18) 134.8496 -DE/DX = 0.0 ! ! A81 A(17,15,18) 116.1011 -DE/DX = 0.0 ! ! A82 A(2,16,8) 47.7013 -DE/DX = 0.0 ! ! A83 A(2,16,17) 118.1008 -DE/DX = 0.0 ! ! A84 A(2,16,19) 105.6343 -DE/DX = 0.0 ! ! A85 A(3,16,8) 92.3336 -DE/DX = 0.0 ! ! A86 A(3,16,17) 109.0491 -DE/DX = 0.0 ! ! A87 A(3,16,19) 134.8496 -DE/DX = 0.0 ! ! A88 A(17,16,19) 116.1011 -DE/DX = 0.0 ! ! A89 A(8,17,11) 49.0989 -DE/DX = 0.0 ! ! A90 A(8,17,15) 100.8824 -DE/DX = 0.0 ! ! A91 A(11,17,16) 100.8837 -DE/DX = 0.0 ! ! A92 A(15,17,16) 107.9171 -DE/DX = 0.0 ! ! A93 A(2,20,21) 120.7704 -DE/DX = 0.0 ! ! A94 A(2,20,22) 118.1203 -DE/DX = 0.0 ! ! A95 A(3,20,21) 115.7754 -DE/DX = 0.0 ! ! A96 A(3,20,22) 90.143 -DE/DX = 0.0 ! ! A97 A(4,20,21) 91.907 -DE/DX = 0.0 ! ! A98 A(4,20,22) 104.2054 -DE/DX = 0.0 ! ! A99 A(21,20,22) 120.3891 -DE/DX = 0.0 ! ! A100 A(1,22,20) 118.1204 -DE/DX = 0.0 ! ! A101 A(1,22,23) 120.7704 -DE/DX = 0.0 ! ! A102 A(13,22,20) 90.1434 -DE/DX = 0.0 ! ! A103 A(13,22,23) 115.7757 -DE/DX = 0.0 ! ! A104 A(14,22,20) 104.2063 -DE/DX = 0.0 ! ! A105 A(14,22,23) 91.9075 -DE/DX = 0.0 ! ! A106 A(20,22,23) 120.3891 -DE/DX = 0.0 ! ! D1 D(6,1,10,7) 169.4204 -DE/DX = 0.0 ! ! D2 D(6,1,10,11) 45.4657 -DE/DX = 0.0 ! ! D3 D(6,1,10,12) -69.8762 -DE/DX = 0.0 ! ! D4 D(14,1,10,7) 71.1625 -DE/DX = 0.0 ! ! D5 D(14,1,10,11) -52.7922 -DE/DX = 0.0 ! ! D6 D(14,1,10,12) -168.134 -DE/DX = 0.0 ! ! D7 D(15,1,10,7) 89.8145 -DE/DX = 0.0 ! ! D8 D(15,1,10,11) -34.1402 -DE/DX = 0.0 ! ! D9 D(15,1,10,12) -149.4821 -DE/DX = 0.0 ! ! D10 D(22,1,10,7) -32.8517 -DE/DX = 0.0 ! ! D11 D(22,1,10,11) -156.8065 -DE/DX = 0.0 ! ! D12 D(22,1,10,12) 87.8517 -DE/DX = 0.0 ! ! D13 D(6,1,15,11) -98.0423 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) -155.7115 -DE/DX = 0.0 ! ! D15 D(6,1,15,18) -23.8486 -DE/DX = 0.0 ! ! D16 D(10,1,15,11) 19.3409 -DE/DX = 0.0 ! ! D17 D(10,1,15,17) -38.3283 -DE/DX = 0.0 ! ! D18 D(10,1,15,18) 93.5346 -DE/DX = 0.0 ! ! D19 D(14,1,15,11) 179.6305 -DE/DX = 0.0 ! ! D20 D(14,1,15,17) 121.9614 -DE/DX = 0.0 ! ! D21 D(14,1,15,18) -106.1758 -DE/DX = 0.0 ! ! D22 D(22,1,15,11) 138.075 -DE/DX = 0.0 ! ! D23 D(22,1,15,17) 80.4058 -DE/DX = 0.0 ! ! D24 D(22,1,15,18) -147.7313 -DE/DX = 0.0 ! ! D25 D(6,1,22,20) -168.9842 -DE/DX = 0.0 ! ! D26 D(6,1,22,23) 1.3307 -DE/DX = 0.0 ! ! D27 D(10,1,22,20) 34.33 -DE/DX = 0.0 ! ! D28 D(10,1,22,23) -155.3551 -DE/DX = 0.0 ! ! D29 D(15,1,22,20) -62.7814 -DE/DX = 0.0 ! ! D30 D(15,1,22,23) 107.5335 -DE/DX = 0.0 ! ! D31 D(4,2,7,8) 52.7924 -DE/DX = 0.0 ! ! D32 D(4,2,7,9) 168.1342 -DE/DX = 0.0 ! ! D33 D(4,2,7,10) -71.1624 -DE/DX = 0.0 ! ! D34 D(5,2,7,8) -45.4667 -DE/DX = 0.0 ! ! D35 D(5,2,7,9) 69.8752 -DE/DX = 0.0 ! ! D36 D(5,2,7,10) -169.4215 -DE/DX = 0.0 ! ! D37 D(16,2,7,8) 34.1386 -DE/DX = 0.0 ! ! D38 D(16,2,7,9) 149.4804 -DE/DX = 0.0 ! ! D39 D(16,2,7,10) -89.8162 -DE/DX = 0.0 ! ! D40 D(20,2,7,8) 156.8049 -DE/DX = 0.0 ! ! D41 D(20,2,7,9) -87.8533 -DE/DX = 0.0 ! ! D42 D(20,2,7,10) 32.8501 -DE/DX = 0.0 ! ! D43 D(4,2,16,8) -179.6278 -DE/DX = 0.0 ! ! D44 D(4,2,16,17) -121.9623 -DE/DX = 0.0 ! ! D45 D(4,2,16,19) 106.1755 -DE/DX = 0.0 ! ! D46 D(5,2,16,8) 98.0431 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 155.7086 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) 23.8464 -DE/DX = 0.0 ! ! D49 D(7,2,16,8) -19.34 -DE/DX = 0.0 ! ! D50 D(7,2,16,17) 38.3255 -DE/DX = 0.0 ! ! D51 D(7,2,16,19) -93.5368 -DE/DX = 0.0 ! ! D52 D(20,2,16,8) -138.0749 -DE/DX = 0.0 ! ! D53 D(20,2,16,17) -80.4094 -DE/DX = 0.0 ! ! D54 D(20,2,16,19) 147.7284 -DE/DX = 0.0 ! ! D55 D(5,2,20,21) -1.3307 -DE/DX = 0.0 ! ! D56 D(5,2,20,22) 168.9839 -DE/DX = 0.0 ! ! D57 D(7,2,20,21) 155.3557 -DE/DX = 0.0 ! ! D58 D(7,2,20,22) -34.3297 -DE/DX = 0.0 ! ! D59 D(16,2,20,21) -107.5321 -DE/DX = 0.0 ! ! D60 D(16,2,20,22) 62.7826 -DE/DX = 0.0 ! ! D61 D(20,3,4,2) 30.1205 -DE/DX = 0.0 ! ! D62 D(4,3,7,8) -115.7161 -DE/DX = 0.0 ! ! D63 D(4,3,7,9) -4.9336 -DE/DX = 0.0 ! ! D64 D(4,3,7,10) 133.8373 -DE/DX = 0.0 ! ! D65 D(5,3,7,8) -95.9725 -DE/DX = 0.0 ! ! D66 D(5,3,7,9) 14.81 -DE/DX = 0.0 ! ! D67 D(5,3,7,10) 153.5809 -DE/DX = 0.0 ! ! D68 D(13,3,7,8) 110.4455 -DE/DX = 0.0 ! ! D69 D(13,3,7,9) -138.772 -DE/DX = 0.0 ! ! D70 D(13,3,7,10) -0.0011 -DE/DX = 0.0 ! ! D71 D(16,3,7,8) 3.367 -DE/DX = 0.0 ! ! D72 D(16,3,7,9) 114.1495 -DE/DX = 0.0 ! ! D73 D(16,3,7,10) -107.0797 -DE/DX = 0.0 ! ! D74 D(20,3,7,8) -160.5502 -DE/DX = 0.0 ! ! D75 D(20,3,7,9) -49.7677 -DE/DX = 0.0 ! ! D76 D(20,3,7,10) 89.0032 -DE/DX = 0.0 ! ! D77 D(2,3,13,1) 0.0012 -DE/DX = 0.0 ! ! D78 D(2,3,13,6) -0.3504 -DE/DX = 0.0 ! ! D79 D(2,3,13,10) -27.0617 -DE/DX = 0.0 ! ! D80 D(2,3,13,14) 102.6354 -DE/DX = 0.0 ! ! D81 D(2,3,13,15) -106.186 -DE/DX = 0.0 ! ! D82 D(2,3,13,22) 27.0482 -DE/DX = 0.0 ! ! D83 D(4,3,13,1) -102.6327 -DE/DX = 0.0 ! ! D84 D(4,3,13,6) -102.9842 -DE/DX = 0.0 ! ! D85 D(4,3,13,10) -129.6955 -DE/DX = 0.0 ! ! D86 D(4,3,13,14) 0.0016 -DE/DX = 0.0 ! ! D87 D(4,3,13,15) 151.1801 -DE/DX = 0.0 ! ! D88 D(4,3,13,22) -75.5856 -DE/DX = 0.0 ! ! D89 D(5,3,13,1) 0.3539 -DE/DX = 0.0 ! ! D90 D(5,3,13,6) 0.0024 -DE/DX = 0.0 ! ! D91 D(5,3,13,10) -26.7089 -DE/DX = 0.0 ! ! D92 D(5,3,13,14) 102.9882 -DE/DX = 0.0 ! ! D93 D(5,3,13,15) -105.8333 -DE/DX = 0.0 ! ! D94 D(5,3,13,22) 27.401 -DE/DX = 0.0 ! ! D95 D(7,3,13,1) 27.0634 -DE/DX = 0.0 ! ! D96 D(7,3,13,6) 26.7119 -DE/DX = 0.0 ! ! D97 D(7,3,13,10) 0.0006 -DE/DX = 0.0 ! ! D98 D(7,3,13,14) 129.6977 -DE/DX = 0.0 ! ! D99 D(7,3,13,15) -79.1238 -DE/DX = 0.0 ! ! D100 D(7,3,13,22) 54.1105 -DE/DX = 0.0 ! ! D101 D(16,3,13,1) 106.1879 -DE/DX = 0.0 ! ! D102 D(16,3,13,6) 105.8363 -DE/DX = 0.0 ! ! D103 D(16,3,13,10) 79.125 -DE/DX = 0.0 ! ! D104 D(16,3,13,14) -151.1779 -DE/DX = 0.0 ! ! D105 D(16,3,13,15) 0.0006 -DE/DX = 0.0 ! ! D106 D(16,3,13,22) 133.2349 -DE/DX = 0.0 ! ! D107 D(20,3,13,1) -27.0466 -DE/DX = 0.0 ! ! D108 D(20,3,13,6) -27.3981 -DE/DX = 0.0 ! ! D109 D(20,3,13,10) -54.1094 -DE/DX = 0.0 ! ! D110 D(20,3,13,14) 75.5877 -DE/DX = 0.0 ! ! D111 D(20,3,13,15) -133.2338 -DE/DX = 0.0 ! ! D112 D(20,3,13,22) 0.0005 -DE/DX = 0.0 ! ! D113 D(4,3,16,8) 117.4516 -DE/DX = 0.0 ! ! D114 D(4,3,16,17) -153.6821 -DE/DX = 0.0 ! ! D115 D(4,3,16,19) 26.1487 -DE/DX = 0.0 ! ! D116 D(5,3,16,8) 45.562 -DE/DX = 0.0 ! ! D117 D(5,3,16,17) 134.4283 -DE/DX = 0.0 ! ! D118 D(5,3,16,19) -45.7409 -DE/DX = 0.0 ! ! D119 D(7,3,16,8) -1.5495 -DE/DX = 0.0 ! ! D120 D(7,3,16,17) 87.3168 -DE/DX = 0.0 ! ! D121 D(7,3,16,19) -92.8524 -DE/DX = 0.0 ! ! D122 D(13,3,16,8) -89.4373 -DE/DX = 0.0 ! ! D123 D(13,3,16,17) -0.571 -DE/DX = 0.0 ! ! D124 D(13,3,16,19) 179.2598 -DE/DX = 0.0 ! ! D125 D(20,3,16,8) 15.7484 -DE/DX = 0.0 ! ! D126 D(20,3,16,17) 104.6147 -DE/DX = 0.0 ! ! D127 D(20,3,16,19) -75.5546 -DE/DX = 0.0 ! ! D128 D(5,3,20,21) 82.1945 -DE/DX = 0.0 ! ! D129 D(5,3,20,22) -153.5441 -DE/DX = 0.0 ! ! D130 D(7,3,20,21) 144.2365 -DE/DX = 0.0 ! ! D131 D(7,3,20,22) -91.5021 -DE/DX = 0.0 ! ! D132 D(13,3,20,21) -124.2623 -DE/DX = 0.0 ! ! D133 D(13,3,20,22) -0.0009 -DE/DX = 0.0 ! ! D134 D(16,3,20,21) 123.1026 -DE/DX = 0.0 ! ! D135 D(16,3,20,22) -112.636 -DE/DX = 0.0 ! ! D136 D(2,7,8,16) -42.4496 -DE/DX = 0.0 ! ! D137 D(2,7,8,17) -74.6198 -DE/DX = 0.0 ! ! D138 D(2,7,8,19) -20.8871 -DE/DX = 0.0 ! ! D139 D(3,7,8,16) -2.1283 -DE/DX = 0.0 ! ! D140 D(3,7,8,17) -34.2985 -DE/DX = 0.0 ! ! D141 D(3,7,8,19) 19.4342 -DE/DX = 0.0 ! ! D142 D(9,7,8,16) -158.4387 -DE/DX = 0.0 ! ! D143 D(9,7,8,17) 169.3911 -DE/DX = 0.0 ! ! D144 D(9,7,8,19) -136.8763 -DE/DX = 0.0 ! ! D145 D(10,7,8,16) 83.5031 -DE/DX = 0.0 ! ! D146 D(10,7,8,17) 51.3329 -DE/DX = 0.0 ! ! D147 D(10,7,8,19) 105.0656 -DE/DX = 0.0 ! ! D148 D(2,7,10,1) 0.0011 -DE/DX = 0.0 ! ! D149 D(2,7,10,11) 124.074 -DE/DX = 0.0 ! ! D150 D(2,7,10,12) -119.6577 -DE/DX = 0.0 ! ! D151 D(2,7,10,13) 43.6149 -DE/DX = 0.0 ! ! D152 D(3,7,10,1) -43.6133 -DE/DX = 0.0 ! ! D153 D(3,7,10,11) 80.4597 -DE/DX = 0.0 ! ! D154 D(3,7,10,12) -163.2721 -DE/DX = 0.0 ! ! D155 D(3,7,10,13) 0.0006 -DE/DX = 0.0 ! ! D156 D(8,7,10,1) -124.0718 -DE/DX = 0.0 ! ! D157 D(8,7,10,11) 0.0011 -DE/DX = 0.0 ! ! D158 D(8,7,10,12) 116.2694 -DE/DX = 0.0 ! ! D159 D(8,7,10,13) -80.458 -DE/DX = 0.0 ! ! D160 D(9,7,10,1) 119.66 -DE/DX = 0.0 ! ! D161 D(9,7,10,11) -116.2671 -DE/DX = 0.0 ! ! D162 D(9,7,10,12) 0.0012 -DE/DX = 0.0 ! ! D163 D(9,7,10,13) 163.2738 -DE/DX = 0.0 ! ! D164 D(7,8,16,2) 26.7954 -DE/DX = 0.0 ! ! D165 D(7,8,16,3) 4.0131 -DE/DX = 0.0 ! ! D166 D(7,8,17,11) -53.7542 -DE/DX = 0.0 ! ! D167 D(7,8,17,15) -18.5816 -DE/DX = 0.0 ! ! D168 D(19,8,17,11) -172.7266 -DE/DX = 0.0 ! ! D169 D(19,8,17,15) -137.554 -DE/DX = 0.0 ! ! D170 D(1,10,11,15) 42.4515 -DE/DX = 0.0 ! ! D171 D(1,10,11,17) 74.6208 -DE/DX = 0.0 ! ! D172 D(1,10,11,18) 20.8898 -DE/DX = 0.0 ! ! D173 D(7,10,11,15) -83.5012 -DE/DX = 0.0 ! ! D174 D(7,10,11,17) -51.3319 -DE/DX = 0.0 ! ! D175 D(7,10,11,18) -105.0628 -DE/DX = 0.0 ! ! D176 D(12,10,11,15) 158.4405 -DE/DX = 0.0 ! ! D177 D(12,10,11,17) -169.3901 -DE/DX = 0.0 ! ! D178 D(12,10,11,18) 136.8789 -DE/DX = 0.0 ! ! D179 D(13,10,11,15) 2.1298 -DE/DX = 0.0 ! ! D180 D(13,10,11,17) 34.2991 -DE/DX = 0.0 ! ! D181 D(13,10,11,18) -19.4318 -DE/DX = 0.0 ! ! D182 D(7,10,13,3) -0.0011 -DE/DX = 0.0 ! ! D183 D(7,10,13,6) -153.5815 -DE/DX = 0.0 ! ! D184 D(7,10,13,14) -133.8404 -DE/DX = 0.0 ! ! D185 D(7,10,13,15) 107.0772 -DE/DX = 0.0 ! ! D186 D(7,10,13,22) -89.0038 -DE/DX = 0.0 ! ! D187 D(11,10,13,3) -110.4477 -DE/DX = 0.0 ! ! D188 D(11,10,13,6) 95.9718 -DE/DX = 0.0 ! ! D189 D(11,10,13,14) 115.713 -DE/DX = 0.0 ! ! D190 D(11,10,13,15) -3.3695 -DE/DX = 0.0 ! ! D191 D(11,10,13,22) 160.5495 -DE/DX = 0.0 ! ! D192 D(12,10,13,3) 138.7681 -DE/DX = 0.0 ! ! D193 D(12,10,13,6) -14.8123 -DE/DX = 0.0 ! ! D194 D(12,10,13,14) 4.9288 -DE/DX = 0.0 ! ! D195 D(12,10,13,15) -114.1536 -DE/DX = 0.0 ! ! D196 D(12,10,13,22) 49.7654 -DE/DX = 0.0 ! ! D197 D(10,11,15,1) -26.7965 -DE/DX = 0.0 ! ! D198 D(10,11,15,13) -4.016 -DE/DX = 0.0 ! ! D199 D(10,11,17,8) 53.7537 -DE/DX = 0.0 ! ! D200 D(10,11,17,16) 18.5791 -DE/DX = 0.0 ! ! D201 D(18,11,17,8) 172.7285 -DE/DX = 0.0 ! ! D202 D(18,11,17,16) 137.5539 -DE/DX = 0.0 ! ! D203 D(22,13,14,1) -30.1208 -DE/DX = 0.0 ! ! D204 D(3,13,15,11) 89.4393 -DE/DX = 0.0 ! ! D205 D(3,13,15,17) 0.5699 -DE/DX = 0.0 ! ! D206 D(3,13,15,18) -179.2607 -DE/DX = 0.0 ! ! D207 D(6,13,15,11) -45.5607 -DE/DX = 0.0 ! ! D208 D(6,13,15,17) -134.4301 -DE/DX = 0.0 ! ! D209 D(6,13,15,18) 45.7393 -DE/DX = 0.0 ! ! D210 D(10,13,15,11) 1.5506 -DE/DX = 0.0 ! ! D211 D(10,13,15,17) -87.3188 -DE/DX = 0.0 ! ! D212 D(10,13,15,18) 92.8506 -DE/DX = 0.0 ! ! D213 D(14,13,15,11) -117.4503 -DE/DX = 0.0 ! ! D214 D(14,13,15,17) 153.6803 -DE/DX = 0.0 ! ! D215 D(14,13,15,18) -26.1503 -DE/DX = 0.0 ! ! D216 D(22,13,15,11) -15.7452 -DE/DX = 0.0 ! ! D217 D(22,13,15,17) -104.6146 -DE/DX = 0.0 ! ! D218 D(22,13,15,18) 75.5548 -DE/DX = 0.0 ! ! D219 D(3,13,22,20) -0.0009 -DE/DX = 0.0 ! ! D220 D(3,13,22,23) 124.2608 -DE/DX = 0.0 ! ! D221 D(6,13,22,20) 153.5442 -DE/DX = 0.0 ! ! D222 D(6,13,22,23) -82.194 -DE/DX = 0.0 ! ! D223 D(10,13,22,20) 91.502 -DE/DX = 0.0 ! ! D224 D(10,13,22,23) -144.2363 -DE/DX = 0.0 ! ! D225 D(15,13,22,20) 112.6334 -DE/DX = 0.0 ! ! D226 D(15,13,22,23) -123.1049 -DE/DX = 0.0 ! ! D227 D(1,15,17,8) 8.8841 -DE/DX = 0.0 ! ! D228 D(1,15,17,16) -54.0609 -DE/DX = 0.0 ! ! D229 D(13,15,17,8) 62.018 -DE/DX = 0.0 ! ! D230 D(13,15,17,16) -0.9271 -DE/DX = 0.0 ! ! D231 D(18,15,17,8) -118.1157 -DE/DX = 0.0 ! ! D232 D(18,15,17,16) 178.9392 -DE/DX = 0.0 ! ! D233 D(2,16,17,11) -8.8815 -DE/DX = 0.0 ! ! D234 D(2,16,17,15) 54.0618 -DE/DX = 0.0 ! ! D235 D(3,16,17,11) -62.0158 -DE/DX = 0.0 ! ! D236 D(3,16,17,15) 0.9275 -DE/DX = 0.0 ! ! D237 D(19,16,17,11) 118.1178 -DE/DX = 0.0 ! ! D238 D(19,16,17,15) -178.939 -DE/DX = 0.0 ! ! D239 D(2,20,22,1) 0.0001 -DE/DX = 0.0 ! ! D240 D(2,20,22,13) -49.9834 -DE/DX = 0.0 ! ! D241 D(2,20,22,14) -69.5015 -DE/DX = 0.0 ! ! D242 D(2,20,22,23) -170.3531 -DE/DX = 0.0 ! ! D243 D(3,20,22,1) 49.984 -DE/DX = 0.0 ! ! D244 D(3,20,22,13) 0.0005 -DE/DX = 0.0 ! ! D245 D(3,20,22,14) -19.5177 -DE/DX = 0.0 ! ! D246 D(3,20,22,23) -120.3693 -DE/DX = 0.0 ! ! D247 D(4,20,22,1) 69.5027 -DE/DX = 0.0 ! ! D248 D(4,20,22,13) 19.5192 -DE/DX = 0.0 ! ! D249 D(4,20,22,14) 0.001 -DE/DX = 0.0 ! ! D250 D(4,20,22,23) -100.8506 -DE/DX = 0.0 ! ! D251 D(21,20,22,1) 170.3531 -DE/DX = 0.0 ! ! D252 D(21,20,22,13) 120.3697 -DE/DX = 0.0 ! ! D253 D(21,20,22,14) 100.8515 -DE/DX = 0.0 ! ! D254 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369543 -1.355415 0.133827 2 6 0 -1.369001 1.355732 0.134533 3 6 0 0.294302 0.705144 -1.099477 4 1 0 -0.064166 1.347512 -1.907296 5 1 0 -1.210149 2.441610 0.031555 6 1 0 -1.211129 -2.441304 0.030285 7 6 0 -0.964213 0.760777 1.438987 8 1 0 0.046697 1.145379 1.744852 9 1 0 -1.690973 1.130316 2.215843 10 6 0 -0.964532 -0.761300 1.438596 11 1 0 0.046210 -1.146482 1.744284 12 1 0 -1.691462 -1.130935 2.215247 13 6 0 0.294029 -0.704861 -1.099824 14 1 0 -0.064665 -1.346695 -1.907968 15 6 0 1.426923 -1.140107 -0.238465 16 6 0 1.427371 1.139530 -0.237919 17 8 0 2.079250 -0.000540 0.274297 18 8 0 1.887541 -2.219250 0.097636 19 8 0 1.888417 2.218329 0.098695 20 6 0 -2.304682 0.698969 -0.663697 21 1 0 -2.912783 1.255478 -1.391284 22 6 0 -2.304961 -0.697861 -0.664061 23 1 0 -2.913285 -1.253747 -1.391936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711147 0.000000 3 C 2.921528 2.170857 0.000000 4 H 3.629877 2.423164 1.092569 0.000000 5 H 3.801745 1.102257 2.560844 2.503891 0.000000 6 H 1.102257 3.801745 3.666445 4.407365 4.882914 7 C 2.519128 1.489773 2.833859 3.514534 2.206025 8 H 3.294709 2.154431 2.888828 3.659417 2.489028 9 H 3.258368 2.118096 3.887600 4.437786 2.592643 10 C 1.489775 2.519127 3.190131 4.056198 3.506954 11 H 2.154433 3.294722 3.402506 4.423372 4.169686 12 H 2.118096 3.258354 4.278065 5.078007 4.214648 13 C 2.170850 2.921532 1.410005 2.234402 3.666450 14 H 2.423161 3.629905 2.234403 2.694207 4.407396 15 C 2.829343 3.766368 2.330048 3.346131 4.455980 16 C 3.766388 2.829339 1.488228 2.248279 2.953734 17 O 3.708045 3.708024 2.360357 3.342278 4.104043 18 O 3.369884 4.836002 3.538865 4.533288 5.596755 19 O 4.836030 3.369885 2.503308 2.931706 3.107326 20 C 2.393956 1.394277 2.635273 2.643305 2.172136 21 H 3.394748 2.172885 3.267019 2.896439 2.516017 22 C 1.394277 2.393954 2.985662 3.278771 3.396876 23 H 2.172885 3.394746 3.769801 3.892252 4.310761 6 7 8 9 10 6 H 0.000000 7 C 3.506955 0.000000 8 H 4.169671 1.124015 0.000000 9 H 4.214662 1.126163 1.800432 0.000000 10 C 2.206028 1.522078 2.179863 2.170263 0.000000 11 H 2.489027 2.179862 2.291862 2.902410 1.124015 12 H 2.592652 2.170264 2.902426 2.261252 1.126163 13 C 2.560836 3.190114 3.402461 4.278055 2.833855 14 H 2.503871 4.056197 4.423339 5.078019 3.514532 15 C 2.953753 3.484930 3.325961 4.571621 2.945350 16 C 4.456006 2.945360 2.416129 3.968010 3.484976 17 O 4.104079 3.346457 2.758067 4.388965 3.346484 18 O 3.107346 4.337313 4.174057 5.339677 3.472479 19 O 5.596789 3.472512 2.693137 4.298618 4.337377 20 C 3.396878 2.494385 3.395493 2.975643 2.889295 21 H 4.310763 3.471612 4.313466 3.810492 3.983880 22 C 2.172137 2.889297 3.838058 3.465986 2.494382 23 H 2.516016 3.983882 4.935255 4.493760 3.471607 11 12 13 14 15 11 H 0.000000 12 H 1.800431 0.000000 13 C 2.888839 3.887597 0.000000 14 H 3.659415 4.437783 1.092570 0.000000 15 C 2.416133 3.968011 1.488229 2.248278 0.000000 16 C 3.326047 4.571669 2.330048 3.346125 2.279638 17 O 2.758133 4.389003 2.360358 3.342273 1.409635 18 O 2.693098 4.298600 2.503310 2.931706 1.220525 19 O 4.174164 5.339747 3.538864 4.533280 3.406721 20 C 3.838067 3.465965 2.985674 3.278816 4.181854 21 H 4.935265 4.493736 3.769818 3.892306 5.089290 22 C 3.395496 2.975626 2.635278 2.643334 3.782019 23 H 4.313467 3.810474 3.267028 2.896474 4.492306 16 17 18 19 20 16 C 0.000000 17 O 1.409635 0.000000 18 O 3.406722 2.233973 0.000000 19 O 1.220524 2.233972 4.437579 0.000000 20 C 3.782011 4.537401 5.164336 4.524575 0.000000 21 H 4.492287 5.410373 6.110133 5.118461 1.099487 22 C 4.181854 4.537409 4.524586 5.164337 1.396830 23 H 5.089286 5.410385 5.118491 6.110126 2.171136 21 22 23 21 H 0.000000 22 C 2.171136 0.000000 23 H 2.509225 1.099487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371085 1.355565 0.134275 2 6 0 1.371046 -1.355582 0.134338 3 6 0 -0.292229 -0.705011 -1.099718 4 1 0 0.066456 -1.347121 -1.907646 5 1 0 1.212409 -2.441466 0.031083 6 1 0 1.212482 2.441448 0.030971 7 6 0 0.965991 -0.761012 1.438884 8 1 0 -0.044884 -1.145875 1.744536 9 1 0 1.692726 -1.130600 2.215740 10 6 0 0.966027 0.761065 1.438854 11 1 0 -0.044823 1.145987 1.744512 12 1 0 1.692795 1.130651 2.215680 13 6 0 -0.292218 0.704994 -1.099730 14 1 0 0.066454 1.347087 -1.907679 15 6 0 -1.425296 1.139825 -0.238404 16 6 0 -1.425321 -1.139812 -0.238399 17 8 0 -2.077473 0.000015 0.274009 18 8 0 -1.886155 2.218803 0.097897 19 8 0 -1.886207 -2.218777 0.097904 20 6 0 2.306702 -0.698457 -0.663624 21 1 0 2.914994 -1.254680 -1.391269 22 6 0 2.306721 0.698373 -0.663657 23 1 0 2.915029 1.254545 -1.391327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8807023 0.6753102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45666 -1.44460 -1.36914 -1.23242 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83229 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45537 -0.45532 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42545 -0.36672 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06700 0.09311 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14742 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19093 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080898 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205092 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151470 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897104 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892542 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264533 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263205 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263205 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148958 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859939 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148959 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859939 Mulliken atomic charges: 1 1 C -0.080898 2 C -0.080898 3 C -0.205092 4 H 0.170664 5 H 0.138102 6 H 0.138102 7 C -0.151470 8 H 0.107458 9 H 0.102896 10 C -0.151470 11 H 0.107458 12 H 0.102895 13 C -0.205089 14 H 0.170664 15 C 0.322707 16 C 0.322708 17 O -0.264533 18 O -0.263205 19 O -0.263205 20 C -0.148958 21 H 0.140061 22 C -0.148959 23 H 0.140061 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057204 2 C 0.057204 3 C -0.034428 7 C 0.058884 10 C 0.058883 13 C -0.034425 15 C 0.322707 16 C 0.322708 17 O -0.264533 18 O -0.263205 19 O -0.263205 20 C -0.008897 22 C -0.008898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2701 Y= 0.0000 Z= -1.7793 Tot= 5.5624 N-N= 4.705479366766D+02 E-N=-8.432473102795D+02 KE=-4.715023194939D+01 1\1\GINC-CX1-14-33-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\30-Oct-2012\0\\ # opt=(calcfc,ts,modredundant) freq am1\\Exo opt+freq 4\\0,1\C,-1.3695 433268,-1.3554149275,0.1338273898\C,-1.3690006452,1.3557317092,0.13453 26378\C,0.2943019885,0.705143623,-1.0994772867\H,-0.0641660652,1.34751 16924,-1.9072958035\H,-1.2101491579,2.4416099825,0.0315549655\H,-1.211 1293103,-2.4413035863,0.030285274\C,-0.9642129518,0.7607772734,1.43898 69953\H,0.0466965631,1.145379298,1.7448519392\H,-1.6909728907,1.130316 0361,2.2158429489\C,-0.964531649,-0.7613002886,1.4385962619\H,0.046210 2711,-1.1464822955,1.7442836671\H,-1.6914616196,-1.1309353576,2.215247 3006\C,0.2940293411,-0.7048614221,-1.0998235378\H,-0.0646648753,-1.346 6954932,-1.90796755\C,1.4269230074,-1.1401072341,-0.2384647552\C,1.427 3714939,1.139530179,-0.2379188261\O,2.0792500659,-0.0005397016,0.27429 72359\O,1.8875405608,-2.2192497456,0.0976359093\O,1.8884169001,2.21832 9199,0.0986949693\C,-2.3046823596,0.6989692395,-0.6636968873\H,-2.9127 834836,1.255477631,-1.3912835521\C,-2.3049608701,-0.6978606133,-0.6640 609256\H,-2.9132849869,-1.2537471977,-1.3919363702\\Version=EM64L-G09R evC.01\State=1-A\HF=-0.0504199\RMSD=9.266e-09\RMSF=3.918e-05\Dipole=-2 .0733522,0.0005701,-0.7002678\PG=C01 [X(C10H10O3)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 28.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 14:59:37 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------- Exo opt+freq 4 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3695433268,-1.3554149275,0.1338273898 C,0,-1.3690006452,1.3557317092,0.1345326378 C,0,0.2943019885,0.705143623,-1.0994772867 H,0,-0.0641660652,1.3475116924,-1.9072958035 H,0,-1.2101491579,2.4416099825,0.0315549655 H,0,-1.2111293103,-2.4413035863,0.030285274 C,0,-0.9642129518,0.7607772734,1.4389869953 H,0,0.0466965631,1.145379298,1.7448519392 H,0,-1.6909728907,1.1303160361,2.2158429489 C,0,-0.964531649,-0.7613002886,1.4385962619 H,0,0.0462102711,-1.1464822955,1.7442836671 H,0,-1.6914616196,-1.1309353576,2.2152473006 C,0,0.2940293411,-0.7048614221,-1.0998235378 H,0,-0.0646648753,-1.3466954932,-1.90796755 C,0,1.4269230074,-1.1401072341,-0.2384647552 C,0,1.4273714939,1.139530179,-0.2379188261 O,0,2.0792500659,-0.0005397016,0.2742972359 O,0,1.8875405608,-2.2192497456,0.0976359093 O,0,1.8884169001,2.218329199,0.0986949693 C,0,-2.3046823596,0.6989692395,-0.6636968873 H,0,-2.9127834836,1.255477631,-1.3912835521 C,0,-2.3049608701,-0.6978606133,-0.6640609256 H,0,-2.9132849869,-1.2537471977,-1.3919363702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.1708 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4232 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.8293 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.3943 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.1709 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.4232 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.8293 calculate D2E/DX2 analytically ! ! R12 R(2,20) 1.3943 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.5608 calculate D2E/DX2 analytically ! ! R15 R(3,7) 2.8339 calculate D2E/DX2 analytically ! ! R16 R(3,13) 1.41 calculate D2E/DX2 analytically ! ! R17 R(3,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(3,20) 2.6353 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.6433 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.5608 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.4161 calculate D2E/DX2 analytically ! ! R25 R(8,17) 2.7581 calculate D2E/DX2 analytically ! ! R26 R(8,19) 2.6931 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R29 R(10,13) 2.8339 calculate D2E/DX2 analytically ! ! R30 R(11,15) 2.4161 calculate D2E/DX2 analytically ! ! R31 R(11,17) 2.7581 calculate D2E/DX2 analytically ! ! R32 R(11,18) 2.6931 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.0926 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.4882 calculate D2E/DX2 analytically ! ! R35 R(13,22) 2.6353 calculate D2E/DX2 analytically ! ! R36 R(14,22) 2.6433 calculate D2E/DX2 analytically ! ! R37 R(15,17) 1.4096 calculate D2E/DX2 analytically ! ! R38 R(15,18) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R40 R(16,19) 1.2205 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.3968 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(6,1,10) 115.8536 calculate D2E/DX2 analytically ! ! A2 A(6,1,14) 81.1992 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 85.4436 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 120.4822 calculate D2E/DX2 analytically ! ! A5 A(10,1,14) 126.1672 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 79.4084 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 119.7034 calculate D2E/DX2 analytically ! ! A8 A(14,1,15) 49.9547 calculate D2E/DX2 analytically ! ! A9 A(15,1,22) 123.4984 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 81.2001 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 126.1672 calculate D2E/DX2 analytically ! ! A12 A(4,2,16) 49.9548 calculate D2E/DX2 analytically ! ! A13 A(5,2,7) 115.8534 calculate D2E/DX2 analytically ! ! A14 A(5,2,16) 85.4428 calculate D2E/DX2 analytically ! ! A15 A(5,2,20) 120.4822 calculate D2E/DX2 analytically ! ! A16 A(7,2,16) 79.409 calculate D2E/DX2 analytically ! ! A17 A(7,2,20) 119.7037 calculate D2E/DX2 analytically ! ! A18 A(16,2,20) 123.4981 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 107.4386 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 74.6408 calculate D2E/DX2 analytically ! ! A21 A(4,3,7) 120.335 calculate D2E/DX2 analytically ! ! A22 A(4,3,13) 125.9938 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 120.4127 calculate D2E/DX2 analytically ! ! A24 A(5,3,7) 47.9454 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 132.6937 calculate D2E/DX2 analytically ! ! A26 A(5,3,16) 89.6377 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 49.3951 calculate D2E/DX2 analytically ! ! A28 A(7,3,13) 91.1326 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 79.2698 calculate D2E/DX2 analytically ! ! A30 A(7,3,20) 54.1217 calculate D2E/DX2 analytically ! ! A31 A(13,3,16) 106.988 calculate D2E/DX2 analytically ! ! A32 A(13,3,20) 89.8572 calculate D2E/DX2 analytically ! ! A33 A(16,3,20) 130.9821 calculate D2E/DX2 analytically ! ! A34 A(2,7,8) 110.2422 calculate D2E/DX2 analytically ! ! A35 A(2,7,9) 107.3149 calculate D2E/DX2 analytically ! ! A36 A(2,7,10) 113.5205 calculate D2E/DX2 analytically ! ! A37 A(3,7,8) 81.4345 calculate D2E/DX2 analytically ! ! A38 A(3,7,9) 155.638 calculate D2E/DX2 analytically ! ! A39 A(3,7,10) 88.8673 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.2847 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 110.0248 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 109.1584 calculate D2E/DX2 analytically ! ! A43 A(7,8,16) 106.846 calculate D2E/DX2 analytically ! ! A44 A(7,8,17) 112.0577 calculate D2E/DX2 analytically ! ! A45 A(7,8,19) 125.8053 calculate D2E/DX2 analytically ! ! A46 A(17,8,19) 48.368 calculate D2E/DX2 analytically ! ! A47 A(1,10,7) 113.5205 calculate D2E/DX2 analytically ! ! A48 A(1,10,11) 110.2423 calculate D2E/DX2 analytically ! ! A49 A(1,10,12) 107.3148 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 110.0247 calculate D2E/DX2 analytically ! ! A51 A(7,10,12) 109.1585 calculate D2E/DX2 analytically ! ! A52 A(7,10,13) 88.8667 calculate D2E/DX2 analytically ! ! A53 A(11,10,12) 106.2847 calculate D2E/DX2 analytically ! ! A54 A(11,10,13) 81.4352 calculate D2E/DX2 analytically ! ! A55 A(12,10,13) 155.6379 calculate D2E/DX2 analytically ! ! A56 A(10,11,15) 106.845 calculate D2E/DX2 analytically ! ! A57 A(10,11,17) 112.0554 calculate D2E/DX2 analytically ! ! A58 A(10,11,18) 125.8057 calculate D2E/DX2 analytically ! ! A59 A(17,11,18) 48.3677 calculate D2E/DX2 analytically ! ! A60 A(1,13,3) 107.4387 calculate D2E/DX2 analytically ! ! A61 A(3,13,6) 132.6939 calculate D2E/DX2 analytically ! ! A62 A(3,13,10) 91.1335 calculate D2E/DX2 analytically ! ! A63 A(3,13,14) 125.9939 calculate D2E/DX2 analytically ! ! A64 A(3,13,15) 106.9879 calculate D2E/DX2 analytically ! ! A65 A(3,13,22) 89.8564 calculate D2E/DX2 analytically ! ! A66 A(6,13,10) 47.9456 calculate D2E/DX2 analytically ! ! A67 A(6,13,14) 74.6401 calculate D2E/DX2 analytically ! ! A68 A(6,13,15) 89.6388 calculate D2E/DX2 analytically ! ! A69 A(6,13,22) 49.3951 calculate D2E/DX2 analytically ! ! A70 A(10,13,14) 120.335 calculate D2E/DX2 analytically ! ! A71 A(10,13,15) 79.2695 calculate D2E/DX2 analytically ! ! A72 A(10,13,22) 54.1216 calculate D2E/DX2 analytically ! ! A73 A(14,13,15) 120.4123 calculate D2E/DX2 analytically ! ! A74 A(15,13,22) 130.9822 calculate D2E/DX2 analytically ! ! A75 A(1,15,11) 47.7012 calculate D2E/DX2 analytically ! ! A76 A(1,15,17) 118.1019 calculate D2E/DX2 analytically ! ! A77 A(1,15,18) 105.6339 calculate D2E/DX2 analytically ! ! A78 A(11,15,13) 92.3339 calculate D2E/DX2 analytically ! ! A79 A(13,15,17) 109.0491 calculate D2E/DX2 analytically ! ! A80 A(13,15,18) 134.8496 calculate D2E/DX2 analytically ! ! A81 A(17,15,18) 116.1011 calculate D2E/DX2 analytically ! ! A82 A(2,16,8) 47.7013 calculate D2E/DX2 analytically ! ! A83 A(2,16,17) 118.1008 calculate D2E/DX2 analytically ! ! A84 A(2,16,19) 105.6343 calculate D2E/DX2 analytically ! ! A85 A(3,16,8) 92.3336 calculate D2E/DX2 analytically ! ! A86 A(3,16,17) 109.0491 calculate D2E/DX2 analytically ! ! A87 A(3,16,19) 134.8496 calculate D2E/DX2 analytically ! ! A88 A(17,16,19) 116.1011 calculate D2E/DX2 analytically ! ! A89 A(8,17,11) 49.0989 calculate D2E/DX2 analytically ! ! A90 A(8,17,15) 100.8824 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 100.8837 calculate D2E/DX2 analytically ! ! A92 A(15,17,16) 107.9171 calculate D2E/DX2 analytically ! ! A93 A(2,20,21) 120.7704 calculate D2E/DX2 analytically ! ! A94 A(2,20,22) 118.1203 calculate D2E/DX2 analytically ! ! A95 A(3,20,21) 115.7754 calculate D2E/DX2 analytically ! ! A96 A(3,20,22) 90.143 calculate D2E/DX2 analytically ! ! A97 A(4,20,21) 91.907 calculate D2E/DX2 analytically ! ! A98 A(4,20,22) 104.2054 calculate D2E/DX2 analytically ! ! A99 A(21,20,22) 120.3891 calculate D2E/DX2 analytically ! ! A100 A(1,22,20) 118.1204 calculate D2E/DX2 analytically ! ! A101 A(1,22,23) 120.7704 calculate D2E/DX2 analytically ! ! A102 A(13,22,20) 90.1434 calculate D2E/DX2 analytically ! ! A103 A(13,22,23) 115.7757 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 104.2063 calculate D2E/DX2 analytically ! ! A105 A(14,22,23) 91.9075 calculate D2E/DX2 analytically ! ! A106 A(20,22,23) 120.3891 calculate D2E/DX2 analytically ! ! D1 D(6,1,10,7) 169.4204 calculate D2E/DX2 analytically ! ! D2 D(6,1,10,11) 45.4657 calculate D2E/DX2 analytically ! ! D3 D(6,1,10,12) -69.8762 calculate D2E/DX2 analytically ! ! D4 D(14,1,10,7) 71.1625 calculate D2E/DX2 analytically ! ! D5 D(14,1,10,11) -52.7922 calculate D2E/DX2 analytically ! ! D6 D(14,1,10,12) -168.134 calculate D2E/DX2 analytically ! ! D7 D(15,1,10,7) 89.8145 calculate D2E/DX2 analytically ! ! D8 D(15,1,10,11) -34.1402 calculate D2E/DX2 analytically ! ! D9 D(15,1,10,12) -149.4821 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,7) -32.8517 calculate D2E/DX2 analytically ! ! D11 D(22,1,10,11) -156.8065 calculate D2E/DX2 analytically ! ! D12 D(22,1,10,12) 87.8517 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,11) -98.0423 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) -155.7115 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,18) -23.8486 calculate D2E/DX2 analytically ! ! D16 D(10,1,15,11) 19.3409 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,17) -38.3283 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,18) 93.5346 calculate D2E/DX2 analytically ! ! D19 D(14,1,15,11) 179.6305 calculate D2E/DX2 analytically ! ! D20 D(14,1,15,17) 121.9614 calculate D2E/DX2 analytically ! ! D21 D(14,1,15,18) -106.1758 calculate D2E/DX2 analytically ! ! D22 D(22,1,15,11) 138.075 calculate D2E/DX2 analytically ! ! D23 D(22,1,15,17) 80.4058 calculate D2E/DX2 analytically ! ! D24 D(22,1,15,18) -147.7313 calculate D2E/DX2 analytically ! ! D25 D(6,1,22,20) -168.9842 calculate D2E/DX2 analytically ! ! D26 D(6,1,22,23) 1.3307 calculate D2E/DX2 analytically ! ! D27 D(10,1,22,20) 34.33 calculate D2E/DX2 analytically ! ! D28 D(10,1,22,23) -155.3551 calculate D2E/DX2 analytically ! ! D29 D(15,1,22,20) -62.7814 calculate D2E/DX2 analytically ! ! D30 D(15,1,22,23) 107.5335 calculate D2E/DX2 analytically ! ! D31 D(4,2,7,8) 52.7924 calculate D2E/DX2 analytically ! ! D32 D(4,2,7,9) 168.1342 calculate D2E/DX2 analytically ! ! D33 D(4,2,7,10) -71.1624 calculate D2E/DX2 analytically ! ! D34 D(5,2,7,8) -45.4667 calculate D2E/DX2 analytically ! ! D35 D(5,2,7,9) 69.8752 calculate D2E/DX2 analytically ! ! D36 D(5,2,7,10) -169.4215 calculate D2E/DX2 analytically ! ! D37 D(16,2,7,8) 34.1386 calculate D2E/DX2 analytically ! ! D38 D(16,2,7,9) 149.4804 calculate D2E/DX2 analytically ! ! D39 D(16,2,7,10) -89.8162 calculate D2E/DX2 analytically ! ! D40 D(20,2,7,8) 156.8049 calculate D2E/DX2 analytically ! ! D41 D(20,2,7,9) -87.8533 calculate D2E/DX2 analytically ! ! D42 D(20,2,7,10) 32.8501 calculate D2E/DX2 analytically ! ! D43 D(4,2,16,8) -179.6278 calculate D2E/DX2 analytically ! ! D44 D(4,2,16,17) -121.9623 calculate D2E/DX2 analytically ! ! D45 D(4,2,16,19) 106.1755 calculate D2E/DX2 analytically ! ! D46 D(5,2,16,8) 98.0431 calculate D2E/DX2 analytically ! ! D47 D(5,2,16,17) 155.7086 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,19) 23.8464 calculate D2E/DX2 analytically ! ! D49 D(7,2,16,8) -19.34 calculate D2E/DX2 analytically ! ! D50 D(7,2,16,17) 38.3255 calculate D2E/DX2 analytically ! ! D51 D(7,2,16,19) -93.5368 calculate D2E/DX2 analytically ! ! D52 D(20,2,16,8) -138.0749 calculate D2E/DX2 analytically ! ! D53 D(20,2,16,17) -80.4094 calculate D2E/DX2 analytically ! ! D54 D(20,2,16,19) 147.7284 calculate D2E/DX2 analytically ! ! D55 D(5,2,20,21) -1.3307 calculate D2E/DX2 analytically ! ! D56 D(5,2,20,22) 168.9839 calculate D2E/DX2 analytically ! ! D57 D(7,2,20,21) 155.3557 calculate D2E/DX2 analytically ! ! D58 D(7,2,20,22) -34.3297 calculate D2E/DX2 analytically ! ! D59 D(16,2,20,21) -107.5321 calculate D2E/DX2 analytically ! ! D60 D(16,2,20,22) 62.7826 calculate D2E/DX2 analytically ! ! D61 D(20,3,4,2) 30.1205 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,8) -115.7161 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,9) -4.9336 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,10) 133.8373 calculate D2E/DX2 analytically ! ! D65 D(5,3,7,8) -95.9725 calculate D2E/DX2 analytically ! ! D66 D(5,3,7,9) 14.81 calculate D2E/DX2 analytically ! ! D67 D(5,3,7,10) 153.5809 calculate D2E/DX2 analytically ! ! D68 D(13,3,7,8) 110.4455 calculate D2E/DX2 analytically ! ! D69 D(13,3,7,9) -138.772 calculate D2E/DX2 analytically ! ! D70 D(13,3,7,10) -0.0011 calculate D2E/DX2 analytically ! ! D71 D(16,3,7,8) 3.367 calculate D2E/DX2 analytically ! ! D72 D(16,3,7,9) 114.1495 calculate D2E/DX2 analytically ! ! D73 D(16,3,7,10) -107.0797 calculate D2E/DX2 analytically ! ! D74 D(20,3,7,8) -160.5502 calculate D2E/DX2 analytically ! ! D75 D(20,3,7,9) -49.7677 calculate D2E/DX2 analytically ! ! D76 D(20,3,7,10) 89.0032 calculate D2E/DX2 analytically ! ! D77 D(2,3,13,1) 0.0012 calculate D2E/DX2 analytically ! ! D78 D(2,3,13,6) -0.3504 calculate D2E/DX2 analytically ! ! D79 D(2,3,13,10) -27.0617 calculate D2E/DX2 analytically ! ! D80 D(2,3,13,14) 102.6354 calculate D2E/DX2 analytically ! ! D81 D(2,3,13,15) -106.186 calculate D2E/DX2 analytically ! ! D82 D(2,3,13,22) 27.0482 calculate D2E/DX2 analytically ! ! D83 D(4,3,13,1) -102.6327 calculate D2E/DX2 analytically ! ! D84 D(4,3,13,6) -102.9842 calculate D2E/DX2 analytically ! ! D85 D(4,3,13,10) -129.6955 calculate D2E/DX2 analytically ! ! D86 D(4,3,13,14) 0.0016 calculate D2E/DX2 analytically ! ! D87 D(4,3,13,15) 151.1801 calculate D2E/DX2 analytically ! ! D88 D(4,3,13,22) -75.5856 calculate D2E/DX2 analytically ! ! D89 D(5,3,13,1) 0.3539 calculate D2E/DX2 analytically ! ! D90 D(5,3,13,6) 0.0024 calculate D2E/DX2 analytically ! ! D91 D(5,3,13,10) -26.7089 calculate D2E/DX2 analytically ! ! D92 D(5,3,13,14) 102.9882 calculate D2E/DX2 analytically ! ! D93 D(5,3,13,15) -105.8333 calculate D2E/DX2 analytically ! ! D94 D(5,3,13,22) 27.401 calculate D2E/DX2 analytically ! ! D95 D(7,3,13,1) 27.0634 calculate D2E/DX2 analytically ! ! D96 D(7,3,13,6) 26.7119 calculate D2E/DX2 analytically ! ! D97 D(7,3,13,10) 0.0006 calculate D2E/DX2 analytically ! ! D98 D(7,3,13,14) 129.6977 calculate D2E/DX2 analytically ! ! D99 D(7,3,13,15) -79.1238 calculate D2E/DX2 analytically ! ! D100 D(7,3,13,22) 54.1105 calculate D2E/DX2 analytically ! ! D101 D(16,3,13,1) 106.1879 calculate D2E/DX2 analytically ! ! D102 D(16,3,13,6) 105.8363 calculate D2E/DX2 analytically ! ! D103 D(16,3,13,10) 79.125 calculate D2E/DX2 analytically ! ! D104 D(16,3,13,14) -151.1779 calculate D2E/DX2 analytically ! ! D105 D(16,3,13,15) 0.0006 calculate D2E/DX2 analytically ! ! D106 D(16,3,13,22) 133.2349 calculate D2E/DX2 analytically ! ! D107 D(20,3,13,1) -27.0466 calculate D2E/DX2 analytically ! ! D108 D(20,3,13,6) -27.3981 calculate D2E/DX2 analytically ! ! D109 D(20,3,13,10) -54.1094 calculate D2E/DX2 analytically ! ! D110 D(20,3,13,14) 75.5877 calculate D2E/DX2 analytically ! ! D111 D(20,3,13,15) -133.2338 calculate D2E/DX2 analytically ! ! D112 D(20,3,13,22) 0.0005 calculate D2E/DX2 analytically ! ! D113 D(4,3,16,8) 117.4516 calculate D2E/DX2 analytically ! ! D114 D(4,3,16,17) -153.6821 calculate D2E/DX2 analytically ! ! D115 D(4,3,16,19) 26.1487 calculate D2E/DX2 analytically ! ! D116 D(5,3,16,8) 45.562 calculate D2E/DX2 analytically ! ! D117 D(5,3,16,17) 134.4283 calculate D2E/DX2 analytically ! ! D118 D(5,3,16,19) -45.7409 calculate D2E/DX2 analytically ! ! D119 D(7,3,16,8) -1.5495 calculate D2E/DX2 analytically ! ! D120 D(7,3,16,17) 87.3168 calculate D2E/DX2 analytically ! ! D121 D(7,3,16,19) -92.8524 calculate D2E/DX2 analytically ! ! D122 D(13,3,16,8) -89.4373 calculate D2E/DX2 analytically ! ! D123 D(13,3,16,17) -0.571 calculate D2E/DX2 analytically ! ! D124 D(13,3,16,19) 179.2598 calculate D2E/DX2 analytically ! ! D125 D(20,3,16,8) 15.7484 calculate D2E/DX2 analytically ! ! D126 D(20,3,16,17) 104.6147 calculate D2E/DX2 analytically ! ! D127 D(20,3,16,19) -75.5546 calculate D2E/DX2 analytically ! ! D128 D(5,3,20,21) 82.1945 calculate D2E/DX2 analytically ! ! D129 D(5,3,20,22) -153.5441 calculate D2E/DX2 analytically ! ! D130 D(7,3,20,21) 144.2365 calculate D2E/DX2 analytically ! ! D131 D(7,3,20,22) -91.5021 calculate D2E/DX2 analytically ! ! D132 D(13,3,20,21) -124.2623 calculate D2E/DX2 analytically ! ! D133 D(13,3,20,22) -0.0009 calculate D2E/DX2 analytically ! ! D134 D(16,3,20,21) 123.1026 calculate D2E/DX2 analytically ! ! D135 D(16,3,20,22) -112.636 calculate D2E/DX2 analytically ! ! D136 D(2,7,8,16) -42.4496 calculate D2E/DX2 analytically ! ! D137 D(2,7,8,17) -74.6198 calculate D2E/DX2 analytically ! ! D138 D(2,7,8,19) -20.8871 calculate D2E/DX2 analytically ! ! D139 D(3,7,8,16) -2.1283 calculate D2E/DX2 analytically ! ! D140 D(3,7,8,17) -34.2985 calculate D2E/DX2 analytically ! ! D141 D(3,7,8,19) 19.4342 calculate D2E/DX2 analytically ! ! D142 D(9,7,8,16) -158.4387 calculate D2E/DX2 analytically ! ! D143 D(9,7,8,17) 169.3911 calculate D2E/DX2 analytically ! ! D144 D(9,7,8,19) -136.8763 calculate D2E/DX2 analytically ! ! D145 D(10,7,8,16) 83.5031 calculate D2E/DX2 analytically ! ! D146 D(10,7,8,17) 51.3329 calculate D2E/DX2 analytically ! ! D147 D(10,7,8,19) 105.0656 calculate D2E/DX2 analytically ! ! D148 D(2,7,10,1) 0.0011 calculate D2E/DX2 analytically ! ! D149 D(2,7,10,11) 124.074 calculate D2E/DX2 analytically ! ! D150 D(2,7,10,12) -119.6577 calculate D2E/DX2 analytically ! ! D151 D(2,7,10,13) 43.6149 calculate D2E/DX2 analytically ! ! D152 D(3,7,10,1) -43.6133 calculate D2E/DX2 analytically ! ! D153 D(3,7,10,11) 80.4597 calculate D2E/DX2 analytically ! ! D154 D(3,7,10,12) -163.2721 calculate D2E/DX2 analytically ! ! D155 D(3,7,10,13) 0.0006 calculate D2E/DX2 analytically ! ! D156 D(8,7,10,1) -124.0718 calculate D2E/DX2 analytically ! ! D157 D(8,7,10,11) 0.0011 calculate D2E/DX2 analytically ! ! D158 D(8,7,10,12) 116.2694 calculate D2E/DX2 analytically ! ! D159 D(8,7,10,13) -80.458 calculate D2E/DX2 analytically ! ! D160 D(9,7,10,1) 119.66 calculate D2E/DX2 analytically ! ! D161 D(9,7,10,11) -116.2671 calculate D2E/DX2 analytically ! ! D162 D(9,7,10,12) 0.0012 calculate D2E/DX2 analytically ! ! D163 D(9,7,10,13) 163.2738 calculate D2E/DX2 analytically ! ! D164 D(7,8,16,2) 26.7954 calculate D2E/DX2 analytically ! ! D165 D(7,8,16,3) 4.0131 calculate D2E/DX2 analytically ! ! D166 D(7,8,17,11) -53.7542 calculate D2E/DX2 analytically ! ! D167 D(7,8,17,15) -18.5816 calculate D2E/DX2 analytically ! ! D168 D(19,8,17,11) -172.7266 calculate D2E/DX2 analytically ! ! D169 D(19,8,17,15) -137.554 calculate D2E/DX2 analytically ! ! D170 D(1,10,11,15) 42.4515 calculate D2E/DX2 analytically ! ! D171 D(1,10,11,17) 74.6208 calculate D2E/DX2 analytically ! ! D172 D(1,10,11,18) 20.8898 calculate D2E/DX2 analytically ! ! D173 D(7,10,11,15) -83.5012 calculate D2E/DX2 analytically ! ! D174 D(7,10,11,17) -51.3319 calculate D2E/DX2 analytically ! ! D175 D(7,10,11,18) -105.0628 calculate D2E/DX2 analytically ! ! D176 D(12,10,11,15) 158.4405 calculate D2E/DX2 analytically ! ! D177 D(12,10,11,17) -169.3901 calculate D2E/DX2 analytically ! ! D178 D(12,10,11,18) 136.8789 calculate D2E/DX2 analytically ! ! D179 D(13,10,11,15) 2.1298 calculate D2E/DX2 analytically ! ! D180 D(13,10,11,17) 34.2991 calculate D2E/DX2 analytically ! ! D181 D(13,10,11,18) -19.4318 calculate D2E/DX2 analytically ! ! D182 D(7,10,13,3) -0.0011 calculate D2E/DX2 analytically ! ! D183 D(7,10,13,6) -153.5815 calculate D2E/DX2 analytically ! ! D184 D(7,10,13,14) -133.8404 calculate D2E/DX2 analytically ! ! D185 D(7,10,13,15) 107.0772 calculate D2E/DX2 analytically ! ! D186 D(7,10,13,22) -89.0038 calculate D2E/DX2 analytically ! ! D187 D(11,10,13,3) -110.4477 calculate D2E/DX2 analytically ! ! D188 D(11,10,13,6) 95.9718 calculate D2E/DX2 analytically ! ! D189 D(11,10,13,14) 115.713 calculate D2E/DX2 analytically ! ! D190 D(11,10,13,15) -3.3695 calculate D2E/DX2 analytically ! ! D191 D(11,10,13,22) 160.5495 calculate D2E/DX2 analytically ! ! D192 D(12,10,13,3) 138.7681 calculate D2E/DX2 analytically ! ! D193 D(12,10,13,6) -14.8123 calculate D2E/DX2 analytically ! ! D194 D(12,10,13,14) 4.9288 calculate D2E/DX2 analytically ! ! D195 D(12,10,13,15) -114.1536 calculate D2E/DX2 analytically ! ! D196 D(12,10,13,22) 49.7654 calculate D2E/DX2 analytically ! ! D197 D(10,11,15,1) -26.7965 calculate D2E/DX2 analytically ! ! D198 D(10,11,15,13) -4.016 calculate D2E/DX2 analytically ! ! D199 D(10,11,17,8) 53.7537 calculate D2E/DX2 analytically ! ! D200 D(10,11,17,16) 18.5791 calculate D2E/DX2 analytically ! ! D201 D(18,11,17,8) 172.7285 calculate D2E/DX2 analytically ! ! D202 D(18,11,17,16) 137.5539 calculate D2E/DX2 analytically ! ! D203 D(22,13,14,1) -30.1208 calculate D2E/DX2 analytically ! ! D204 D(3,13,15,11) 89.4393 calculate D2E/DX2 analytically ! ! D205 D(3,13,15,17) 0.5699 calculate D2E/DX2 analytically ! ! D206 D(3,13,15,18) -179.2607 calculate D2E/DX2 analytically ! ! D207 D(6,13,15,11) -45.5607 calculate D2E/DX2 analytically ! ! D208 D(6,13,15,17) -134.4301 calculate D2E/DX2 analytically ! ! D209 D(6,13,15,18) 45.7393 calculate D2E/DX2 analytically ! ! D210 D(10,13,15,11) 1.5506 calculate D2E/DX2 analytically ! ! D211 D(10,13,15,17) -87.3188 calculate D2E/DX2 analytically ! ! D212 D(10,13,15,18) 92.8506 calculate D2E/DX2 analytically ! ! D213 D(14,13,15,11) -117.4503 calculate D2E/DX2 analytically ! ! D214 D(14,13,15,17) 153.6803 calculate D2E/DX2 analytically ! ! D215 D(14,13,15,18) -26.1503 calculate D2E/DX2 analytically ! ! D216 D(22,13,15,11) -15.7452 calculate D2E/DX2 analytically ! ! D217 D(22,13,15,17) -104.6146 calculate D2E/DX2 analytically ! ! D218 D(22,13,15,18) 75.5548 calculate D2E/DX2 analytically ! ! D219 D(3,13,22,20) -0.0009 calculate D2E/DX2 analytically ! ! D220 D(3,13,22,23) 124.2608 calculate D2E/DX2 analytically ! ! D221 D(6,13,22,20) 153.5442 calculate D2E/DX2 analytically ! ! D222 D(6,13,22,23) -82.194 calculate D2E/DX2 analytically ! ! D223 D(10,13,22,20) 91.502 calculate D2E/DX2 analytically ! ! D224 D(10,13,22,23) -144.2363 calculate D2E/DX2 analytically ! ! D225 D(15,13,22,20) 112.6334 calculate D2E/DX2 analytically ! ! D226 D(15,13,22,23) -123.1049 calculate D2E/DX2 analytically ! ! D227 D(1,15,17,8) 8.8841 calculate D2E/DX2 analytically ! ! D228 D(1,15,17,16) -54.0609 calculate D2E/DX2 analytically ! ! D229 D(13,15,17,8) 62.018 calculate D2E/DX2 analytically ! ! D230 D(13,15,17,16) -0.9271 calculate D2E/DX2 analytically ! ! D231 D(18,15,17,8) -118.1157 calculate D2E/DX2 analytically ! ! D232 D(18,15,17,16) 178.9392 calculate D2E/DX2 analytically ! ! D233 D(2,16,17,11) -8.8815 calculate D2E/DX2 analytically ! ! D234 D(2,16,17,15) 54.0618 calculate D2E/DX2 analytically ! ! D235 D(3,16,17,11) -62.0158 calculate D2E/DX2 analytically ! ! D236 D(3,16,17,15) 0.9275 calculate D2E/DX2 analytically ! ! D237 D(19,16,17,11) 118.1178 calculate D2E/DX2 analytically ! ! D238 D(19,16,17,15) -178.939 calculate D2E/DX2 analytically ! ! D239 D(2,20,22,1) 0.0001 calculate D2E/DX2 analytically ! ! D240 D(2,20,22,13) -49.9834 calculate D2E/DX2 analytically ! ! D241 D(2,20,22,14) -69.5015 calculate D2E/DX2 analytically ! ! D242 D(2,20,22,23) -170.3531 calculate D2E/DX2 analytically ! ! D243 D(3,20,22,1) 49.984 calculate D2E/DX2 analytically ! ! D244 D(3,20,22,13) 0.0005 calculate D2E/DX2 analytically ! ! D245 D(3,20,22,14) -19.5177 calculate D2E/DX2 analytically ! ! D246 D(3,20,22,23) -120.3693 calculate D2E/DX2 analytically ! ! D247 D(4,20,22,1) 69.5027 calculate D2E/DX2 analytically ! ! D248 D(4,20,22,13) 19.5192 calculate D2E/DX2 analytically ! ! D249 D(4,20,22,14) 0.001 calculate D2E/DX2 analytically ! ! D250 D(4,20,22,23) -100.8506 calculate D2E/DX2 analytically ! ! D251 D(21,20,22,1) 170.3531 calculate D2E/DX2 analytically ! ! D252 D(21,20,22,13) 120.3697 calculate D2E/DX2 analytically ! ! D253 D(21,20,22,14) 100.8515 calculate D2E/DX2 analytically ! ! D254 D(21,20,22,23) -0.0001 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369543 -1.355415 0.133827 2 6 0 -1.369001 1.355732 0.134533 3 6 0 0.294302 0.705144 -1.099477 4 1 0 -0.064166 1.347512 -1.907296 5 1 0 -1.210149 2.441610 0.031555 6 1 0 -1.211129 -2.441304 0.030285 7 6 0 -0.964213 0.760777 1.438987 8 1 0 0.046697 1.145379 1.744852 9 1 0 -1.690973 1.130316 2.215843 10 6 0 -0.964532 -0.761300 1.438596 11 1 0 0.046210 -1.146482 1.744284 12 1 0 -1.691462 -1.130935 2.215247 13 6 0 0.294029 -0.704861 -1.099824 14 1 0 -0.064665 -1.346695 -1.907968 15 6 0 1.426923 -1.140107 -0.238465 16 6 0 1.427371 1.139530 -0.237919 17 8 0 2.079250 -0.000540 0.274297 18 8 0 1.887541 -2.219250 0.097636 19 8 0 1.888417 2.218329 0.098695 20 6 0 -2.304682 0.698969 -0.663697 21 1 0 -2.912783 1.255478 -1.391284 22 6 0 -2.304961 -0.697861 -0.664061 23 1 0 -2.913285 -1.253747 -1.391936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711147 0.000000 3 C 2.921528 2.170857 0.000000 4 H 3.629877 2.423164 1.092569 0.000000 5 H 3.801745 1.102257 2.560844 2.503891 0.000000 6 H 1.102257 3.801745 3.666445 4.407365 4.882914 7 C 2.519128 1.489773 2.833859 3.514534 2.206025 8 H 3.294709 2.154431 2.888828 3.659417 2.489028 9 H 3.258368 2.118096 3.887600 4.437786 2.592643 10 C 1.489775 2.519127 3.190131 4.056198 3.506954 11 H 2.154433 3.294722 3.402506 4.423372 4.169686 12 H 2.118096 3.258354 4.278065 5.078007 4.214648 13 C 2.170850 2.921532 1.410005 2.234402 3.666450 14 H 2.423161 3.629905 2.234403 2.694207 4.407396 15 C 2.829343 3.766368 2.330048 3.346131 4.455980 16 C 3.766388 2.829339 1.488228 2.248279 2.953734 17 O 3.708045 3.708024 2.360357 3.342278 4.104043 18 O 3.369884 4.836002 3.538865 4.533288 5.596755 19 O 4.836030 3.369885 2.503308 2.931706 3.107326 20 C 2.393956 1.394277 2.635273 2.643305 2.172136 21 H 3.394748 2.172885 3.267019 2.896439 2.516017 22 C 1.394277 2.393954 2.985662 3.278771 3.396876 23 H 2.172885 3.394746 3.769801 3.892252 4.310761 6 7 8 9 10 6 H 0.000000 7 C 3.506955 0.000000 8 H 4.169671 1.124015 0.000000 9 H 4.214662 1.126163 1.800432 0.000000 10 C 2.206028 1.522078 2.179863 2.170263 0.000000 11 H 2.489027 2.179862 2.291862 2.902410 1.124015 12 H 2.592652 2.170264 2.902426 2.261252 1.126163 13 C 2.560836 3.190114 3.402461 4.278055 2.833855 14 H 2.503871 4.056197 4.423339 5.078019 3.514532 15 C 2.953753 3.484930 3.325961 4.571621 2.945350 16 C 4.456006 2.945360 2.416129 3.968010 3.484976 17 O 4.104079 3.346457 2.758067 4.388965 3.346484 18 O 3.107346 4.337313 4.174057 5.339677 3.472479 19 O 5.596789 3.472512 2.693137 4.298618 4.337377 20 C 3.396878 2.494385 3.395493 2.975643 2.889295 21 H 4.310763 3.471612 4.313466 3.810492 3.983880 22 C 2.172137 2.889297 3.838058 3.465986 2.494382 23 H 2.516016 3.983882 4.935255 4.493760 3.471607 11 12 13 14 15 11 H 0.000000 12 H 1.800431 0.000000 13 C 2.888839 3.887597 0.000000 14 H 3.659415 4.437783 1.092570 0.000000 15 C 2.416133 3.968011 1.488229 2.248278 0.000000 16 C 3.326047 4.571669 2.330048 3.346125 2.279638 17 O 2.758133 4.389003 2.360358 3.342273 1.409635 18 O 2.693098 4.298600 2.503310 2.931706 1.220525 19 O 4.174164 5.339747 3.538864 4.533280 3.406721 20 C 3.838067 3.465965 2.985674 3.278816 4.181854 21 H 4.935265 4.493736 3.769818 3.892306 5.089290 22 C 3.395496 2.975626 2.635278 2.643334 3.782019 23 H 4.313467 3.810474 3.267028 2.896474 4.492306 16 17 18 19 20 16 C 0.000000 17 O 1.409635 0.000000 18 O 3.406722 2.233973 0.000000 19 O 1.220524 2.233972 4.437579 0.000000 20 C 3.782011 4.537401 5.164336 4.524575 0.000000 21 H 4.492287 5.410373 6.110133 5.118461 1.099487 22 C 4.181854 4.537409 4.524586 5.164337 1.396830 23 H 5.089286 5.410385 5.118491 6.110126 2.171136 21 22 23 21 H 0.000000 22 C 2.171136 0.000000 23 H 2.509225 1.099487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371085 1.355565 0.134275 2 6 0 1.371046 -1.355582 0.134338 3 6 0 -0.292229 -0.705011 -1.099718 4 1 0 0.066456 -1.347121 -1.907646 5 1 0 1.212409 -2.441466 0.031083 6 1 0 1.212482 2.441448 0.030971 7 6 0 0.965991 -0.761012 1.438884 8 1 0 -0.044884 -1.145875 1.744536 9 1 0 1.692726 -1.130600 2.215740 10 6 0 0.966027 0.761065 1.438854 11 1 0 -0.044823 1.145987 1.744512 12 1 0 1.692795 1.130651 2.215680 13 6 0 -0.292218 0.704994 -1.099730 14 1 0 0.066454 1.347087 -1.907679 15 6 0 -1.425296 1.139825 -0.238404 16 6 0 -1.425321 -1.139812 -0.238399 17 8 0 -2.077473 0.000015 0.274009 18 8 0 -1.886155 2.218803 0.097897 19 8 0 -1.886207 -2.218777 0.097904 20 6 0 2.306702 -0.698457 -0.663624 21 1 0 2.914994 -1.254680 -1.391269 22 6 0 2.306721 0.698373 -0.663657 23 1 0 2.915029 1.254545 -1.391327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8807023 0.6753102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5479366766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.504199359466E-01 A.U. after 2 cycles Convg = 0.1005D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.76D-08 Max=5.28D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45666 -1.44460 -1.36914 -1.23242 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83229 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45537 -0.45532 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42545 -0.36672 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06700 0.09311 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14742 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19093 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080898 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205092 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151470 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897104 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892542 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264533 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263205 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263205 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148958 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859939 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148959 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859939 Mulliken atomic charges: 1 1 C -0.080898 2 C -0.080898 3 C -0.205092 4 H 0.170664 5 H 0.138102 6 H 0.138102 7 C -0.151470 8 H 0.107458 9 H 0.102896 10 C -0.151470 11 H 0.107458 12 H 0.102895 13 C -0.205089 14 H 0.170664 15 C 0.322707 16 C 0.322708 17 O -0.264533 18 O -0.263205 19 O -0.263205 20 C -0.148958 21 H 0.140061 22 C -0.148959 23 H 0.140061 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057204 2 C 0.057204 3 C -0.034428 7 C 0.058884 10 C 0.058883 13 C -0.034425 15 C 0.322707 16 C 0.322708 17 O -0.264533 18 O -0.263205 19 O -0.263205 20 C -0.008897 22 C -0.008898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.120181 2 C -0.120174 3 C -0.135635 4 H 0.094466 5 H 0.098442 6 H 0.098443 7 C -0.063052 8 H 0.057082 9 H 0.058124 10 C -0.063049 11 H 0.057083 12 H 0.058123 13 C -0.135621 14 H 0.094465 15 C 1.155004 16 C 1.155013 17 O -0.819550 18 O -0.718112 19 O -0.718114 20 C -0.157029 21 H 0.140641 22 C -0.157027 23 H 0.140641 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021738 2 C -0.021732 3 C -0.041169 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.052154 8 H 0.000000 9 H 0.000000 10 C 0.052156 11 H 0.000000 12 H 0.000000 13 C -0.041156 14 H 0.000000 15 C 1.155004 16 C 1.155013 17 O -0.819550 18 O -0.718112 19 O -0.718114 20 C -0.016388 21 H 0.000000 22 C -0.016386 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2701 Y= 0.0000 Z= -1.7793 Tot= 5.5624 N-N= 4.705479366766D+02 E-N=-8.432473102750D+02 KE=-4.715023195106D+01 Exact polarizability: 112.784 0.000 122.755 -7.110 0.000 70.255 Approx polarizability: 87.582 0.000 117.893 -8.156 -0.001 51.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -811.1830 -3.2429 -2.4371 -0.0045 0.0181 0.5706 Low frequencies --- 3.2305 60.7749 123.7291 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -811.1830 60.7749 123.7291 Red. masses -- 7.0409 4.4887 7.1664 Frc consts -- 2.7297 0.0098 0.0646 IR Inten -- 97.4214 0.5524 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 2 6 0.32 -0.07 0.16 -0.10 0.04 0.12 0.15 0.06 0.03 3 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 4 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 5 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 6 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 7 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 14 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 15 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 19 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 20 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 21 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 22 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 23 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 4 5 6 A A A Frequencies -- 139.1278 167.4675 219.0353 Red. masses -- 8.3687 14.4039 4.4258 Frc consts -- 0.0954 0.2380 0.1251 IR Inten -- 4.1430 0.3680 0.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 3 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 4 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 5 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 7 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 8 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 9 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 10 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 11 1 0.24 -0.01 0.05 -0.10 0.00 0.01 0.22 0.20 0.16 12 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 13 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 14 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 16 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 17 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 18 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 19 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 20 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 21 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 22 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 23 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 7 8 9 A A A Frequencies -- 234.6447 257.8228 359.4195 Red. masses -- 3.8315 1.9115 3.0045 Frc consts -- 0.1243 0.0749 0.2287 IR Inten -- 3.3489 0.1333 2.8150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 2 6 -0.07 0.00 0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.04 0.00 -0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 4 1 0.04 0.00 -0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 5 1 -0.09 0.00 0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 6 1 -0.09 0.00 0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 7 6 0.13 0.00 0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 0.15 0.01 0.27 0.27 -0.11 0.28 0.20 0.00 0.24 9 1 0.23 -0.01 0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 10 6 0.13 0.00 0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 0.15 -0.01 0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 0.23 0.01 0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 6 0.04 0.00 -0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.14 14 1 0.04 0.00 -0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 15 6 0.04 0.00 -0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 16 6 0.04 0.00 -0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 8 0.02 0.00 -0.06 0.00 -0.01 0.00 0.02 0.00 0.01 18 8 0.06 0.02 -0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 19 8 0.06 -0.02 -0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 20 6 -0.22 0.00 -0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 21 1 -0.39 0.00 -0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 22 6 -0.22 0.00 -0.08 0.07 -0.02 0.05 0.08 0.00 0.12 23 1 -0.39 0.00 -0.22 0.16 -0.03 0.12 0.20 0.01 0.24 10 11 12 A A A Frequencies -- 390.5954 446.7775 500.7680 Red. masses -- 11.0265 7.0527 2.1229 Frc consts -- 0.9912 0.8295 0.3137 IR Inten -- 19.5932 0.0291 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 2 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 4 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 5 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 6 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 7 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 13 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 14 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 15 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 16 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 17 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 18 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 19 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 20 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 21 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 22 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 23 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 13 14 15 A A A Frequencies -- 554.8622 581.8780 601.4725 Red. masses -- 6.2332 5.5741 5.5626 Frc consts -- 1.1307 1.1120 1.1857 IR Inten -- 17.4379 0.4730 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 2 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 3 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 4 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 5 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 6 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 7 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 8 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 9 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 10 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 11 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 12 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 13 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 14 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 15 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 16 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 18 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 19 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 20 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 21 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 22 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 23 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 16 17 18 A A A Frequencies -- 674.2346 698.0865 734.6956 Red. masses -- 6.7853 12.1730 6.0729 Frc consts -- 1.8174 3.4951 1.9314 IR Inten -- 9.2690 0.8705 4.8459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 2 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 4 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 5 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 6 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 7 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 8 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 10 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 13 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 14 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 15 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 16 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 17 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 18 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 19 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 20 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 22 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 23 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5541 802.1653 819.7405 Red. masses -- 5.8260 1.1450 1.2141 Frc consts -- 2.0434 0.4341 0.4807 IR Inten -- 7.5453 72.1538 0.4115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 3 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 4 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 5 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.02 -0.03 -0.01 6 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.02 0.03 -0.01 7 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 9 1 -0.05 -0.02 0.06 0.06 0.04 -0.03 -0.32 -0.26 0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 12 1 0.05 -0.02 -0.06 0.06 -0.04 -0.03 -0.32 0.26 0.24 13 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 14 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 15 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 21 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.05 22 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 23 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.05 22 23 24 A A A Frequencies -- 877.4415 891.9992 971.0959 Red. masses -- 1.5079 1.1532 1.4873 Frc consts -- 0.6840 0.5406 0.8264 IR Inten -- 1.2862 13.6391 1.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 2 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 3 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 4 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 5 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 6 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 7 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 8 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 9 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 10 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 11 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 12 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 13 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 14 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 15 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 16 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 21 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 22 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 23 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 25 26 27 A A A Frequencies -- 976.7607 984.8683 996.8002 Red. masses -- 1.3223 1.4597 2.0541 Frc consts -- 0.7433 0.8342 1.2025 IR Inten -- 0.0576 2.7132 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 2 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 3 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 4 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 5 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 6 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 7 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 9 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 10 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 12 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 13 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 14 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 21 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 22 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 23 1 0.20 0.00 0.14 0.41 0.04 0.39 0.02 -0.11 0.11 28 29 30 A A A Frequencies -- 1059.1616 1063.8361 1068.9637 Red. masses -- 1.6383 2.0740 2.1182 Frc consts -- 1.0828 1.3830 1.4261 IR Inten -- 0.0555 1.9188 19.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 4 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 5 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 6 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 7 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 9 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 12 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 13 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 14 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 15 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 18 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 19 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 20 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 21 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 22 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 23 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 31 32 33 A A A Frequencies -- 1095.9404 1099.5269 1101.7959 Red. masses -- 1.1775 5.0668 1.6993 Frc consts -- 0.8332 3.6091 1.2154 IR Inten -- 3.1669 2.8997 9.3368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 -0.05 0.03 0.03 0.23 -0.01 -0.19 -0.04 0.02 -0.01 4 1 0.32 0.56 -0.22 0.36 0.23 -0.33 0.11 -0.09 0.14 5 1 0.13 -0.01 -0.04 -0.15 0.00 0.08 0.15 -0.11 -0.02 6 1 0.13 0.01 -0.04 -0.15 0.00 0.08 -0.15 -0.11 0.02 7 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 -0.02 0.03 0.03 0.01 0.00 0.00 -0.07 0.26 0.12 9 1 0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 -0.02 -0.03 0.03 0.01 0.00 0.00 0.07 0.26 -0.12 12 1 0.01 0.11 -0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 13 6 -0.05 -0.03 0.03 0.23 0.01 -0.19 0.04 0.02 0.01 14 1 0.32 -0.56 -0.22 0.36 -0.23 -0.33 -0.11 -0.09 -0.14 15 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 16 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 17 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 18 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 19 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 21 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 22 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 23 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 34 35 36 A A A Frequencies -- 1160.6192 1167.5116 1182.3825 Red. masses -- 1.1603 1.1565 1.2253 Frc consts -- 0.9209 0.9288 1.0093 IR Inten -- 1.3664 3.2361 0.6780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 5 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 6 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 7 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 -0.09 0.38 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 13 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 21 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 22 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 23 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 37 38 39 A A A Frequencies -- 1198.7316 1203.0871 1208.2580 Red. masses -- 1.4872 1.5003 2.0100 Frc consts -- 1.2591 1.2794 1.7288 IR Inten -- 93.4270 0.8570 161.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 3 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 4 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 5 1 0.31 0.01 -0.47 0.11 0.10 -0.21 -0.25 -0.01 0.42 6 1 -0.31 0.01 0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 13 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 14 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 15 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 18 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 19 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 21 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 22 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 23 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 40 41 42 A A A Frequencies -- 1242.7823 1303.9141 1335.9126 Red. masses -- 1.1071 2.6335 1.3206 Frc consts -- 1.0074 2.6380 1.3886 IR Inten -- 3.2030 0.0486 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 3 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 4 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 5 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 6 1 0.12 0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 7 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 10 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 13 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 14 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 15 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 20 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 0.06 -0.02 21 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 22 6 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 0.02 23 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 43 44 45 A A A Frequencies -- 1391.4915 1401.5475 1409.4362 Red. masses -- 8.1540 1.1166 3.4991 Frc consts -- 9.3021 1.2923 4.0955 IR Inten -- 220.3673 5.3809 1.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 5 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 6 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 7 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 13 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 15 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 21 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 22 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 23 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 46 47 48 A A A Frequencies -- 1415.1971 1442.3726 1470.9846 Red. masses -- 1.1214 2.2875 6.0566 Frc consts -- 1.3233 2.8040 7.7214 IR Inten -- 3.2310 2.8748 95.8230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 4 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 5 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 6 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 7 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 11 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 14 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 21 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 22 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 23 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 49 50 51 A A A Frequencies -- 1544.1250 1665.7896 1692.0161 Red. masses -- 4.5769 9.5869 8.3920 Frc consts -- 6.4296 15.6735 14.1555 IR Inten -- 1.9173 14.3491 17.1253 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.17 -0.26 0.13 0.31 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.17 0.26 0.13 -0.31 3 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 4 1 0.06 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 5 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 6 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 7 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 14 1 0.06 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 21 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 22 6 -0.09 -0.24 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 23 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 52 53 54 A A A Frequencies -- 2098.6703 2176.0601 2980.7443 Red. masses -- 13.1567 12.8710 1.0869 Frc consts -- 34.1417 35.9090 5.6899 IR Inten -- 632.4660 202.0725 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 13 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 14 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 15 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 19 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4181 3071.9614 3073.1997 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.0806 11.6948 4.7006 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 8 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 9 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 -0.49 0.18 0.13 12 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1504 3166.3205 3186.6704 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3679 6.4458 IR Inten -- 57.7578 4.6747 32.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 6 1 -0.10 0.69 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 21 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 22 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 23 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 61 62 63 A A A Frequencies -- 3196.8672 3224.5496 3230.6454 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6850 IR Inten -- 59.2702 46.4109 82.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 5 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 6 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 14 1 0.01 0.02 -0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199462049.206782672.46263 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88070 0.67531 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.0 (Joules/Mol) 116.27773 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.44 178.02 200.17 240.95 315.14 (Kelvin) 337.60 370.95 517.12 561.98 642.81 720.49 798.32 837.19 865.38 970.07 1004.39 1057.06 1110.09 1154.14 1179.42 1262.44 1283.39 1397.19 1405.34 1417.00 1434.17 1523.90 1530.62 1538.00 1576.81 1581.97 1585.24 1669.87 1679.79 1701.18 1724.71 1730.97 1738.41 1788.08 1876.04 1922.08 2002.04 2016.51 2027.86 2036.15 2075.25 2116.42 2221.65 2396.70 2434.43 3019.51 3130.86 4288.62 4321.24 4419.86 4421.64 4553.94 4555.62 4584.90 4599.57 4639.40 4648.17 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.402 Vibration 1 0.597 1.973 4.432 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165574D-68 -68.781007 -158.374121 Total V=0 0.282529D+17 16.451063 37.879972 Vib (Bot) 0.174008D-82 -82.759431 -190.560632 Vib (Bot) 1 0.339752D+01 0.531162 1.223046 Vib (Bot) 2 0.165021D+01 0.217538 0.500900 Vib (Bot) 3 0.146185D+01 0.164902 0.379700 Vib (Bot) 4 0.120436D+01 0.080757 0.185949 Vib (Bot) 5 0.903433D+00 -0.044104 -0.101554 Vib (Bot) 6 0.837670D+00 -0.076927 -0.177131 Vib (Bot) 7 0.754158D+00 -0.122538 -0.282154 Vib (Bot) 8 0.510160D+00 -0.292294 -0.673031 Vib (Bot) 9 0.459439D+00 -0.337773 -0.777750 Vib (Bot) 10 0.384834D+00 -0.414727 -0.954944 Vib (Bot) 11 0.327978D+00 -0.484155 -1.114808 Vib (Bot) 12 0.281510D+00 -0.550506 -1.267588 Vib (Bot) 13 0.261387D+00 -0.582716 -1.341752 Vib (Bot) 14 0.247881D+00 -0.605757 -1.394807 Vib (V=0) 0.296919D+03 2.472638 5.693460 Vib (V=0) 1 0.393412D+01 0.594847 1.369686 Vib (V=0) 2 0.222429D+01 0.347192 0.799438 Vib (V=0) 3 0.204499D+01 0.310691 0.715393 Vib (V=0) 4 0.180403D+01 0.256243 0.590021 Vib (V=0) 5 0.153256D+01 0.185419 0.426943 Vib (V=0) 6 0.147555D+01 0.168953 0.389028 Vib (V=0) 7 0.140485D+01 0.147630 0.339931 Vib (V=0) 8 0.121433D+01 0.084336 0.194190 Vib (V=0) 9 0.117903D+01 0.071525 0.164693 Vib (V=0) 10 0.113095D+01 0.053443 0.123057 Vib (V=0) 11 0.109797D+01 0.040591 0.093464 Vib (V=0) 12 0.107380D+01 0.030924 0.071205 Vib (V=0) 13 0.106420D+01 0.027024 0.062225 Vib (V=0) 14 0.105807D+01 0.024515 0.056449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101885D+07 6.008108 13.834181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126684 -0.000010370 0.000071789 2 6 -0.000126447 0.000011203 0.000071251 3 6 0.000097655 -0.000081998 -0.000068991 4 1 0.000001576 -0.000001270 -0.000001831 5 1 0.000014758 -0.000010624 -0.000009516 6 1 0.000014750 0.000010847 -0.000009293 7 6 0.000004073 0.000000043 -0.000022530 8 1 0.000002157 0.000000181 0.000006109 9 1 -0.000003378 -0.000002275 -0.000001295 10 6 0.000004293 -0.000000572 -0.000023116 11 1 0.000002366 -0.000000245 0.000006069 12 1 -0.000003420 0.000002403 -0.000001322 13 6 0.000097829 0.000081334 -0.000068692 14 1 0.000001091 0.000001764 -0.000001169 15 6 -0.000035699 0.000016365 0.000001033 16 6 -0.000036492 -0.000017253 0.000001476 17 8 0.000003884 -0.000000273 -0.000006202 18 8 0.000004411 -0.000005700 0.000000697 19 8 0.000004992 0.000007135 0.000001098 20 6 0.000034425 0.000074914 0.000033689 21 1 0.000004830 0.000002542 -0.000006237 22 6 0.000034168 -0.000075655 0.000033403 23 1 0.000004860 -0.000002496 -0.000006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126684 RMS 0.000039179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040024 RMS 0.000006687 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02779 0.00030 0.00105 0.00232 0.00280 Eigenvalues --- 0.00282 0.00343 0.00363 0.00613 0.00674 Eigenvalues --- 0.00741 0.00758 0.00766 0.00893 0.01005 Eigenvalues --- 0.01020 0.01102 0.01144 0.01298 0.01356 Eigenvalues --- 0.01436 0.01483 0.01584 0.01767 0.01903 Eigenvalues --- 0.02111 0.02318 0.02701 0.02913 0.02972 Eigenvalues --- 0.03179 0.03469 0.03707 0.03973 0.05311 Eigenvalues --- 0.05354 0.05564 0.05944 0.07579 0.10277 Eigenvalues --- 0.11795 0.13370 0.14469 0.19890 0.21094 Eigenvalues --- 0.23034 0.23942 0.24639 0.25427 0.25887 Eigenvalues --- 0.26788 0.27358 0.28893 0.32017 0.33252 Eigenvalues --- 0.33862 0.35635 0.36679 0.37028 0.41820 Eigenvalues --- 0.60093 0.91409 0.92173 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R5 1 -0.31293 -0.31293 -0.20164 -0.20164 -0.17716 R11 R29 R15 R4 R8 1 -0.17715 -0.15821 -0.15821 -0.14526 -0.14526 Angle between quadratic step and forces= 102.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016040 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R2 2.81527 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R3 4.10231 0.00003 0.00000 -0.00086 -0.00086 4.10145 R4 4.57911 0.00002 0.00000 0.00058 0.00058 4.57969 R5 5.34668 0.00001 0.00000 -0.00125 -0.00125 5.34543 R6 2.63480 -0.00004 0.00000 0.00019 0.00019 2.63499 R7 4.10233 0.00003 0.00000 -0.00087 -0.00087 4.10145 R8 4.57912 0.00002 0.00000 0.00057 0.00057 4.57969 R9 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R10 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R11 5.34668 0.00001 0.00000 -0.00125 -0.00125 5.34543 R12 2.63480 -0.00004 0.00000 0.00019 0.00019 2.63499 R13 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R14 4.83929 0.00001 0.00000 -0.00125 -0.00125 4.83805 R15 5.35522 0.00001 0.00000 -0.00002 -0.00002 5.35520 R16 2.66452 -0.00003 0.00000 0.00020 0.00020 2.66472 R17 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R18 4.97994 0.00000 0.00000 -0.00036 -0.00036 4.97959 R19 4.99512 0.00000 0.00000 0.00092 0.00092 4.99605 R20 4.83928 0.00001 0.00000 -0.00123 -0.00123 4.83805 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R23 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R24 4.56582 0.00000 0.00000 0.00021 0.00021 4.56603 R25 5.21199 0.00000 0.00000 -0.00003 -0.00003 5.21196 R26 5.08929 0.00000 0.00000 -0.00021 -0.00021 5.08908 R27 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R28 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R29 5.35521 0.00001 0.00000 -0.00001 -0.00001 5.35520 R30 4.56583 0.00000 0.00000 0.00020 0.00020 4.56603 R31 5.21212 0.00000 0.00000 -0.00016 -0.00016 5.21196 R32 5.08922 0.00000 0.00000 -0.00013 -0.00013 5.08908 R33 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R34 2.81235 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R35 4.97995 0.00000 0.00000 -0.00037 -0.00037 4.97959 R36 4.99518 0.00000 0.00000 0.00087 0.00087 4.99605 R37 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R38 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R39 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R40 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R41 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R42 2.63963 0.00004 0.00000 -0.00013 -0.00013 2.63950 R43 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A2 1.41719 0.00000 0.00000 -0.00021 -0.00021 1.41699 A3 1.49127 -0.00001 0.00000 -0.00024 -0.00024 1.49103 A4 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A5 2.20203 -0.00001 0.00000 0.00030 0.00030 2.20233 A6 1.38594 0.00000 0.00000 0.00022 0.00022 1.38616 A7 2.08922 0.00000 0.00000 -0.00015 -0.00015 2.08907 A8 0.87187 -0.00001 0.00000 0.00010 0.00010 0.87198 A9 2.15545 0.00000 0.00000 0.00026 0.00026 2.15571 A10 1.41721 0.00000 0.00000 -0.00022 -0.00022 1.41699 A11 2.20203 -0.00001 0.00000 0.00030 0.00030 2.20233 A12 0.87188 -0.00001 0.00000 0.00010 0.00010 0.87198 A13 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A14 1.49126 -0.00001 0.00000 -0.00023 -0.00023 1.49103 A15 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A16 1.38595 0.00000 0.00000 0.00021 0.00021 1.38616 A17 2.08922 0.00000 0.00000 -0.00016 -0.00016 2.08907 A18 2.15545 0.00000 0.00000 0.00026 0.00026 2.15571 A19 1.87516 0.00000 0.00000 0.00001 0.00001 1.87516 A20 1.30273 0.00000 0.00000 0.00059 0.00059 1.30332 A21 2.10024 -0.00001 0.00000 0.00069 0.00069 2.10093 A22 2.19901 0.00000 0.00000 -0.00023 -0.00023 2.19878 A23 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10155 A24 0.83681 -0.00001 0.00000 0.00010 0.00010 0.83690 A25 2.31594 0.00000 0.00000 0.00014 0.00014 2.31608 A26 1.56447 0.00000 0.00000 -0.00020 -0.00020 1.56427 A27 0.86211 -0.00001 0.00000 0.00018 0.00018 0.86229 A28 1.59056 0.00000 0.00000 -0.00001 -0.00001 1.59055 A29 1.38352 0.00000 0.00000 -0.00018 -0.00018 1.38334 A30 0.94460 -0.00001 0.00000 0.00002 0.00002 0.94462 A31 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A32 1.56830 0.00001 0.00000 -0.00004 -0.00004 1.56826 A33 2.28607 -0.00001 0.00000 -0.00014 -0.00014 2.28593 A34 1.92409 0.00000 0.00000 0.00007 0.00007 1.92416 A35 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A36 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A37 1.42130 0.00000 0.00000 0.00037 0.00037 1.42167 A38 2.71640 0.00000 0.00000 -0.00025 -0.00025 2.71615 A39 1.55103 0.00000 0.00000 0.00001 0.00001 1.55104 A40 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A41 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A42 1.90517 0.00000 0.00000 -0.00004 -0.00004 1.90514 A43 1.86481 0.00000 0.00000 -0.00044 -0.00044 1.86438 A44 1.95578 0.00000 0.00000 -0.00037 -0.00037 1.95541 A45 2.19572 0.00000 0.00000 -0.00038 -0.00038 2.19533 A46 0.84418 0.00000 0.00000 0.00001 0.00001 0.84420 A47 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A48 1.92409 0.00000 0.00000 0.00007 0.00007 1.92416 A49 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A50 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A51 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A52 1.55102 0.00000 0.00000 0.00002 0.00002 1.55104 A53 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A54 1.42131 0.00000 0.00000 0.00035 0.00035 1.42167 A55 2.71639 0.00000 0.00000 -0.00024 -0.00025 2.71615 A56 1.86480 0.00000 0.00000 -0.00042 -0.00042 1.86438 A57 1.95574 0.00000 0.00000 -0.00033 -0.00033 1.95541 A58 2.19572 0.00000 0.00000 -0.00039 -0.00039 2.19533 A59 0.84418 0.00000 0.00000 0.00002 0.00002 0.84420 A60 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A61 2.31595 0.00000 0.00000 0.00014 0.00014 2.31608 A62 1.59058 0.00000 0.00000 -0.00003 -0.00003 1.59055 A63 2.19901 0.00000 0.00000 -0.00023 -0.00023 2.19878 A64 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A65 1.56829 0.00001 0.00000 -0.00003 -0.00003 1.56826 A66 0.83681 -0.00001 0.00000 0.00009 0.00009 0.83690 A67 1.30272 0.00000 0.00000 0.00060 0.00060 1.30332 A68 1.56449 0.00000 0.00000 -0.00022 -0.00022 1.56427 A69 0.86211 -0.00001 0.00000 0.00018 0.00018 0.86229 A70 2.10024 -0.00001 0.00000 0.00069 0.00069 2.10093 A71 1.38351 0.00000 0.00000 -0.00018 -0.00018 1.38334 A72 0.94460 -0.00001 0.00000 0.00002 0.00002 0.94462 A73 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A74 2.28607 -0.00001 0.00000 -0.00014 -0.00014 2.28593 A75 0.83254 0.00000 0.00000 0.00016 0.00016 0.83271 A76 2.06127 0.00000 0.00000 -0.00004 -0.00004 2.06123 A77 1.84366 0.00000 0.00000 -0.00003 -0.00003 1.84363 A78 1.61153 0.00001 0.00000 0.00025 0.00025 1.61178 A79 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A80 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A81 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A82 0.83254 0.00000 0.00000 0.00016 0.00016 0.83271 A83 2.06125 0.00000 0.00000 -0.00002 -0.00002 2.06123 A84 1.84367 0.00000 0.00000 -0.00004 -0.00004 1.84363 A85 1.61153 0.00001 0.00000 0.00025 0.00025 1.61178 A86 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A87 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A88 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A89 0.85694 0.00000 0.00000 0.00003 0.00003 0.85697 A90 1.76073 0.00000 0.00000 0.00013 0.00013 1.76086 A91 1.76075 0.00000 0.00000 0.00011 0.00011 1.76086 A92 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 A93 2.10784 0.00000 0.00000 -0.00005 -0.00005 2.10780 A94 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A95 2.02066 0.00000 0.00000 0.00003 0.00003 2.02070 A96 1.57329 -0.00001 0.00000 0.00004 0.00004 1.57333 A97 1.60408 0.00000 0.00000 0.00005 0.00005 1.60413 A98 1.81873 -0.00001 0.00000 -0.00008 -0.00008 1.81865 A99 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A100 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A101 2.10784 0.00000 0.00000 -0.00004 -0.00004 2.10780 A102 1.57330 -0.00001 0.00000 0.00003 0.00003 1.57333 A103 2.02067 0.00000 0.00000 0.00003 0.00003 2.02070 A104 1.81874 -0.00001 0.00000 -0.00010 -0.00010 1.81865 A105 1.60409 0.00000 0.00000 0.00004 0.00004 1.60413 A106 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 D1 2.95694 -0.00001 0.00000 -0.00026 -0.00026 2.95669 D2 0.79353 -0.00001 0.00000 -0.00029 -0.00029 0.79324 D3 -1.21957 -0.00001 0.00000 -0.00034 -0.00034 -1.21991 D4 1.24202 0.00000 0.00000 -0.00020 -0.00020 1.24182 D5 -0.92140 0.00000 0.00000 -0.00023 -0.00023 -0.92163 D6 -2.93449 0.00000 0.00000 -0.00028 -0.00028 -2.93477 D7 1.56756 0.00000 0.00000 -0.00008 -0.00008 1.56748 D8 -0.59586 0.00000 0.00000 -0.00011 -0.00011 -0.59597 D9 -2.60895 0.00000 0.00000 -0.00016 -0.00016 -2.60911 D10 -0.57337 0.00000 0.00000 -0.00048 -0.00048 -0.57385 D11 -2.73679 0.00000 0.00000 -0.00051 -0.00051 -2.73730 D12 1.53330 0.00000 0.00000 -0.00056 -0.00056 1.53274 D13 -1.71116 0.00000 0.00000 -0.00010 -0.00010 -1.71127 D14 -2.71768 0.00000 0.00000 -0.00010 -0.00010 -2.71778 D15 -0.41624 0.00000 0.00000 -0.00021 -0.00021 -0.41645 D16 0.33756 0.00000 0.00000 -0.00002 -0.00002 0.33754 D17 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy= 8.454763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,13) 2.1708 -DE/DX = 0.0 ! ! R4 R(1,14) 2.4232 -DE/DX = 0.0 ! ! R5 R(1,15) 2.8293 -DE/DX = 0.0 ! ! R6 R(1,22) 1.3943 -DE/DX = 0.0 ! ! R7 R(2,3) 2.1709 -DE/DX = 0.0 ! ! R8 R(2,4) 2.4232 -DE/DX = 0.0 ! ! R9 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R10 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R11 R(2,16) 2.8293 -DE/DX = 0.0 ! ! R12 R(2,20) 1.3943 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R14 R(3,5) 2.5608 -DE/DX = 0.0 ! ! R15 R(3,7) 2.8339 -DE/DX = 0.0 ! ! R16 R(3,13) 1.41 -DE/DX = 0.0 ! ! R17 R(3,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(3,20) 2.6353 -DE/DX = 0.0 ! ! R19 R(4,20) 2.6433 -DE/DX = 0.0 ! ! R20 R(6,13) 2.5608 -DE/DX = 0.0 ! ! R21 R(7,8) 1.124 -DE/DX = 0.0 ! ! R22 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R23 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R24 R(8,16) 2.4161 -DE/DX = 0.0 ! ! R25 R(8,17) 2.7581 -DE/DX = 0.0 ! ! R26 R(8,19) 2.6931 -DE/DX = 0.0 ! ! R27 R(10,11) 1.124 -DE/DX = 0.0 ! ! R28 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R29 R(10,13) 2.8339 -DE/DX = 0.0 ! ! R30 R(11,15) 2.4161 -DE/DX = 0.0 ! ! R31 R(11,17) 2.7581 -DE/DX = 0.0 ! ! R32 R(11,18) 2.6931 -DE/DX = 0.0 ! ! R33 R(13,14) 1.0926 -DE/DX = 0.0 ! ! R34 R(13,15) 1.4882 -DE/DX = 0.0 ! ! R35 R(13,22) 2.6353 -DE/DX = 0.0 ! ! R36 R(14,22) 2.6433 -DE/DX = 0.0 ! ! R37 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R38 R(15,18) 1.2205 -DE/DX = 0.0 ! ! R39 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R40 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3968 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(6,1,10) 115.8536 -DE/DX = 0.0 ! ! A2 A(6,1,14) 81.1992 -DE/DX = 0.0 ! ! A3 A(6,1,15) 85.4436 -DE/DX = 0.0 ! ! A4 A(6,1,22) 120.4822 -DE/DX = 0.0 ! ! A5 A(10,1,14) 126.1672 -DE/DX = 0.0 ! ! A6 A(10,1,15) 79.4084 -DE/DX = 0.0 ! ! A7 A(10,1,22) 119.7034 -DE/DX = 0.0 ! ! A8 A(14,1,15) 49.9547 -DE/DX = 0.0 ! ! A9 A(15,1,22) 123.4984 -DE/DX = 0.0 ! ! A10 A(4,2,5) 81.2001 -DE/DX = 0.0 ! ! A11 A(4,2,7) 126.1672 -DE/DX = 0.0 ! ! A12 A(4,2,16) 49.9548 -DE/DX = 0.0 ! ! A13 A(5,2,7) 115.8534 -DE/DX = 0.0 ! ! A14 A(5,2,16) 85.4428 -DE/DX = 0.0 ! ! A15 A(5,2,20) 120.4822 -DE/DX = 0.0 ! ! A16 A(7,2,16) 79.409 -DE/DX = 0.0 ! ! A17 A(7,2,20) 119.7037 -DE/DX = 0.0 ! ! A18 A(16,2,20) 123.4981 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4386 -DE/DX = 0.0 ! ! A20 A(4,3,5) 74.6408 -DE/DX = 0.0 ! ! A21 A(4,3,7) 120.335 -DE/DX = 0.0 ! ! A22 A(4,3,13) 125.9938 -DE/DX = 0.0 ! ! A23 A(4,3,16) 120.4127 -DE/DX = 0.0 ! ! A24 A(5,3,7) 47.9454 -DE/DX = 0.0 ! ! A25 A(5,3,13) 132.6937 -DE/DX = 0.0 ! ! A26 A(5,3,16) 89.6377 -DE/DX = 0.0 ! ! A27 A(5,3,20) 49.3951 -DE/DX = 0.0 ! ! A28 A(7,3,13) 91.1326 -DE/DX = 0.0 ! ! A29 A(7,3,16) 79.2698 -DE/DX = 0.0 ! ! A30 A(7,3,20) 54.1217 -DE/DX = 0.0 ! ! A31 A(13,3,16) 106.988 -DE/DX = 0.0 ! ! A32 A(13,3,20) 89.8572 -DE/DX = 0.0 ! ! A33 A(16,3,20) 130.9821 -DE/DX = 0.0 ! ! A34 A(2,7,8) 110.2422 -DE/DX = 0.0 ! ! A35 A(2,7,9) 107.3149 -DE/DX = 0.0 ! ! A36 A(2,7,10) 113.5205 -DE/DX = 0.0 ! ! A37 A(3,7,8) 81.4345 -DE/DX = 0.0 ! ! A38 A(3,7,9) 155.638 -DE/DX = 0.0 ! ! A39 A(3,7,10) 88.8673 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.2847 -DE/DX = 0.0 ! ! A41 A(8,7,10) 110.0248 -DE/DX = 0.0 ! ! A42 A(9,7,10) 109.1584 -DE/DX = 0.0 ! ! A43 A(7,8,16) 106.846 -DE/DX = 0.0 ! ! A44 A(7,8,17) 112.0577 -DE/DX = 0.0 ! ! A45 A(7,8,19) 125.8053 -DE/DX = 0.0 ! ! A46 A(17,8,19) 48.368 -DE/DX = 0.0 ! ! A47 A(1,10,7) 113.5205 -DE/DX = 0.0 ! ! A48 A(1,10,11) 110.2423 -DE/DX = 0.0 ! ! A49 A(1,10,12) 107.3148 -DE/DX = 0.0 ! ! A50 A(7,10,11) 110.0247 -DE/DX = 0.0 ! ! A51 A(7,10,12) 109.1585 -DE/DX = 0.0 ! ! A52 A(7,10,13) 88.8667 -DE/DX = 0.0 ! ! A53 A(11,10,12) 106.2847 -DE/DX = 0.0 ! ! A54 A(11,10,13) 81.4352 -DE/DX = 0.0 ! ! A55 A(12,10,13) 155.6379 -DE/DX = 0.0 ! ! A56 A(10,11,15) 106.845 -DE/DX = 0.0 ! ! A57 A(10,11,17) 112.0554 -DE/DX = 0.0 ! ! A58 A(10,11,18) 125.8057 -DE/DX = 0.0 ! ! A59 A(17,11,18) 48.3677 -DE/DX = 0.0 ! ! A60 A(1,13,3) 107.4387 -DE/DX = 0.0 ! ! A61 A(3,13,6) 132.6939 -DE/DX = 0.0 ! ! A62 A(3,13,10) 91.1335 -DE/DX = 0.0 ! ! A63 A(3,13,14) 125.9939 -DE/DX = 0.0 ! ! A64 A(3,13,15) 106.9879 -DE/DX = 0.0 ! ! A65 A(3,13,22) 89.8564 -DE/DX = 0.0 ! ! A66 A(6,13,10) 47.9456 -DE/DX = 0.0 ! ! A67 A(6,13,14) 74.6401 -DE/DX = 0.0 ! ! A68 A(6,13,15) 89.6388 -DE/DX = 0.0 ! ! A69 A(6,13,22) 49.3951 -DE/DX = 0.0 ! ! A70 A(10,13,14) 120.335 -DE/DX = 0.0 ! ! A71 A(10,13,15) 79.2695 -DE/DX = 0.0 ! ! A72 A(10,13,22) 54.1216 -DE/DX = 0.0 ! ! A73 A(14,13,15) 120.4123 -DE/DX = 0.0 ! ! A74 A(15,13,22) 130.9822 -DE/DX = 0.0 ! ! A75 A(1,15,11) 47.7012 -DE/DX = 0.0 ! ! A76 A(1,15,17) 118.1019 -DE/DX = 0.0 ! ! A77 A(1,15,18) 105.6339 -DE/DX = 0.0 ! ! A78 A(11,15,13) 92.3339 -DE/DX = 0.0 ! ! A79 A(13,15,17) 109.0491 -DE/DX = 0.0 ! ! A80 A(13,15,18) 134.8496 -DE/DX = 0.0 ! ! A81 A(17,15,18) 116.1011 -DE/DX = 0.0 ! ! A82 A(2,16,8) 47.7013 -DE/DX = 0.0 ! ! A83 A(2,16,17) 118.1008 -DE/DX = 0.0 ! ! A84 A(2,16,19) 105.6343 -DE/DX = 0.0 ! ! A85 A(3,16,8) 92.3336 -DE/DX = 0.0 ! ! A86 A(3,16,17) 109.0491 -DE/DX = 0.0 ! ! A87 A(3,16,19) 134.8496 -DE/DX = 0.0 ! ! A88 A(17,16,19) 116.1011 -DE/DX = 0.0 ! ! A89 A(8,17,11) 49.0989 -DE/DX = 0.0 ! ! A90 A(8,17,15) 100.8824 -DE/DX = 0.0 ! ! A91 A(11,17,16) 100.8837 -DE/DX = 0.0 ! ! A92 A(15,17,16) 107.9171 -DE/DX = 0.0 ! ! A93 A(2,20,21) 120.7704 -DE/DX = 0.0 ! ! A94 A(2,20,22) 118.1203 -DE/DX = 0.0 ! ! A95 A(3,20,21) 115.7754 -DE/DX = 0.0 ! ! A96 A(3,20,22) 90.143 -DE/DX = 0.0 ! ! A97 A(4,20,21) 91.907 -DE/DX = 0.0 ! ! A98 A(4,20,22) 104.2054 -DE/DX = 0.0 ! ! A99 A(21,20,22) 120.3891 -DE/DX = 0.0 ! ! A100 A(1,22,20) 118.1204 -DE/DX = 0.0 ! ! A101 A(1,22,23) 120.7704 -DE/DX = 0.0 ! ! A102 A(13,22,20) 90.1434 -DE/DX = 0.0 ! ! A103 A(13,22,23) 115.7757 -DE/DX = 0.0 ! ! A104 A(14,22,20) 104.2063 -DE/DX = 0.0 ! ! A105 A(14,22,23) 91.9075 -DE/DX = 0.0 ! ! A106 A(20,22,23) 120.3891 -DE/DX = 0.0 ! ! D1 D(6,1,10,7) 169.4204 -DE/DX = 0.0 ! ! D2 D(6,1,10,11) 45.4657 -DE/DX = 0.0 ! ! D3 D(6,1,10,12) -69.8762 -DE/DX = 0.0 ! ! D4 D(14,1,10,7) 71.1625 -DE/DX = 0.0 ! ! D5 D(14,1,10,11) -52.7922 -DE/DX = 0.0 ! ! D6 D(14,1,10,12) -168.134 -DE/DX = 0.0 ! ! D7 D(15,1,10,7) 89.8145 -DE/DX = 0.0 ! ! D8 D(15,1,10,11) -34.1402 -DE/DX = 0.0 ! ! D9 D(15,1,10,12) -149.4821 -DE/DX = 0.0 ! ! D10 D(22,1,10,7) -32.8517 -DE/DX = 0.0 ! ! D11 D(22,1,10,11) -156.8065 -DE/DX = 0.0 ! ! D12 D(22,1,10,12) 87.8517 -DE/DX = 0.0 ! ! D13 D(6,1,15,11) -98.0423 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) -155.7115 -DE/DX = 0.0 ! ! D15 D(6,1,15,18) -23.8486 -DE/DX = 0.0 ! ! D16 D(10,1,15,11) 19.3409 -DE/DX = 0.0 ! ! D17 D(10,1,15,17) -38.3283 -DE/DX = 0.0 ! ! D18 D(10,1,15,18) 93.5346 -DE/DX = 0.0 ! ! D19 D(14,1,15,11) 179.6305 -DE/DX = 0.0 ! ! D20 D(14,1,15,17) 121.9614 -DE/DX = 0.0 ! ! D21 D(14,1,15,18) -106.1758 -DE/DX = 0.0 ! ! D22 D(22,1,15,11) 138.075 -DE/DX = 0.0 ! ! D23 D(22,1,15,17) 80.4058 -DE/DX = 0.0 ! ! D24 D(22,1,15,18) -147.7313 -DE/DX = 0.0 ! ! D25 D(6,1,22,20) -168.9842 -DE/DX = 0.0 ! ! D26 D(6,1,22,23) 1.3307 -DE/DX = 0.0 ! ! D27 D(10,1,22,20) 34.33 -DE/DX = 0.0 ! ! D28 D(10,1,22,23) -155.3551 -DE/DX = 0.0 ! ! D29 D(15,1,22,20) -62.7814 -DE/DX = 0.0 ! ! D30 D(15,1,22,23) 107.5335 -DE/DX = 0.0 ! ! D31 D(4,2,7,8) 52.7924 -DE/DX = 0.0 ! ! D32 D(4,2,7,9) 168.1342 -DE/DX = 0.0 ! ! D33 D(4,2,7,10) -71.1624 -DE/DX = 0.0 ! ! D34 D(5,2,7,8) -45.4667 -DE/DX = 0.0 ! ! D35 D(5,2,7,9) 69.8752 -DE/DX = 0.0 ! ! D36 D(5,2,7,10) -169.4215 -DE/DX = 0.0 ! ! D37 D(16,2,7,8) 34.1386 -DE/DX = 0.0 ! ! D38 D(16,2,7,9) 149.4804 -DE/DX = 0.0 ! ! D39 D(16,2,7,10) -89.8162 -DE/DX = 0.0 ! ! D40 D(20,2,7,8) 156.8049 -DE/DX = 0.0 ! ! D41 D(20,2,7,9) -87.8533 -DE/DX = 0.0 ! ! D42 D(20,2,7,10) 32.8501 -DE/DX = 0.0 ! ! D43 D(4,2,16,8) -179.6278 -DE/DX = 0.0 ! ! D44 D(4,2,16,17) -121.9623 -DE/DX = 0.0 ! ! D45 D(4,2,16,19) 106.1755 -DE/DX = 0.0 ! ! D46 D(5,2,16,8) 98.0431 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 155.7086 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) 23.8464 -DE/DX = 0.0 ! ! D49 D(7,2,16,8) -19.34 -DE/DX = 0.0 ! ! D50 D(7,2,16,17) 38.3255 -DE/DX = 0.0 ! ! D51 D(7,2,16,19) -93.5368 -DE/DX = 0.0 ! ! D52 D(20,2,16,8) -138.0749 -DE/DX = 0.0 ! ! D53 D(20,2,16,17) -80.4094 -DE/DX = 0.0 ! ! D54 D(20,2,16,19) 147.7284 -DE/DX = 0.0 ! ! D55 D(5,2,20,21) -1.3307 -DE/DX = 0.0 ! ! D56 D(5,2,20,22) 168.9839 -DE/DX = 0.0 ! ! D57 D(7,2,20,21) 155.3557 -DE/DX = 0.0 ! ! D58 D(7,2,20,22) -34.3297 -DE/DX = 0.0 ! ! D59 D(16,2,20,21) -107.5321 -DE/DX = 0.0 ! ! D60 D(16,2,20,22) 62.7826 -DE/DX = 0.0 ! ! D61 D(20,3,4,2) 30.1205 -DE/DX = 0.0 ! ! D62 D(4,3,7,8) -115.7161 -DE/DX = 0.0 ! ! D63 D(4,3,7,9) -4.9336 -DE/DX = 0.0 ! ! D64 D(4,3,7,10) 133.8373 -DE/DX = 0.0 ! ! D65 D(5,3,7,8) -95.9725 -DE/DX = 0.0 ! ! D66 D(5,3,7,9) 14.81 -DE/DX = 0.0 ! ! D67 D(5,3,7,10) 153.5809 -DE/DX = 0.0 ! ! D68 D(13,3,7,8) 110.4455 -DE/DX = 0.0 ! ! D69 D(13,3,7,9) -138.772 -DE/DX = 0.0 ! ! D70 D(13,3,7,10) -0.0011 -DE/DX = 0.0 ! ! D71 D(16,3,7,8) 3.367 -DE/DX = 0.0 ! ! D72 D(16,3,7,9) 114.1495 -DE/DX = 0.0 ! ! D73 D(16,3,7,10) -107.0797 -DE/DX = 0.0 ! ! D74 D(20,3,7,8) -160.5502 -DE/DX = 0.0 ! ! D75 D(20,3,7,9) -49.7677 -DE/DX = 0.0 ! ! D76 D(20,3,7,10) 89.0032 -DE/DX = 0.0 ! ! D77 D(2,3,13,1) 0.0012 -DE/DX = 0.0 ! ! D78 D(2,3,13,6) -0.3504 -DE/DX = 0.0 ! ! D79 D(2,3,13,10) -27.0617 -DE/DX = 0.0 ! ! D80 D(2,3,13,14) 102.6354 -DE/DX = 0.0 ! ! D81 D(2,3,13,15) -106.186 -DE/DX = 0.0 ! ! D82 D(2,3,13,22) 27.0482 -DE/DX = 0.0 ! ! D83 D(4,3,13,1) -102.6327 -DE/DX = 0.0 ! ! D84 D(4,3,13,6) -102.9842 -DE/DX = 0.0 ! ! D85 D(4,3,13,10) -129.6955 -DE/DX = 0.0 ! ! D86 D(4,3,13,14) 0.0016 -DE/DX = 0.0 ! ! D87 D(4,3,13,15) 151.1801 -DE/DX = 0.0 ! ! D88 D(4,3,13,22) -75.5856 -DE/DX = 0.0 ! ! D89 D(5,3,13,1) 0.3539 -DE/DX = 0.0 ! ! D90 D(5,3,13,6) 0.0024 -DE/DX = 0.0 ! ! D91 D(5,3,13,10) -26.7089 -DE/DX = 0.0 ! ! D92 D(5,3,13,14) 102.9882 -DE/DX = 0.0 ! ! D93 D(5,3,13,15) -105.8333 -DE/DX = 0.0 ! ! D94 D(5,3,13,22) 27.401 -DE/DX = 0.0 ! ! D95 D(7,3,13,1) 27.0634 -DE/DX = 0.0 ! ! D96 D(7,3,13,6) 26.7119 -DE/DX = 0.0 ! ! D97 D(7,3,13,10) 0.0006 -DE/DX = 0.0 ! ! D98 D(7,3,13,14) 129.6977 -DE/DX = 0.0 ! ! D99 D(7,3,13,15) -79.1238 -DE/DX = 0.0 ! ! D100 D(7,3,13,22) 54.1105 -DE/DX = 0.0 ! ! D101 D(16,3,13,1) 106.1879 -DE/DX = 0.0 ! ! D102 D(16,3,13,6) 105.8363 -DE/DX = 0.0 ! ! D103 D(16,3,13,10) 79.125 -DE/DX = 0.0 ! ! D104 D(16,3,13,14) -151.1779 -DE/DX = 0.0 ! ! D105 D(16,3,13,15) 0.0006 -DE/DX = 0.0 ! ! D106 D(16,3,13,22) 133.2349 -DE/DX = 0.0 ! ! D107 D(20,3,13,1) -27.0466 -DE/DX = 0.0 ! ! D108 D(20,3,13,6) -27.3981 -DE/DX = 0.0 ! ! D109 D(20,3,13,10) -54.1094 -DE/DX = 0.0 ! ! D110 D(20,3,13,14) 75.5877 -DE/DX = 0.0 ! ! D111 D(20,3,13,15) -133.2338 -DE/DX = 0.0 ! ! D112 D(20,3,13,22) 0.0005 -DE/DX = 0.0 ! ! D113 D(4,3,16,8) 117.4516 -DE/DX = 0.0 ! ! D114 D(4,3,16,17) -153.6821 -DE/DX = 0.0 ! ! D115 D(4,3,16,19) 26.1487 -DE/DX = 0.0 ! ! D116 D(5,3,16,8) 45.562 -DE/DX = 0.0 ! ! D117 D(5,3,16,17) 134.4283 -DE/DX = 0.0 ! ! D118 D(5,3,16,19) -45.7409 -DE/DX = 0.0 ! ! D119 D(7,3,16,8) -1.5495 -DE/DX = 0.0 ! ! D120 D(7,3,16,17) 87.3168 -DE/DX = 0.0 ! ! D121 D(7,3,16,19) -92.8524 -DE/DX = 0.0 ! ! D122 D(13,3,16,8) -89.4373 -DE/DX = 0.0 ! ! D123 D(13,3,16,17) -0.571 -DE/DX = 0.0 ! ! D124 D(13,3,16,19) 179.2598 -DE/DX = 0.0 ! ! D125 D(20,3,16,8) 15.7484 -DE/DX = 0.0 ! ! D126 D(20,3,16,17) 104.6147 -DE/DX = 0.0 ! ! D127 D(20,3,16,19) -75.5546 -DE/DX = 0.0 ! ! D128 D(5,3,20,21) 82.1945 -DE/DX = 0.0 ! ! D129 D(5,3,20,22) -153.5441 -DE/DX = 0.0 ! ! D130 D(7,3,20,21) 144.2365 -DE/DX = 0.0 ! ! D131 D(7,3,20,22) -91.5021 -DE/DX = 0.0 ! ! D132 D(13,3,20,21) -124.2623 -DE/DX = 0.0 ! ! D133 D(13,3,20,22) -0.0009 -DE/DX = 0.0 ! ! D134 D(16,3,20,21) 123.1026 -DE/DX = 0.0 ! ! D135 D(16,3,20,22) -112.636 -DE/DX = 0.0 ! ! D136 D(2,7,8,16) -42.4496 -DE/DX = 0.0 ! ! D137 D(2,7,8,17) -74.6198 -DE/DX = 0.0 ! ! D138 D(2,7,8,19) -20.8871 -DE/DX = 0.0 ! ! D139 D(3,7,8,16) -2.1283 -DE/DX = 0.0 ! ! D140 D(3,7,8,17) -34.2985 -DE/DX = 0.0 ! ! D141 D(3,7,8,19) 19.4342 -DE/DX = 0.0 ! ! D142 D(9,7,8,16) -158.4387 -DE/DX = 0.0 ! ! D143 D(9,7,8,17) 169.3911 -DE/DX = 0.0 ! ! D144 D(9,7,8,19) -136.8763 -DE/DX = 0.0 ! ! D145 D(10,7,8,16) 83.5031 -DE/DX = 0.0 ! ! D146 D(10,7,8,17) 51.3329 -DE/DX = 0.0 ! ! D147 D(10,7,8,19) 105.0656 -DE/DX = 0.0 ! ! D148 D(2,7,10,1) 0.0011 -DE/DX = 0.0 ! ! D149 D(2,7,10,11) 124.074 -DE/DX = 0.0 ! ! D150 D(2,7,10,12) -119.6577 -DE/DX = 0.0 ! ! D151 D(2,7,10,13) 43.6149 -DE/DX = 0.0 ! ! D152 D(3,7,10,1) -43.6133 -DE/DX = 0.0 ! ! D153 D(3,7,10,11) 80.4597 -DE/DX = 0.0 ! ! D154 D(3,7,10,12) -163.2721 -DE/DX = 0.0 ! ! D155 D(3,7,10,13) 0.0006 -DE/DX = 0.0 ! ! D156 D(8,7,10,1) -124.0718 -DE/DX = 0.0 ! ! D157 D(8,7,10,11) 0.0011 -DE/DX = 0.0 ! ! D158 D(8,7,10,12) 116.2694 -DE/DX = 0.0 ! ! D159 D(8,7,10,13) -80.458 -DE/DX = 0.0 ! ! D160 D(9,7,10,1) 119.66 -DE/DX = 0.0 ! ! D161 D(9,7,10,11) -116.2671 -DE/DX = 0.0 ! ! D162 D(9,7,10,12) 0.0012 -DE/DX = 0.0 ! ! D163 D(9,7,10,13) 163.2738 -DE/DX = 0.0 ! ! D164 D(7,8,16,2) 26.7954 -DE/DX = 0.0 ! ! D165 D(7,8,16,3) 4.0131 -DE/DX = 0.0 ! ! D166 D(7,8,17,11) -53.7542 -DE/DX = 0.0 ! ! D167 D(7,8,17,15) -18.5816 -DE/DX = 0.0 ! ! D168 D(19,8,17,11) -172.7266 -DE/DX = 0.0 ! ! D169 D(19,8,17,15) -137.554 -DE/DX = 0.0 ! ! D170 D(1,10,11,15) 42.4515 -DE/DX = 0.0 ! ! D171 D(1,10,11,17) 74.6208 -DE/DX = 0.0 ! ! D172 D(1,10,11,18) 20.8898 -DE/DX = 0.0 ! ! D173 D(7,10,11,15) -83.5012 -DE/DX = 0.0 ! ! D174 D(7,10,11,17) -51.3319 -DE/DX = 0.0 ! ! D175 D(7,10,11,18) -105.0628 -DE/DX = 0.0 ! ! D176 D(12,10,11,15) 158.4405 -DE/DX = 0.0 ! ! D177 D(12,10,11,17) -169.3901 -DE/DX = 0.0 ! ! D178 D(12,10,11,18) 136.8789 -DE/DX = 0.0 ! ! D179 D(13,10,11,15) 2.1298 -DE/DX = 0.0 ! ! D180 D(13,10,11,17) 34.2991 -DE/DX = 0.0 ! ! D181 D(13,10,11,18) -19.4318 -DE/DX = 0.0 ! ! D182 D(7,10,13,3) -0.0011 -DE/DX = 0.0 ! ! D183 D(7,10,13,6) -153.5815 -DE/DX = 0.0 ! ! D184 D(7,10,13,14) -133.8404 -DE/DX = 0.0 ! ! D185 D(7,10,13,15) 107.0772 -DE/DX = 0.0 ! ! D186 D(7,10,13,22) -89.0038 -DE/DX = 0.0 ! ! D187 D(11,10,13,3) -110.4477 -DE/DX = 0.0 ! ! D188 D(11,10,13,6) 95.9718 -DE/DX = 0.0 ! ! D189 D(11,10,13,14) 115.713 -DE/DX = 0.0 ! ! D190 D(11,10,13,15) -3.3695 -DE/DX = 0.0 ! ! D191 D(11,10,13,22) 160.5495 -DE/DX = 0.0 ! ! D192 D(12,10,13,3) 138.7681 -DE/DX = 0.0 ! ! D193 D(12,10,13,6) -14.8123 -DE/DX = 0.0 ! ! D194 D(12,10,13,14) 4.9288 -DE/DX = 0.0 ! ! D195 D(12,10,13,15) -114.1536 -DE/DX = 0.0 ! ! D196 D(12,10,13,22) 49.7654 -DE/DX = 0.0 ! ! D197 D(10,11,15,1) -26.7965 -DE/DX = 0.0 ! ! D198 D(10,11,15,13) -4.016 -DE/DX = 0.0 ! ! D199 D(10,11,17,8) 53.7537 -DE/DX = 0.0 ! ! D200 D(10,11,17,16) 18.5791 -DE/DX = 0.0 ! ! D201 D(18,11,17,8) 172.7285 -DE/DX = 0.0 ! ! D202 D(18,11,17,16) 137.5539 -DE/DX = 0.0 ! ! D203 D(22,13,14,1) -30.1208 -DE/DX = 0.0 ! ! D204 D(3,13,15,11) 89.4393 -DE/DX = 0.0 ! ! D205 D(3,13,15,17) 0.5699 -DE/DX = 0.0 ! ! D206 D(3,13,15,18) -179.2607 -DE/DX = 0.0 ! ! D207 D(6,13,15,11) -45.5607 -DE/DX = 0.0 ! ! D208 D(6,13,15,17) -134.4301 -DE/DX = 0.0 ! ! D209 D(6,13,15,18) 45.7393 -DE/DX = 0.0 ! ! D210 D(10,13,15,11) 1.5506 -DE/DX = 0.0 ! ! D211 D(10,13,15,17) -87.3188 -DE/DX = 0.0 ! ! D212 D(10,13,15,18) 92.8506 -DE/DX = 0.0 ! ! D213 D(14,13,15,11) -117.4503 -DE/DX = 0.0 ! ! D214 D(14,13,15,17) 153.6803 -DE/DX = 0.0 ! ! D215 D(14,13,15,18) -26.1503 -DE/DX = 0.0 ! ! D216 D(22,13,15,11) -15.7452 -DE/DX = 0.0 ! ! D217 D(22,13,15,17) -104.6146 -DE/DX = 0.0 ! ! D218 D(22,13,15,18) 75.5548 -DE/DX = 0.0 ! ! D219 D(3,13,22,20) -0.0009 -DE/DX = 0.0 ! ! D220 D(3,13,22,23) 124.2608 -DE/DX = 0.0 ! ! D221 D(6,13,22,20) 153.5442 -DE/DX = 0.0 ! ! D222 D(6,13,22,23) -82.194 -DE/DX = 0.0 ! ! D223 D(10,13,22,20) 91.502 -DE/DX = 0.0 ! ! D224 D(10,13,22,23) -144.2363 -DE/DX = 0.0 ! ! D225 D(15,13,22,20) 112.6334 -DE/DX = 0.0 ! ! D226 D(15,13,22,23) -123.1049 -DE/DX = 0.0 ! ! D227 D(1,15,17,8) 8.8841 -DE/DX = 0.0 ! ! D228 D(1,15,17,16) -54.0609 -DE/DX = 0.0 ! ! D229 D(13,15,17,8) 62.018 -DE/DX = 0.0 ! ! D230 D(13,15,17,16) -0.9271 -DE/DX = 0.0 ! ! D231 D(18,15,17,8) -118.1157 -DE/DX = 0.0 ! ! D232 D(18,15,17,16) 178.9392 -DE/DX = 0.0 ! ! D233 D(2,16,17,11) -8.8815 -DE/DX = 0.0 ! ! D234 D(2,16,17,15) 54.0618 -DE/DX = 0.0 ! ! D235 D(3,16,17,11) -62.0158 -DE/DX = 0.0 ! ! D236 D(3,16,17,15) 0.9275 -DE/DX = 0.0 ! ! D237 D(19,16,17,11) 118.1178 -DE/DX = 0.0 ! ! D238 D(19,16,17,15) -178.939 -DE/DX = 0.0 ! ! D239 D(2,20,22,1) 0.0001 -DE/DX = 0.0 ! ! D240 D(2,20,22,13) -49.9834 -DE/DX = 0.0 ! ! D241 D(2,20,22,14) -69.5015 -DE/DX = 0.0 ! ! D242 D(2,20,22,23) -170.3531 -DE/DX = 0.0 ! ! D243 D(3,20,22,1) 49.984 -DE/DX = 0.0 ! ! D244 D(3,20,22,13) 0.0005 -DE/DX = 0.0 ! ! D245 D(3,20,22,14) -19.5177 -DE/DX = 0.0 ! ! D246 D(3,20,22,23) -120.3693 -DE/DX = 0.0 ! ! D247 D(4,20,22,1) 69.5027 -DE/DX = 0.0 ! ! D248 D(4,20,22,13) 19.5192 -DE/DX = 0.0 ! ! D249 D(4,20,22,14) 0.001 -DE/DX = 0.0 ! ! D250 D(4,20,22,23) -100.8506 -DE/DX = 0.0 ! ! D251 D(21,20,22,1) 170.3531 -DE/DX = 0.0 ! ! D252 D(21,20,22,13) 120.3697 -DE/DX = 0.0 ! ! D253 D(21,20,22,14) 100.8515 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 14:59:40 2012.