Entering Link 1 = C:\G09W\l1.exe PID= 3584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\To Study the regioselectivit y of the Diels Alder Reaction\GUESS_TS_TRIAL_1_D_twice.chk -------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g -------------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.28796 -0.73146 -0.64377 C -1.35218 -1.37113 0.12612 C -1.39256 1.3539 0.08785 C -2.30722 0.66565 -0.66496 H -2.8372 -1.27689 -1.38706 H -2.87022 1.17286 -1.42482 H -1.27893 2.414 -0.04142 H -1.20883 -2.43106 0.02867 C -0.95599 0.79611 1.43129 H -0.01358 1.21768 1.74544 H -1.69445 1.13579 2.14978 C -0.92665 -0.76216 1.45122 H 0.03342 -1.13847 1.76884 H -1.6464 -1.11077 2.18415 C 1.44776 -1.13706 -0.20255 O 1.96654 0.01314 0.39328 C 1.42789 1.15168 -0.20774 C 0.38088 0.68304 -1.1451 C 0.39076 -0.68997 -1.13913 H 0.06787 1.31135 -1.94365 H 0.08167 -1.32925 -1.93043 O 1.83771 -2.22764 0.07557 O 1.79803 2.24991 0.06752 The following ModRedundant input section has been read: B 3 18 D B 2 19 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 estimate D2E/DX2 ! ! R2 R(1,4) 1.3974 estimate D2E/DX2 ! ! R3 R(1,5) 1.0731 estimate D2E/DX2 ! ! R4 R(1,19) 2.7245 estimate D2E/DX2 ! ! R5 R(1,21) 2.7619 estimate D2E/DX2 ! ! R6 R(2,8) 1.074 estimate D2E/DX2 ! ! R7 R(2,12) 1.5191 estimate D2E/DX2 ! ! R8 R(2,15) 2.8289 estimate D2E/DX2 ! ! R9 R(2,19) 2.2589 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,21) 2.5074 estimate D2E/DX2 ! ! R11 R(3,4) 1.37 estimate D2E/DX2 ! ! R12 R(3,7) 1.074 estimate D2E/DX2 ! ! R13 R(3,9) 1.5187 estimate D2E/DX2 ! ! R14 R(3,17) 2.8431 estimate D2E/DX2 ! ! R15 R(3,18) 2.2617 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,20) 2.5023 estimate D2E/DX2 ! ! R17 R(4,6) 1.0731 estimate D2E/DX2 ! ! R18 R(4,18) 2.7307 estimate D2E/DX2 ! ! R19 R(4,20) 2.7736 estimate D2E/DX2 ! ! R20 R(7,18) 2.6399 estimate D2E/DX2 ! ! R21 R(8,19) 2.637 estimate D2E/DX2 ! ! R22 R(9,10) 1.0791 estimate D2E/DX2 ! ! R23 R(9,11) 1.0849 estimate D2E/DX2 ! ! R24 R(9,12) 1.5587 estimate D2E/DX2 ! ! R25 R(9,17) 2.9147 estimate D2E/DX2 ! ! R26 R(9,18) 2.9048 estimate D2E/DX2 ! ! R27 R(10,16) 2.6833 estimate D2E/DX2 ! ! R28 R(10,17) 2.4284 estimate D2E/DX2 ! ! R29 R(10,23) 2.6763 estimate D2E/DX2 ! ! R30 R(12,13) 1.079 estimate D2E/DX2 ! ! R31 R(12,14) 1.0848 estimate D2E/DX2 ! ! R32 R(12,15) 2.9178 estimate D2E/DX2 ! ! R33 R(12,19) 2.907 estimate D2E/DX2 ! ! R34 R(13,15) 2.4263 estimate D2E/DX2 ! ! R35 R(13,16) 2.6373 estimate D2E/DX2 ! ! R36 R(13,22) 2.7035 estimate D2E/DX2 ! ! R37 R(15,16) 1.3954 estimate D2E/DX2 ! ! R38 R(15,19) 1.4813 estimate D2E/DX2 ! ! R39 R(15,22) 1.1911 estimate D2E/DX2 ! ! R40 R(16,17) 1.3956 estimate D2E/DX2 ! ! R41 R(17,18) 1.4814 estimate D2E/DX2 ! ! R42 R(17,23) 1.1912 estimate D2E/DX2 ! ! R43 R(18,19) 1.3731 estimate D2E/DX2 ! ! R44 R(18,20) 1.0632 estimate D2E/DX2 ! ! R45 R(19,21) 1.0632 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.9902 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0939 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.3794 estimate D2E/DX2 ! ! A4 A(4,1,19) 89.7464 estimate D2E/DX2 ! ! A5 A(4,1,21) 102.7773 estimate D2E/DX2 ! ! A6 A(5,1,19) 112.6451 estimate D2E/DX2 ! ! A7 A(5,1,21) 90.3689 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.0578 estimate D2E/DX2 ! ! A9 A(1,2,12) 119.6206 estimate D2E/DX2 ! ! A10 A(1,2,15) 124.8926 estimate D2E/DX2 ! ! A11 A(8,2,12) 115.9357 estimate D2E/DX2 ! ! A12 A(8,2,15) 86.5036 estimate D2E/DX2 ! ! A13 A(8,2,21) 82.2843 estimate D2E/DX2 ! ! A14 A(12,2,21) 123.268 estimate D2E/DX2 ! ! A15 A(15,2,21) 48.496 estimate D2E/DX2 ! ! A16 A(4,3,7) 120.024 estimate D2E/DX2 ! ! A17 A(4,3,9) 119.5684 estimate D2E/DX2 ! ! A18 A(4,3,17) 124.7111 estimate D2E/DX2 ! ! A19 A(7,3,9) 116.0138 estimate D2E/DX2 ! ! A20 A(7,3,17) 87.2908 estimate D2E/DX2 ! ! A21 A(7,3,20) 81.7967 estimate D2E/DX2 ! ! A22 A(9,3,20) 122.965 estimate D2E/DX2 ! ! A23 A(17,3,20) 48.3489 estimate D2E/DX2 ! ! A24 A(1,4,3) 118.994 estimate D2E/DX2 ! ! A25 A(1,4,6) 119.3745 estimate D2E/DX2 ! ! A26 A(1,4,18) 89.7401 estimate D2E/DX2 ! ! A27 A(1,4,20) 103.1757 estimate D2E/DX2 ! ! A28 A(3,4,6) 120.1246 estimate D2E/DX2 ! ! A29 A(6,4,18) 112.8877 estimate D2E/DX2 ! ! A30 A(6,4,20) 90.7318 estimate D2E/DX2 ! ! A31 A(3,9,10) 111.4117 estimate D2E/DX2 ! ! A32 A(3,9,11) 105.9724 estimate D2E/DX2 ! ! A33 A(3,9,12) 112.5755 estimate D2E/DX2 ! ! A34 A(10,9,11) 106.2199 estimate D2E/DX2 ! ! A35 A(10,9,12) 111.7401 estimate D2E/DX2 ! ! A36 A(10,9,18) 82.6166 estimate D2E/DX2 ! ! A37 A(11,9,12) 108.5041 estimate D2E/DX2 ! ! A38 A(11,9,17) 152.9914 estimate D2E/DX2 ! ! A39 A(11,9,18) 155.9054 estimate D2E/DX2 ! ! A40 A(12,9,17) 96.5319 estimate D2E/DX2 ! ! A41 A(12,9,18) 87.9234 estimate D2E/DX2 ! ! A42 A(9,10,16) 108.8066 estimate D2E/DX2 ! ! A43 A(9,10,23) 124.0065 estimate D2E/DX2 ! ! A44 A(16,10,23) 50.0365 estimate D2E/DX2 ! ! A45 A(2,12,9) 112.602 estimate D2E/DX2 ! ! A46 A(2,12,13) 111.4815 estimate D2E/DX2 ! ! A47 A(2,12,14) 105.9423 estimate D2E/DX2 ! ! A48 A(9,12,13) 111.6649 estimate D2E/DX2 ! ! A49 A(9,12,14) 108.5077 estimate D2E/DX2 ! ! A50 A(9,12,15) 97.8467 estimate D2E/DX2 ! ! A51 A(9,12,19) 88.4131 estimate D2E/DX2 ! ! A52 A(13,12,14) 106.2249 estimate D2E/DX2 ! ! A53 A(13,12,19) 82.3989 estimate D2E/DX2 ! ! A54 A(14,12,15) 151.8361 estimate D2E/DX2 ! ! A55 A(14,12,19) 155.6042 estimate D2E/DX2 ! ! A56 A(12,13,16) 110.2664 estimate D2E/DX2 ! ! A57 A(12,13,22) 123.365 estimate D2E/DX2 ! ! A58 A(16,13,22) 50.2118 estimate D2E/DX2 ! ! A59 A(2,15,13) 47.8231 estimate D2E/DX2 ! ! A60 A(2,15,16) 112.7413 estimate D2E/DX2 ! ! A61 A(2,15,22) 102.7762 estimate D2E/DX2 ! ! A62 A(12,15,16) 87.3987 estimate D2E/DX2 ! ! A63 A(12,15,22) 104.5788 estimate D2E/DX2 ! ! A64 A(13,15,19) 95.6209 estimate D2E/DX2 ! ! A65 A(16,15,19) 106.6471 estimate D2E/DX2 ! ! A66 A(16,15,22) 122.2283 estimate D2E/DX2 ! ! A67 A(19,15,22) 131.1148 estimate D2E/DX2 ! ! A68 A(10,16,13) 52.5752 estimate D2E/DX2 ! ! A69 A(10,16,15) 108.1102 estimate D2E/DX2 ! ! A70 A(13,16,17) 107.3341 estimate D2E/DX2 ! ! A71 A(15,16,17) 110.1868 estimate D2E/DX2 ! ! A72 A(3,17,10) 47.5912 estimate D2E/DX2 ! ! A73 A(3,17,16) 113.3376 estimate D2E/DX2 ! ! A74 A(3,17,23) 102.6301 estimate D2E/DX2 ! ! A75 A(9,17,16) 88.5091 estimate D2E/DX2 ! ! A76 A(9,17,23) 103.6901 estimate D2E/DX2 ! ! A77 A(10,17,18) 95.6242 estimate D2E/DX2 ! ! A78 A(16,17,18) 106.6911 estimate D2E/DX2 ! ! A79 A(16,17,23) 122.1894 estimate D2E/DX2 ! ! A80 A(18,17,23) 131.1101 estimate D2E/DX2 ! ! A81 A(3,18,19) 107.4502 estimate D2E/DX2 ! ! A82 A(4,18,7) 46.5079 estimate D2E/DX2 ! ! A83 A(4,18,9) 52.5004 estimate D2E/DX2 ! ! A84 A(4,18,17) 125.9092 estimate D2E/DX2 ! ! A85 A(4,18,19) 89.997 estimate D2E/DX2 ! ! A86 A(7,18,9) 46.7103 estimate D2E/DX2 ! ! A87 A(7,18,17) 88.4186 estimate D2E/DX2 ! ! A88 A(7,18,19) 131.1751 estimate D2E/DX2 ! ! A89 A(7,18,20) 75.0143 estimate D2E/DX2 ! ! A90 A(9,18,19) 92.1993 estimate D2E/DX2 ! ! A91 A(9,18,20) 120.5081 estimate D2E/DX2 ! ! A92 A(17,18,19) 107.9691 estimate D2E/DX2 ! ! A93 A(17,18,20) 119.7601 estimate D2E/DX2 ! ! A94 A(19,18,20) 126.6069 estimate D2E/DX2 ! ! A95 A(1,19,8) 46.6082 estimate D2E/DX2 ! ! A96 A(1,19,12) 52.5571 estimate D2E/DX2 ! ! A97 A(1,19,15) 125.5927 estimate D2E/DX2 ! ! A98 A(1,19,18) 90.5125 estimate D2E/DX2 ! ! A99 A(2,19,18) 107.3625 estimate D2E/DX2 ! ! A100 A(8,19,12) 46.6932 estimate D2E/DX2 ! ! A101 A(8,19,15) 87.3385 estimate D2E/DX2 ! ! A102 A(8,19,18) 131.1315 estimate D2E/DX2 ! ! A103 A(8,19,21) 75.8921 estimate D2E/DX2 ! ! A104 A(12,19,18) 91.4583 estimate D2E/DX2 ! ! A105 A(12,19,21) 121.0987 estimate D2E/DX2 ! ! A106 A(15,19,18) 108.0407 estimate D2E/DX2 ! ! A107 A(15,19,21) 119.7714 estimate D2E/DX2 ! ! A108 A(18,19,21) 126.579 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -169.4996 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 34.9535 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -60.9765 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -3.7195 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -159.2664 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 104.8036 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.1983 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 165.8232 estimate D2E/DX2 ! ! D9 D(2,1,4,18) 49.4793 estimate D2E/DX2 ! ! D10 D(2,1,4,20) 67.3802 estimate D2E/DX2 ! ! D11 D(5,1,4,3) -166.0815 estimate D2E/DX2 ! ! D12 D(5,1,4,6) -0.06 estimate D2E/DX2 ! ! D13 D(5,1,4,18) -116.4039 estimate D2E/DX2 ! ! D14 D(5,1,4,20) -98.503 estimate D2E/DX2 ! ! D15 D(19,1,4,3) -50.0184 estimate D2E/DX2 ! ! D16 D(19,1,4,6) 116.003 estimate D2E/DX2 ! ! D17 D(19,1,4,18) -0.3408 estimate D2E/DX2 ! ! D18 D(19,1,4,20) 17.5601 estimate D2E/DX2 ! ! D19 D(21,1,4,3) -68.3082 estimate D2E/DX2 ! ! D20 D(21,1,4,6) 97.7132 estimate D2E/DX2 ! ! D21 D(21,1,4,18) -18.6307 estimate D2E/DX2 ! ! D22 D(21,1,4,20) -0.7297 estimate D2E/DX2 ! ! D23 D(4,1,19,8) 154.4167 estimate D2E/DX2 ! ! D24 D(4,1,19,12) 92.1222 estimate D2E/DX2 ! ! D25 D(4,1,19,15) 113.462 estimate D2E/DX2 ! ! D26 D(4,1,19,18) 0.6779 estimate D2E/DX2 ! ! D27 D(5,1,19,8) -83.5961 estimate D2E/DX2 ! ! D28 D(5,1,19,12) -145.8907 estimate D2E/DX2 ! ! D29 D(5,1,19,15) -124.5508 estimate D2E/DX2 ! ! D30 D(5,1,19,18) 122.665 estimate D2E/DX2 ! ! D31 D(1,2,12,9) -32.5221 estimate D2E/DX2 ! ! D32 D(1,2,12,13) -158.933 estimate D2E/DX2 ! ! D33 D(1,2,12,14) 85.9358 estimate D2E/DX2 ! ! D34 D(8,2,12,9) 170.9564 estimate D2E/DX2 ! ! D35 D(8,2,12,13) 44.5456 estimate D2E/DX2 ! ! D36 D(8,2,12,14) -70.5856 estimate D2E/DX2 ! ! D37 D(21,2,12,9) 72.8784 estimate D2E/DX2 ! ! D38 D(21,2,12,13) -53.5324 estimate D2E/DX2 ! ! D39 D(21,2,12,14) -168.6637 estimate D2E/DX2 ! ! D40 D(1,2,15,13) 136.7544 estimate D2E/DX2 ! ! D41 D(1,2,15,16) 81.4766 estimate D2E/DX2 ! ! D42 D(1,2,15,22) -145.0533 estimate D2E/DX2 ! ! D43 D(8,2,15,13) -98.5526 estimate D2E/DX2 ! ! D44 D(8,2,15,16) -153.8304 estimate D2E/DX2 ! ! D45 D(8,2,15,22) -20.3603 estimate D2E/DX2 ! ! D46 D(21,2,15,13) 178.6595 estimate D2E/DX2 ! ! D47 D(21,2,15,16) 123.3817 estimate D2E/DX2 ! ! D48 D(21,2,15,22) -103.1483 estimate D2E/DX2 ! ! D49 D(19,2,21,1) -109.6578 estimate D2E/DX2 ! ! D50 D(7,3,4,1) 169.5321 estimate D2E/DX2 ! ! D51 D(7,3,4,6) 3.6178 estimate D2E/DX2 ! ! D52 D(9,3,4,1) -34.9231 estimate D2E/DX2 ! ! D53 D(9,3,4,6) 159.1626 estimate D2E/DX2 ! ! D54 D(17,3,4,1) 60.0253 estimate D2E/DX2 ! ! D55 D(17,3,4,6) -105.889 estimate D2E/DX2 ! ! D56 D(4,3,9,10) 159.6274 estimate D2E/DX2 ! ! D57 D(4,3,9,11) -85.2651 estimate D2E/DX2 ! ! D58 D(4,3,9,12) 33.1928 estimate D2E/DX2 ! ! D59 D(7,3,9,10) -43.8782 estimate D2E/DX2 ! ! D60 D(7,3,9,11) 71.2294 estimate D2E/DX2 ! ! D61 D(7,3,9,12) -170.3128 estimate D2E/DX2 ! ! D62 D(20,3,9,10) 53.4336 estimate D2E/DX2 ! ! D63 D(20,3,9,11) 168.5411 estimate D2E/DX2 ! ! D64 D(20,3,9,12) -73.001 estimate D2E/DX2 ! ! D65 D(4,3,17,10) -136.9249 estimate D2E/DX2 ! ! D66 D(4,3,17,16) -79.2256 estimate D2E/DX2 ! ! D67 D(4,3,17,23) 147.0452 estimate D2E/DX2 ! ! D68 D(7,3,17,10) 97.864 estimate D2E/DX2 ! ! D69 D(7,3,17,16) 155.5633 estimate D2E/DX2 ! ! D70 D(7,3,17,23) 21.834 estimate D2E/DX2 ! ! D71 D(20,3,17,10) 179.29 estimate D2E/DX2 ! ! D72 D(20,3,17,16) -123.0106 estimate D2E/DX2 ! ! D73 D(20,3,17,23) 103.2601 estimate D2E/DX2 ! ! D74 D(1,4,18,7) -154.4923 estimate D2E/DX2 ! ! D75 D(1,4,18,9) -92.0986 estimate D2E/DX2 ! ! D76 D(1,4,18,17) -111.7104 estimate D2E/DX2 ! ! D77 D(1,4,18,19) 0.6763 estimate D2E/DX2 ! ! D78 D(6,4,18,7) 83.4667 estimate D2E/DX2 ! ! D79 D(6,4,18,9) 145.8604 estimate D2E/DX2 ! ! D80 D(6,4,18,17) 126.2486 estimate D2E/DX2 ! ! D81 D(6,4,18,19) -121.3647 estimate D2E/DX2 ! ! D82 D(18,4,20,3) -61.8447 estimate D2E/DX2 ! ! D83 D(3,9,10,16) -77.7862 estimate D2E/DX2 ! ! D84 D(3,9,10,23) -23.8543 estimate D2E/DX2 ! ! D85 D(11,9,10,16) 167.2592 estimate D2E/DX2 ! ! D86 D(11,9,10,23) -138.8089 estimate D2E/DX2 ! ! D87 D(12,9,10,16) 49.1055 estimate D2E/DX2 ! ! D88 D(12,9,10,23) 103.0374 estimate D2E/DX2 ! ! D89 D(18,9,10,16) -35.6729 estimate D2E/DX2 ! ! D90 D(18,9,10,23) 18.259 estimate D2E/DX2 ! ! D91 D(3,9,12,2) -0.4673 estimate D2E/DX2 ! ! D92 D(3,9,12,13) 125.8451 estimate D2E/DX2 ! ! D93 D(3,9,12,14) -117.4102 estimate D2E/DX2 ! ! D94 D(3,9,12,15) 72.6573 estimate D2E/DX2 ! ! D95 D(3,9,12,19) 44.6684 estimate D2E/DX2 ! ! D96 D(10,9,12,2) -126.7254 estimate D2E/DX2 ! ! D97 D(10,9,12,13) -0.4131 estimate D2E/DX2 ! ! D98 D(10,9,12,14) 116.3317 estimate D2E/DX2 ! ! D99 D(10,9,12,15) -53.6009 estimate D2E/DX2 ! ! D100 D(10,9,12,19) -81.5897 estimate D2E/DX2 ! ! D101 D(11,9,12,2) 116.4948 estimate D2E/DX2 ! ! D102 D(11,9,12,13) -117.1928 estimate D2E/DX2 ! ! D103 D(11,9,12,14) -0.448 estimate D2E/DX2 ! ! D104 D(11,9,12,15) -170.3806 estimate D2E/DX2 ! ! D105 D(11,9,12,19) 161.6305 estimate D2E/DX2 ! ! D106 D(17,9,12,2) -73.7784 estimate D2E/DX2 ! ! D107 D(17,9,12,13) 52.534 estimate D2E/DX2 ! ! D108 D(17,9,12,14) 169.2788 estimate D2E/DX2 ! ! D109 D(17,9,12,15) -0.6538 estimate D2E/DX2 ! ! D110 D(17,9,12,19) -28.6426 estimate D2E/DX2 ! ! D111 D(18,9,12,2) -45.5203 estimate D2E/DX2 ! ! D112 D(18,9,12,13) 80.792 estimate D2E/DX2 ! ! D113 D(18,9,12,14) -162.4632 estimate D2E/DX2 ! ! D114 D(18,9,12,15) 27.6043 estimate D2E/DX2 ! ! D115 D(18,9,12,19) -0.3846 estimate D2E/DX2 ! ! D116 D(11,9,17,16) 124.3469 estimate D2E/DX2 ! ! D117 D(11,9,17,23) 1.5173 estimate D2E/DX2 ! ! D118 D(12,9,17,16) -33.7886 estimate D2E/DX2 ! ! D119 D(12,9,17,23) -156.6182 estimate D2E/DX2 ! ! D120 D(10,9,18,4) -158.6409 estimate D2E/DX2 ! ! D121 D(10,9,18,7) -96.6102 estimate D2E/DX2 ! ! D122 D(10,9,18,19) 113.0515 estimate D2E/DX2 ! ! D123 D(10,9,18,20) -111.282 estimate D2E/DX2 ! ! D124 D(11,9,18,4) -45.052 estimate D2E/DX2 ! ! D125 D(11,9,18,7) 16.9788 estimate D2E/DX2 ! ! D126 D(11,9,18,19) -133.3596 estimate D2E/DX2 ! ! D127 D(11,9,18,20) 2.3069 estimate D2E/DX2 ! ! D128 D(12,9,18,4) 89.1221 estimate D2E/DX2 ! ! D129 D(12,9,18,7) 151.1529 estimate D2E/DX2 ! ! D130 D(12,9,18,19) 0.8146 estimate D2E/DX2 ! ! D131 D(12,9,18,20) 136.481 estimate D2E/DX2 ! ! D132 D(9,10,16,13) -51.9876 estimate D2E/DX2 ! ! D133 D(9,10,16,15) -14.4638 estimate D2E/DX2 ! ! D134 D(23,10,16,13) -171.031 estimate D2E/DX2 ! ! D135 D(23,10,16,15) -133.5071 estimate D2E/DX2 ! ! D136 D(2,12,13,16) 76.6575 estimate D2E/DX2 ! ! D137 D(2,12,13,22) 21.6633 estimate D2E/DX2 ! ! D138 D(9,12,13,16) -50.2654 estimate D2E/DX2 ! ! D139 D(9,12,13,22) -105.2596 estimate D2E/DX2 ! ! D140 D(14,12,13,16) -168.3856 estimate D2E/DX2 ! ! D141 D(14,12,13,22) 136.6201 estimate D2E/DX2 ! ! D142 D(19,12,13,16) 34.9695 estimate D2E/DX2 ! ! D143 D(19,12,13,22) -20.0248 estimate D2E/DX2 ! ! D144 D(9,12,15,16) 35.5242 estimate D2E/DX2 ! ! D145 D(9,12,15,22) 158.1934 estimate D2E/DX2 ! ! D146 D(14,12,15,16) -123.9149 estimate D2E/DX2 ! ! D147 D(14,12,15,22) -1.2457 estimate D2E/DX2 ! ! D148 D(9,12,19,1) -88.7154 estimate D2E/DX2 ! ! D149 D(9,12,19,8) -150.8577 estimate D2E/DX2 ! ! D150 D(9,12,19,18) 0.8134 estimate D2E/DX2 ! ! D151 D(9,12,19,21) -134.5466 estimate D2E/DX2 ! ! D152 D(13,12,19,1) 159.1806 estimate D2E/DX2 ! ! D153 D(13,12,19,8) 97.0383 estimate D2E/DX2 ! ! D154 D(13,12,19,18) -111.2907 estimate D2E/DX2 ! ! D155 D(13,12,19,21) 113.3493 estimate D2E/DX2 ! ! D156 D(14,12,19,1) 46.3363 estimate D2E/DX2 ! ! D157 D(14,12,19,8) -15.8059 estimate D2E/DX2 ! ! D158 D(14,12,19,18) 135.8651 estimate D2E/DX2 ! ! D159 D(14,12,19,21) 0.5051 estimate D2E/DX2 ! ! D160 D(12,13,16,10) 52.4219 estimate D2E/DX2 ! ! D161 D(12,13,16,17) 16.6535 estimate D2E/DX2 ! ! D162 D(22,13,16,10) 169.5151 estimate D2E/DX2 ! ! D163 D(22,13,16,17) 133.7466 estimate D2E/DX2 ! ! D164 D(2,15,16,10) 5.8777 estimate D2E/DX2 ! ! D165 D(2,15,16,17) -62.6349 estimate D2E/DX2 ! ! D166 D(12,15,16,10) -11.714 estimate D2E/DX2 ! ! D167 D(12,15,16,17) -80.2265 estimate D2E/DX2 ! ! D168 D(19,15,16,10) 61.6447 estimate D2E/DX2 ! ! D169 D(19,15,16,17) -6.8679 estimate D2E/DX2 ! ! D170 D(22,15,16,10) -117.332 estimate D2E/DX2 ! ! D171 D(22,15,16,17) 174.1555 estimate D2E/DX2 ! ! D172 D(13,15,19,1) -16.0052 estimate D2E/DX2 ! ! D173 D(13,15,19,8) -44.4832 estimate D2E/DX2 ! ! D174 D(13,15,19,18) 88.1582 estimate D2E/DX2 ! ! D175 D(13,15,19,21) -116.562 estimate D2E/DX2 ! ! D176 D(16,15,19,1) -99.883 estimate D2E/DX2 ! ! D177 D(16,15,19,8) -128.361 estimate D2E/DX2 ! ! D178 D(16,15,19,18) 4.2804 estimate D2E/DX2 ! ! D179 D(16,15,19,21) 159.5602 estimate D2E/DX2 ! ! D180 D(22,15,19,1) 78.968 estimate D2E/DX2 ! ! D181 D(22,15,19,8) 50.49 estimate D2E/DX2 ! ! D182 D(22,15,19,18) -176.8687 estimate D2E/DX2 ! ! D183 D(22,15,19,21) -21.5889 estimate D2E/DX2 ! ! D184 D(13,16,17,3) -7.8102 estimate D2E/DX2 ! ! D185 D(13,16,17,9) 10.4912 estimate D2E/DX2 ! ! D186 D(13,16,17,18) -63.2371 estimate D2E/DX2 ! ! D187 D(13,16,17,23) 115.7612 estimate D2E/DX2 ! ! D188 D(15,16,17,3) 62.1567 estimate D2E/DX2 ! ! D189 D(15,16,17,9) 80.4581 estimate D2E/DX2 ! ! D190 D(15,16,17,18) 6.7298 estimate D2E/DX2 ! ! D191 D(15,16,17,23) -174.2719 estimate D2E/DX2 ! ! D192 D(10,17,18,4) 13.7171 estimate D2E/DX2 ! ! D193 D(10,17,18,7) 43.2506 estimate D2E/DX2 ! ! D194 D(10,17,18,19) -89.8618 estimate D2E/DX2 ! ! D195 D(10,17,18,20) 114.9645 estimate D2E/DX2 ! ! D196 D(16,17,18,4) 99.6896 estimate D2E/DX2 ! ! D197 D(16,17,18,7) 129.2232 estimate D2E/DX2 ! ! D198 D(16,17,18,19) -3.8892 estimate D2E/DX2 ! ! D199 D(16,17,18,20) -159.0629 estimate D2E/DX2 ! ! D200 D(23,17,18,4) -79.1853 estimate D2E/DX2 ! ! D201 D(23,17,18,7) -49.6517 estimate D2E/DX2 ! ! D202 D(23,17,18,19) 177.2358 estimate D2E/DX2 ! ! D203 D(23,17,18,20) 22.0622 estimate D2E/DX2 ! ! D204 D(3,18,19,1) 24.4727 estimate D2E/DX2 ! ! D205 D(3,18,19,2) -0.8916 estimate D2E/DX2 ! ! D206 D(3,18,19,8) -0.797 estimate D2E/DX2 ! ! D207 D(3,18,19,12) -28.0849 estimate D2E/DX2 ! ! D208 D(3,18,19,15) -103.4829 estimate D2E/DX2 ! ! D209 D(3,18,19,21) 103.3907 estimate D2E/DX2 ! ! D210 D(4,18,19,1) -0.3469 estimate D2E/DX2 ! ! D211 D(4,18,19,2) -25.7112 estimate D2E/DX2 ! ! D212 D(4,18,19,8) -25.6166 estimate D2E/DX2 ! ! D213 D(4,18,19,12) -52.9044 estimate D2E/DX2 ! ! D214 D(4,18,19,15) -128.3025 estimate D2E/DX2 ! ! D215 D(4,18,19,21) 78.5712 estimate D2E/DX2 ! ! D216 D(7,18,19,1) 23.529 estimate D2E/DX2 ! ! D217 D(7,18,19,2) -1.8353 estimate D2E/DX2 ! ! D218 D(7,18,19,8) -1.7407 estimate D2E/DX2 ! ! D219 D(7,18,19,12) -29.0286 estimate D2E/DX2 ! ! D220 D(7,18,19,15) -104.4266 estimate D2E/DX2 ! ! D221 D(7,18,19,21) 102.447 estimate D2E/DX2 ! ! D222 D(9,18,19,1) 52.121 estimate D2E/DX2 ! ! D223 D(9,18,19,2) 26.7567 estimate D2E/DX2 ! ! D224 D(9,18,19,8) 26.8513 estimate D2E/DX2 ! ! D225 D(9,18,19,12) -0.4366 estimate D2E/DX2 ! ! D226 D(9,18,19,15) -75.8346 estimate D2E/DX2 ! ! D227 D(9,18,19,21) 131.039 estimate D2E/DX2 ! ! D228 D(17,18,19,1) 127.7185 estimate D2E/DX2 ! ! D229 D(17,18,19,2) 102.3542 estimate D2E/DX2 ! ! D230 D(17,18,19,8) 102.4488 estimate D2E/DX2 ! ! D231 D(17,18,19,12) 75.1609 estimate D2E/DX2 ! ! D232 D(17,18,19,15) -0.2371 estimate D2E/DX2 ! ! D233 D(17,18,19,21) -153.3634 estimate D2E/DX2 ! ! D234 D(20,18,19,1) -79.2858 estimate D2E/DX2 ! ! D235 D(20,18,19,2) -104.6501 estimate D2E/DX2 ! ! D236 D(20,18,19,8) -104.5555 estimate D2E/DX2 ! ! D237 D(20,18,19,12) -131.8434 estimate D2E/DX2 ! ! D238 D(20,18,19,15) 152.7586 estimate D2E/DX2 ! ! D239 D(20,18,19,21) -0.3677 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.287958 -0.731459 -0.643767 2 6 0 -1.352176 -1.371125 0.126121 3 6 0 -1.392558 1.353900 0.087852 4 6 0 -2.307222 0.665645 -0.664956 5 1 0 -2.837204 -1.276893 -1.387057 6 1 0 -2.870217 1.172861 -1.424824 7 1 0 -1.278927 2.414004 -0.041421 8 1 0 -1.208832 -2.431062 0.028673 9 6 0 -0.955987 0.796109 1.431291 10 1 0 -0.013580 1.217684 1.745442 11 1 0 -1.694445 1.135793 2.149780 12 6 0 -0.926651 -0.762162 1.451224 13 1 0 0.033415 -1.138465 1.768841 14 1 0 -1.646400 -1.110769 2.184146 15 6 0 1.447762 -1.137063 -0.202548 16 8 0 1.966541 0.013135 0.393283 17 6 0 1.427889 1.151678 -0.207735 18 6 0 0.380884 0.683037 -1.145103 19 6 0 0.390762 -0.689973 -1.139128 20 1 0 0.067874 1.311353 -1.943651 21 1 0 0.081665 -1.329252 -1.930430 22 8 0 1.837707 -2.227642 0.075572 23 8 0 1.798025 2.249910 0.067519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370251 0.000000 3 C 2.384477 2.725593 0.000000 4 C 1.397397 2.384606 1.370046 0.000000 5 H 1.073149 2.122238 3.344164 2.139104 0.000000 6 H 2.139044 3.343911 2.122367 1.073141 2.450268 7 H 3.357812 3.789543 1.073985 2.122015 4.226309 8 H 2.122578 1.074016 3.789881 3.358151 2.447038 9 C 2.900599 2.560730 1.518734 2.497420 3.972329 10 H 3.831484 3.334062 2.160495 3.372767 4.899828 11 H 3.412154 3.239905 2.095293 2.918779 4.431272 12 C 2.498617 1.519146 2.559994 2.902211 3.459913 13 H 3.372700 2.161602 3.327312 3.828415 4.268408 14 H 2.924477 2.095190 3.245532 3.421946 3.768170 15 C 3.783489 2.828862 3.789017 4.190881 4.447870 16 O 4.441920 3.605750 3.629667 4.450920 5.282968 17 C 4.188538 3.768920 2.843095 3.794250 5.047750 18 C 3.061838 2.973061 2.261710 2.730706 3.775706 19 C 2.724453 2.258906 2.977100 3.056412 3.290244 20 H 3.378272 3.673716 2.502334 2.773640 3.930432 21 H 2.761878 2.507400 3.666892 3.359735 2.969477 22 O 4.447148 3.303261 4.823091 5.108809 4.989790 23 O 5.107812 4.799906 3.314071 4.460882 6.003289 6 7 8 9 10 6 H 0.000000 7 H 2.446721 0.000000 8 H 4.226241 4.846080 0.000000 9 C 3.458845 2.211505 3.527875 0.000000 10 H 4.267666 2.495028 4.205861 1.079142 0.000000 11 H 3.763191 2.570572 4.178202 1.084865 1.730752 12 C 3.974093 3.527055 2.210996 1.558675 2.200012 13 H 4.896203 4.197538 2.498433 2.198962 2.356734 14 H 4.442675 4.184759 2.565288 2.163249 2.877543 15 C 5.047242 4.480053 2.964016 3.490644 3.387480 16 O 5.295725 4.060320 4.023684 3.198700 2.683310 17 C 4.467155 2.991317 4.454684 2.914738 2.428392 18 C 3.299671 2.639949 3.688165 2.904792 2.965923 19 C 3.766398 3.691544 2.637016 3.260249 3.481866 20 H 2.986761 2.578409 4.418791 3.564267 3.691181 21 H 3.902539 4.408121 2.591805 4.110359 4.473029 22 O 5.998263 5.592135 3.053683 4.334255 4.252764 23 O 5.017928 3.083250 5.563650 3.399705 2.676346 11 12 13 14 15 11 H 0.000000 12 C 2.163266 0.000000 13 H 2.881469 1.078986 0.000000 14 H 2.247338 1.084777 1.730614 0.000000 15 C 4.535723 2.917765 2.426263 3.907792 0.000000 16 O 4.212892 3.176615 2.637294 4.186131 1.395386 17 C 3.912429 3.458148 3.331091 4.504555 2.288833 18 C 3.920234 3.246408 3.453936 4.290865 2.310715 19 C 4.300980 2.907011 2.963971 3.920618 1.481324 20 H 4.460131 4.100454 4.448077 5.083711 3.306096 21 H 5.087153 3.574056 3.704502 4.468073 2.211048 22 O 5.300107 3.417854 2.703504 4.222853 1.191121 23 O 4.215971 4.290813 4.182037 5.257218 3.415729 16 17 18 19 20 16 O 0.000000 17 C 1.395582 0.000000 18 C 2.308616 1.481385 0.000000 19 C 2.307753 2.309719 1.373059 0.000000 20 H 3.278958 2.211005 1.063219 2.181013 0.000000 21 H 3.279391 3.306813 2.180729 1.063192 2.640674 22 O 2.266852 3.415848 3.476267 2.435892 4.442303 23 O 2.266646 1.191167 2.435946 3.475528 2.814092 21 22 23 21 H 0.000000 22 O 2.813331 0.000000 23 O 4.443883 4.477735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287958 -0.731459 -0.643767 2 6 0 -1.352176 -1.371125 0.126121 3 6 0 -1.392558 1.353900 0.087852 4 6 0 -2.307222 0.665645 -0.664956 5 1 0 -2.837204 -1.276893 -1.387057 6 1 0 -2.870217 1.172861 -1.424824 7 1 0 -1.278927 2.414004 -0.041421 8 1 0 -1.208832 -2.431062 0.028673 9 6 0 -0.955987 0.796109 1.431291 10 1 0 -0.013580 1.217684 1.745442 11 1 0 -1.694445 1.135793 2.149780 12 6 0 -0.926651 -0.762162 1.451224 13 1 0 0.033415 -1.138465 1.768841 14 1 0 -1.646400 -1.110769 2.184146 15 6 0 1.447762 -1.137063 -0.202548 16 8 0 1.966541 0.013135 0.393283 17 6 0 1.427889 1.151678 -0.207735 18 6 0 0.380884 0.683037 -1.145103 19 6 0 0.390762 -0.689973 -1.139128 20 1 0 0.067874 1.311353 -1.943651 21 1 0 0.081665 -1.329252 -1.930430 22 8 0 1.837707 -2.227642 0.075572 23 8 0 1.798025 2.249910 0.067519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024876 0.9008147 0.6865703 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3023877545 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603586292 A.U. after 16 cycles Convg = 0.8339D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52370 -20.47529 -20.47478 -11.35480 -11.35387 Alpha occ. eigenvalues -- -11.22305 -11.22229 -11.22173 -11.22129 -11.19554 Alpha occ. eigenvalues -- -11.19505 -11.19405 -11.19369 -1.50657 -1.44275 Alpha occ. eigenvalues -- -1.39047 -1.17843 -1.11763 -1.04653 -1.04309 Alpha occ. eigenvalues -- -0.94133 -0.87693 -0.84849 -0.83770 -0.79476 Alpha occ. eigenvalues -- -0.73203 -0.70679 -0.69606 -0.69209 -0.65792 Alpha occ. eigenvalues -- -0.63643 -0.63093 -0.61809 -0.61489 -0.60929 Alpha occ. eigenvalues -- -0.57844 -0.57405 -0.57255 -0.51846 -0.51756 Alpha occ. eigenvalues -- -0.49793 -0.48475 -0.47218 -0.46043 -0.44074 Alpha occ. eigenvalues -- -0.35527 -0.32319 Alpha virt. eigenvalues -- 0.05814 0.09582 0.21749 0.22497 0.23861 Alpha virt. eigenvalues -- 0.27479 0.28354 0.28735 0.30195 0.30699 Alpha virt. eigenvalues -- 0.33301 0.33923 0.35533 0.36077 0.38313 Alpha virt. eigenvalues -- 0.38930 0.40572 0.41114 0.42106 0.44824 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56531 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67560 0.68337 0.72603 0.83606 0.88137 Alpha virt. eigenvalues -- 0.89041 0.90471 0.93511 0.94386 0.98037 Alpha virt. eigenvalues -- 0.98420 1.00147 1.01705 1.03198 1.03621 Alpha virt. eigenvalues -- 1.07200 1.07855 1.07993 1.10527 1.11767 Alpha virt. eigenvalues -- 1.13187 1.16328 1.18563 1.21665 1.23283 Alpha virt. eigenvalues -- 1.26228 1.26634 1.29436 1.29756 1.30168 Alpha virt. eigenvalues -- 1.32033 1.33756 1.34165 1.35398 1.38443 Alpha virt. eigenvalues -- 1.40046 1.42163 1.43181 1.50897 1.54292 Alpha virt. eigenvalues -- 1.60813 1.64324 1.70214 1.76915 1.77305 Alpha virt. eigenvalues -- 1.82448 1.88872 1.90567 1.93124 1.93696 Alpha virt. eigenvalues -- 1.96303 1.96597 2.00688 2.02870 2.09147 Alpha virt. eigenvalues -- 2.14251 2.16492 2.32371 2.43110 2.51559 Alpha virt. eigenvalues -- 2.64015 3.29775 3.57314 3.74253 3.96343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267122 0.441265 -0.103410 0.421983 0.404807 -0.034972 2 C 0.441265 5.467671 -0.041895 -0.103408 -0.036875 0.002525 3 C -0.103410 -0.041895 5.464656 0.441643 0.002526 -0.036796 4 C 0.421983 -0.103408 0.441643 5.267591 -0.034926 0.404826 5 H 0.404807 -0.036875 0.002526 -0.034926 0.422298 -0.001634 6 H -0.034972 0.002525 -0.036796 0.404826 -0.001634 0.422342 7 H 0.003163 0.000024 0.397429 -0.036560 -0.000032 -0.002023 8 H -0.036254 0.396853 0.000029 0.003160 -0.002018 -0.000032 9 C 0.009959 -0.063594 0.264073 -0.105814 -0.000001 0.001917 10 H -0.000269 0.002903 -0.042738 0.003862 0.000001 -0.000026 11 H 0.000193 0.003722 -0.053760 -0.002032 -0.000006 -0.000025 12 C -0.105433 0.263926 -0.063675 0.009951 0.001918 -0.000001 13 H 0.003816 -0.042692 0.002886 -0.000262 -0.000026 0.000001 14 H -0.001934 -0.053541 0.003735 0.000147 -0.000026 -0.000006 15 C -0.000004 -0.006120 0.001178 0.000287 -0.000020 0.000002 16 O -0.000013 -0.000495 -0.000395 -0.000014 0.000000 0.000000 17 C 0.000284 0.001224 -0.005263 0.000063 0.000002 -0.000019 18 C -0.030364 -0.019790 0.045877 -0.026586 -0.000006 0.000894 19 C -0.027067 0.046410 -0.019473 -0.030757 0.000886 -0.000005 20 H -0.000012 0.000603 -0.009613 -0.005076 0.000000 0.000132 21 H -0.005133 -0.009625 0.000608 -0.000012 0.000141 0.000001 22 O 0.000031 -0.000292 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000191 0.000030 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003163 -0.036254 0.009959 -0.000269 0.000193 -0.105433 2 C 0.000024 0.396853 -0.063594 0.002903 0.003722 0.263926 3 C 0.397429 0.000029 0.264073 -0.042738 -0.053760 -0.063675 4 C -0.036560 0.003160 -0.105814 0.003862 -0.002032 0.009951 5 H -0.000032 -0.002018 -0.000001 0.000001 -0.000006 0.001918 6 H -0.002023 -0.000032 0.001917 -0.000026 -0.000025 -0.000001 7 H 0.415446 0.000001 -0.032996 -0.000626 -0.000839 0.002203 8 H 0.000001 0.414907 0.002204 -0.000038 -0.000021 -0.033067 9 C -0.032996 0.002204 5.495001 0.379938 0.397079 0.219282 10 H -0.000626 -0.000038 0.379938 0.457552 -0.025281 -0.032723 11 H -0.000839 -0.000021 0.397079 -0.025281 0.472374 -0.043489 12 C 0.002203 -0.033067 0.219282 -0.032723 -0.043489 5.494734 13 H -0.000039 -0.000577 -0.032923 -0.004035 0.001891 0.380170 14 H -0.000021 -0.000903 -0.043432 0.001829 -0.006062 0.396592 15 C -0.000021 0.000799 0.002140 -0.000154 0.000004 -0.017717 16 O 0.000021 0.000023 0.000832 0.000297 0.000023 0.000860 17 C 0.000721 -0.000022 -0.018393 0.003080 0.000042 0.002094 18 C -0.009740 0.000456 -0.015564 -0.004758 0.001205 -0.002755 19 C 0.000434 -0.010025 -0.002500 0.000527 -0.000020 -0.015710 20 H 0.000216 -0.000007 0.000196 0.000036 0.000001 0.000015 21 H -0.000007 0.000216 0.000010 -0.000008 0.000001 0.000216 22 O 0.000000 0.001490 0.000035 -0.000007 0.000000 -0.002605 23 O 0.001302 0.000000 -0.002862 0.003336 -0.000019 0.000034 13 14 15 16 17 18 1 C 0.003816 -0.001934 -0.000004 -0.000013 0.000284 -0.030364 2 C -0.042692 -0.053541 -0.006120 -0.000495 0.001224 -0.019790 3 C 0.002886 0.003735 0.001178 -0.000395 -0.005263 0.045877 4 C -0.000262 0.000147 0.000287 -0.000014 0.000063 -0.026586 5 H -0.000026 -0.000026 -0.000020 0.000000 0.000002 -0.000006 6 H 0.000001 -0.000006 0.000002 0.000000 -0.000019 0.000894 7 H -0.000039 -0.000021 -0.000021 0.000021 0.000721 -0.009740 8 H -0.000577 -0.000903 0.000799 0.000023 -0.000022 0.000456 9 C -0.032923 -0.043432 0.002140 0.000832 -0.018393 -0.015564 10 H -0.004035 0.001829 -0.000154 0.000297 0.003080 -0.004758 11 H 0.001891 -0.006062 0.000004 0.000023 0.000042 0.001205 12 C 0.380170 0.396592 -0.017717 0.000860 0.002094 -0.002755 13 H 0.457224 -0.025129 0.002545 0.000918 -0.000217 0.000617 14 H -0.025129 0.472332 0.000026 0.000030 0.000004 -0.000018 15 C 0.002545 0.000026 4.407137 0.184269 -0.082168 -0.075125 16 O 0.000918 0.000030 0.184269 8.640069 0.185883 -0.104629 17 C -0.000217 0.000004 -0.082168 0.185883 4.406096 0.145591 18 C 0.000617 -0.000018 -0.075125 -0.104629 0.145591 5.966477 19 C -0.004755 0.001205 0.144412 -0.104092 -0.076029 0.186863 20 H -0.000008 0.000001 0.002248 0.001390 -0.025831 0.395263 21 H 0.000033 0.000002 -0.025772 0.001396 0.002266 -0.024544 22 O 0.002655 -0.000021 0.566028 -0.045033 -0.001288 0.003674 23 O -0.000011 0.000000 -0.001260 -0.045062 0.564748 -0.082021 19 20 21 22 23 1 C -0.027067 -0.000012 -0.005133 0.000031 0.000002 2 C 0.046410 0.000603 -0.009625 -0.000292 0.000001 3 C -0.019473 -0.009613 0.000608 0.000001 -0.000191 4 C -0.030757 -0.005076 -0.000012 0.000002 0.000030 5 H 0.000886 0.000000 0.000141 0.000000 0.000000 6 H -0.000005 0.000132 0.000001 0.000000 0.000000 7 H 0.000434 0.000216 -0.000007 0.000000 0.001302 8 H -0.010025 -0.000007 0.000216 0.001490 0.000000 9 C -0.002500 0.000196 0.000010 0.000035 -0.002862 10 H 0.000527 0.000036 -0.000008 -0.000007 0.003336 11 H -0.000020 0.000001 0.000001 0.000000 -0.000019 12 C -0.015710 0.000015 0.000216 -0.002605 0.000034 13 H -0.004755 -0.000008 0.000033 0.002655 -0.000011 14 H 0.001205 0.000001 0.000002 -0.000021 0.000000 15 C 0.144412 0.002248 -0.025772 0.566028 -0.001260 16 O -0.104092 0.001390 0.001396 -0.045033 -0.045062 17 C -0.076029 -0.025831 0.002266 -0.001288 0.564748 18 C 0.186863 0.395263 -0.024544 0.003674 -0.082021 19 C 5.968623 -0.024635 0.395162 -0.082199 0.003654 20 H -0.024635 0.378243 -0.000123 -0.000003 -0.000917 21 H 0.395162 -0.000123 0.378356 -0.000917 -0.000003 22 O -0.082199 -0.000003 -0.000917 8.141380 -0.000001 23 O 0.003654 -0.000917 -0.000003 -0.000001 8.142728 Mulliken atomic charges: 1 1 C -0.207760 2 C -0.248801 3 C -0.247433 4 C -0.208100 5 H 0.242993 6 H 0.242900 7 H 0.261942 8 H 0.262824 9 C -0.454586 10 H 0.257298 11 H 0.255019 12 C -0.454820 13 H 0.257919 14 H 0.255191 15 C 0.897285 16 O -0.716276 17 C 0.897133 18 C -0.351018 19 C -0.350908 20 H 0.287879 21 H 0.287737 22 O -0.582930 23 O -0.583488 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035233 2 C 0.014023 3 C 0.014509 4 C 0.034800 9 C 0.057731 12 C 0.058290 15 C 0.897285 16 O -0.716276 17 C 0.897133 18 C -0.063139 19 C -0.063171 22 O -0.582930 23 O -0.583488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.5140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5203 Y= -0.0483 Z= -2.2021 Tot= 5.9435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9964 YY= -84.6322 ZZ= -70.1168 XY= 0.0122 XZ= -2.0804 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7479 YY= -4.3838 ZZ= 10.1317 XY= 0.0122 XZ= -2.0804 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4546 YYY= -0.6757 ZZZ= 1.7013 XYY= -30.7626 XXY= 0.5398 XXZ= -14.3873 XZZ= -0.5306 YZZ= 0.0490 YYZ= -5.9325 XYZ= -0.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5065 YYYY= -857.4433 ZZZZ= -408.7342 XXXY= 0.9753 XXXZ= 12.9735 YYYX= -0.3679 YYYZ= 0.0816 ZZZX= 7.5900 ZZZY= -0.1763 XXYY= -375.4297 XXZZ= -245.9749 YYZZ= -186.0601 XXYZ= 0.4294 YYXZ= 0.9985 ZZXY= -0.0781 N-N= 8.243023877545D+02 E-N=-3.065727051347D+03 KE= 6.044428210535D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047095 -0.000010255 0.000070666 2 6 -0.000040581 -0.000003881 0.000033774 3 6 0.000074591 -0.000024496 -0.000020495 4 6 -0.000139323 0.000043240 0.000168655 5 1 0.000078096 -0.000034093 -0.000028647 6 1 0.000099549 0.000031288 -0.000047055 7 1 0.000060212 -0.000013277 0.000028780 8 1 0.000058242 0.000021454 -0.000082137 9 6 -0.000111144 0.000111594 0.000150558 10 1 -0.000000448 -0.000070791 -0.000145992 11 1 0.000001155 0.000000539 -0.000024744 12 6 -0.000031872 -0.000099175 0.000030021 13 1 0.000009091 0.000045156 -0.000112768 14 1 0.000003043 0.000017164 0.000003596 15 6 0.000064848 -0.000015283 0.000015281 16 8 0.000018923 -0.000007203 -0.000062816 17 6 0.000049746 0.000099834 0.000007935 18 6 -0.000108057 0.000105264 -0.000041719 19 6 -0.000173148 -0.000136086 0.000193426 20 1 0.000059499 0.000021280 -0.000080294 21 1 0.000146165 -0.000068074 -0.000091490 22 8 -0.000041471 -0.000077209 0.000019059 23 8 -0.000030023 0.000063008 0.000016407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193426 RMS 0.000075575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122980 RMS 0.000015811 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005764 RMS(Int)= 0.00022415 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287913 -0.731381 -0.643842 2 6 0 -1.351920 -1.371001 0.125938 3 6 0 -1.392600 1.353911 0.087876 4 6 0 -2.307260 0.665666 -0.664958 5 1 0 -2.837167 -1.276813 -1.387127 6 1 0 -2.870285 1.172874 -1.424809 7 1 0 -1.278989 2.414013 -0.041388 8 1 0 -1.208658 -2.431089 0.028547 9 6 0 -0.955998 0.796128 1.431307 10 1 0 -0.013588 1.217690 1.745475 11 1 0 -1.694450 1.135842 2.149787 12 6 0 -0.926583 -0.762099 1.451214 13 1 0 0.033437 -1.138441 1.768850 14 1 0 -1.646333 -1.110694 2.184140 15 6 0 1.447772 -1.137125 -0.202492 16 8 0 1.966543 0.013101 0.393325 17 6 0 1.427864 1.151643 -0.207699 18 6 0 0.380790 0.682998 -1.145053 19 6 0 0.390597 -0.690105 -1.139026 20 1 0 0.067797 1.311331 -1.943642 21 1 0 0.081527 -1.329407 -1.930457 22 8 0 1.837755 -2.227677 0.075623 23 8 0 1.798028 2.249876 0.067533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370313 0.000000 3 C 2.384416 2.725481 0.000000 4 C 1.397340 2.384575 1.370053 0.000000 5 H 1.073149 2.122309 3.344117 2.139054 0.000000 6 H 2.138984 3.343882 2.122391 1.073141 2.450201 7 H 3.357734 3.789413 1.073980 2.122004 4.226243 8 H 2.122712 1.074149 3.789931 3.358238 2.447147 9 C 2.900607 2.560701 1.518732 2.497450 3.972336 10 H 3.831483 3.333970 2.160524 3.372810 4.899830 11 H 3.412196 3.239993 2.095267 2.918800 4.431306 12 C 2.498684 1.519220 2.559953 2.902235 3.459977 13 H 3.372750 2.161587 3.327322 3.828457 4.268454 14 H 2.924549 2.095385 3.245456 3.421935 3.768240 15 C 3.783485 2.828576 3.789101 4.190965 4.447873 16 O 4.441888 3.605473 3.629726 4.450977 5.282946 17 C 4.188435 3.768586 2.843113 3.794260 5.047666 18 C 3.061642 2.972644 2.261669 2.730641 3.775541 19 C 2.724211 2.258344 2.977093 3.056352 3.290022 20 H 3.378094 3.673372 2.502326 2.773592 3.930269 21 H 2.761750 2.507042 3.667003 3.359777 2.969301 22 O 4.447209 3.303098 4.823185 5.108917 4.989857 23 O 5.107725 4.799618 3.314102 4.460903 6.003216 6 7 8 9 10 6 H 0.000000 7 H 2.446733 0.000000 8 H 4.226322 4.846117 0.000000 9 C 3.458876 2.211494 3.527960 0.000000 10 H 4.267718 2.495057 4.205903 1.079144 0.000000 11 H 3.763203 2.570521 4.178355 1.084865 1.730741 12 C 3.974117 3.527002 2.211125 1.558632 2.199935 13 H 4.896247 4.197542 2.498477 2.198972 2.356717 14 H 4.442663 4.184672 2.565459 2.163167 2.877439 15 C 5.047353 4.480152 2.963839 3.490684 3.387521 16 O 5.295809 4.060398 4.023559 3.198716 2.683330 17 C 4.467201 2.991369 4.454551 2.914709 2.428381 18 C 3.299656 2.639954 3.687983 2.904725 2.965903 19 C 3.766393 3.691595 2.636640 3.260187 3.481866 20 H 2.986751 2.578431 4.418662 3.564248 3.691202 21 H 3.902600 4.408263 2.591521 4.110452 4.473167 22 O 5.998390 5.592233 3.053559 4.334320 4.252814 23 O 5.017984 3.083316 5.563552 3.399694 2.676350 11 12 13 14 15 11 H 0.000000 12 C 2.163286 0.000000 13 H 2.881505 1.078964 0.000000 14 H 2.247314 1.084777 1.730567 0.000000 15 C 4.535764 2.917696 2.426218 3.907710 0.000000 16 O 4.212906 3.176514 2.637237 4.186026 1.395400 17 C 3.912395 3.458008 3.331014 4.504415 2.288860 18 C 3.920161 3.246249 3.453857 4.290698 2.310783 19 C 4.300907 2.906801 2.963834 3.920385 1.481398 20 H 4.460098 4.100360 4.448051 5.083604 3.306187 21 H 5.087233 3.574048 3.704544 4.468025 2.211212 22 O 5.300178 3.417855 2.703519 4.222839 1.191108 23 O 4.215953 4.290696 4.181980 5.257098 3.415753 16 17 18 19 20 16 O 0.000000 17 C 1.395594 0.000000 18 C 2.308676 1.481426 0.000000 19 C 2.307857 2.309832 1.373151 0.000000 20 H 3.279032 2.211058 1.063255 2.181136 0.000000 21 H 3.279570 3.306981 2.180869 1.063294 2.640807 22 O 2.266850 3.415858 3.476324 2.435932 4.442382 23 O 2.266649 1.191172 2.435987 3.475649 2.814141 21 22 23 21 H 0.000000 22 O 2.813464 0.000000 23 O 4.444053 4.477737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287807 -0.731721 -0.643851 2 6 0 -1.351717 -1.371200 0.125929 3 6 0 -1.392808 1.353706 0.087868 4 6 0 -2.307364 0.665322 -0.664967 5 1 0 -2.836978 -1.277237 -1.387136 6 1 0 -2.870466 1.172446 -1.424817 7 1 0 -1.279358 2.413825 -0.041397 8 1 0 -1.208295 -2.431266 0.028539 9 6 0 -0.956122 0.795989 1.431298 10 1 0 -0.013776 1.217693 1.745466 11 1 0 -1.694626 1.135591 2.149779 12 6 0 -0.926472 -0.762234 1.451205 13 1 0 0.033604 -1.138431 1.768841 14 1 0 -1.646170 -1.110938 2.184132 15 6 0 1.447940 -1.136901 -0.202500 16 8 0 1.966537 0.013404 0.393317 17 6 0 1.427685 1.151863 -0.207708 18 6 0 0.380683 0.683061 -1.145062 19 6 0 0.390697 -0.690041 -1.139035 20 1 0 0.067595 1.311346 -1.943650 21 1 0 0.081724 -1.329390 -1.930465 22 8 0 1.838087 -2.227394 0.075614 23 8 0 1.797684 2.250153 0.067524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025037 0.9008331 0.6865813 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3053795286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603586335 A.U. after 9 cycles Convg = 0.8069D-08 -V/T = 2.0019 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 -0.000054619 0.000004634 0.000065729 2 6 -0.000008060 -0.000097996 0.000053208 3 6 0.000160189 -0.000014532 -0.000032522 4 6 -0.000169050 0.000002526 0.000145720 5 1 0.000077046 -0.000037885 -0.000024285 6 1 0.000096596 0.000036485 -0.000041070 7 1 0.000059360 -0.000009343 0.000031027 8 1 0.000048695 0.000118995 -0.000075681 9 6 -0.000105156 0.000128395 0.000155919 10 1 -0.000003532 -0.000060973 -0.000153284 11 1 -0.000000330 -0.000007460 -0.000020097 12 6 -0.000058598 -0.000116790 0.000006502 13 1 0.000027237 0.000051944 -0.000106675 14 1 -0.000005572 0.000002800 -0.000015576 15 6 0.000042758 0.000009539 -0.000002950 16 8 0.000000235 -0.000017484 -0.000082362 17 6 0.000039289 0.000092811 -0.000023002 18 6 -0.000131152 0.000133108 -0.000008727 19 6 -0.000212749 -0.000160207 0.000193362 20 1 0.000076730 0.000001645 -0.000065748 21 1 0.000188729 -0.000021472 -0.000039109 22 8 -0.000033747 -0.000095310 0.000022488 23 8 -0.000034299 0.000056570 0.000017133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212749 RMS 0.000083554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112866 RMS 0.000016667 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005735 RMS(Int)= 0.00022432 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287995 -0.731482 -0.643769 2 6 0 -1.352218 -1.371136 0.126145 3 6 0 -1.392299 1.353780 0.087674 4 6 0 -2.307173 0.665564 -0.665027 5 1 0 -2.837271 -1.276910 -1.387041 6 1 0 -2.870175 1.172779 -1.424891 7 1 0 -1.278753 2.414032 -0.041545 8 1 0 -1.208894 -2.431072 0.028706 9 6 0 -0.955918 0.796049 1.431283 10 1 0 -0.013558 1.217662 1.745452 11 1 0 -1.694377 1.135720 2.149777 12 6 0 -0.926662 -0.762181 1.451239 13 1 0 0.033407 -1.138470 1.768873 14 1 0 -1.646405 -1.110817 2.184154 15 6 0 1.447736 -1.137028 -0.202514 16 8 0 1.966543 0.013169 0.393323 17 6 0 1.427897 1.151740 -0.207682 18 6 0 0.380715 0.683165 -1.145007 19 6 0 0.390666 -0.689937 -1.139081 20 1 0 0.067736 1.311507 -1.943672 21 1 0 0.081586 -1.329231 -1.930423 22 8 0 1.837709 -2.227608 0.075584 23 8 0 1.798071 2.249947 0.067567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370257 0.000000 3 C 2.384449 2.725482 0.000000 4 C 1.397340 2.384542 1.370108 0.000000 5 H 1.073149 2.122262 3.344138 2.139045 0.000000 6 H 2.138994 3.343862 2.122436 1.073141 2.450202 7 H 3.357901 3.789593 1.074116 2.122149 4.226392 8 H 2.122567 1.074012 3.789752 3.358071 2.447048 9 C 2.900624 2.560689 1.518808 2.497485 3.972354 10 H 3.831528 3.334072 2.160482 3.372817 4.899873 11 H 3.412143 3.239828 2.095487 2.918850 4.431261 12 C 2.498645 1.519144 2.559964 2.902215 3.459943 13 H 3.372741 2.161629 3.327217 3.828410 4.268460 14 H 2.924497 2.095164 3.245618 3.421985 3.768181 15 C 3.783498 2.828880 3.788685 4.190775 4.447915 16 O 4.441977 3.605809 3.629391 4.450885 5.283051 17 C 4.188622 3.769003 2.842809 3.794243 5.047860 18 C 3.061777 2.973052 2.261152 2.730464 3.775700 19 C 2.724387 2.258866 2.976688 3.056214 3.290228 20 H 3.378317 3.673825 2.501971 2.773512 3.930497 21 H 2.761829 2.507394 3.666552 3.359554 2.969466 22 O 4.447167 3.303291 4.822804 5.108718 4.989843 23 O 5.107921 4.799999 3.313907 4.460940 6.003416 6 7 8 9 10 6 H 0.000000 7 H 2.446831 0.000000 8 H 4.226173 4.846117 0.000000 9 C 3.458907 2.211632 3.527822 0.000000 10 H 4.267711 2.495071 4.205865 1.079122 0.000000 11 H 3.763260 2.570742 4.178115 1.084865 1.730707 12 C 3.974096 3.527138 2.210985 1.558632 2.200022 13 H 4.896201 4.197576 2.498461 2.198884 2.356717 14 H 4.442705 4.184909 2.565237 2.163267 2.877580 15 C 5.047154 4.479919 2.964067 3.490506 3.387406 16 O 5.295700 4.060197 4.023762 3.198600 2.683254 17 C 4.467155 2.991143 4.454783 2.914670 2.428347 18 C 3.299447 2.639576 3.688215 2.904583 2.965786 19 C 3.766229 3.691363 2.637019 3.260094 3.481790 20 H 2.986587 2.578116 4.418932 3.564251 3.691213 21 H 3.902372 4.407993 2.591829 4.110267 4.473005 22 O 5.998185 5.592037 3.053749 4.334140 4.252709 23 O 5.017992 3.083127 5.563747 3.399706 2.676361 11 12 13 14 15 11 H 0.000000 12 C 2.163185 0.000000 13 H 2.881365 1.078989 0.000000 14 H 2.247313 1.084777 1.730603 0.000000 15 C 4.535585 2.917735 2.426251 3.907758 0.000000 16 O 4.212789 3.176632 2.637314 4.186145 1.395399 17 C 3.912348 3.458188 3.331131 4.504595 2.288860 18 C 3.920002 3.246345 3.453935 4.290792 2.310828 19 C 4.300815 2.906945 2.963952 3.920547 1.481366 20 H 4.460075 4.100541 4.448208 5.083786 3.306260 21 H 5.087049 3.574039 3.704524 4.468042 2.211103 22 O 5.299989 3.417843 2.703508 4.222835 1.191126 23 O 4.215957 4.290878 4.182087 5.257289 3.415740 16 17 18 19 20 16 O 0.000000 17 C 1.395597 0.000000 18 C 2.308723 1.481462 0.000000 19 C 2.307815 2.309789 1.373150 0.000000 20 H 3.279131 2.211160 1.063314 2.181153 0.000000 21 H 3.279466 3.306904 2.180848 1.063227 2.640808 22 O 2.266857 3.415872 3.476387 2.435935 4.442470 23 O 2.266644 1.191154 2.435988 3.475587 2.814216 21 22 23 21 H 0.000000 22 O 2.813381 0.000000 23 O 4.443963 4.477738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288111 -0.731138 -0.643777 2 6 0 -1.352431 -1.370935 0.126137 3 6 0 -1.392097 1.353987 0.087666 4 6 0 -2.307075 0.665911 -0.665035 5 1 0 -2.837469 -1.276482 -1.387049 6 1 0 -2.870000 1.173211 -1.424899 7 1 0 -1.278389 2.414222 -0.041553 8 1 0 -1.209268 -2.430893 0.028698 9 6 0 -0.955801 0.796189 1.431275 10 1 0 -0.013376 1.217659 1.745444 11 1 0 -1.694208 1.135974 2.149769 12 6 0 -0.926782 -0.762044 1.451231 13 1 0 0.033229 -1.138480 1.768865 14 1 0 -1.646578 -1.110571 2.184146 15 6 0 1.447558 -1.137254 -0.202522 16 8 0 1.966541 0.012864 0.393315 17 6 0 1.428069 1.151517 -0.207690 18 6 0 0.380816 0.683102 -1.145015 19 6 0 0.390557 -0.690001 -1.139089 20 1 0 0.067932 1.311492 -1.943680 21 1 0 0.081379 -1.329249 -1.930431 22 8 0 1.837365 -2.227893 0.075576 23 8 0 1.798410 2.249668 0.067559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025007 0.9008343 0.6865819 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3052817359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603586316 A.U. after 9 cycles Convg = 0.6650D-08 -V/T = 2.0019 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 -0.000077764 0.000029364 0.000046904 2 6 0.000044996 -0.000013279 0.000021816 3 6 0.000103556 0.000067390 -0.000003329 4 6 -0.000146536 0.000029955 0.000163769 5 1 0.000075336 -0.000038925 -0.000022609 6 1 0.000098239 0.000035244 -0.000042819 7 1 0.000053419 -0.000109301 0.000037687 8 1 0.000057583 0.000017924 -0.000079675 9 6 -0.000136967 0.000128195 0.000127102 10 1 0.000016715 -0.000077048 -0.000139946 11 1 -0.000007754 0.000014094 -0.000044222 12 6 -0.000024840 -0.000115441 0.000036200 13 1 0.000006171 0.000035133 -0.000119766 14 1 0.000001318 0.000025037 0.000007969 15 6 0.000054484 -0.000008135 -0.000016048 16 8 -0.000000657 0.000002665 -0.000082994 17 6 0.000027309 0.000074869 -0.000009487 18 6 -0.000144744 0.000127404 -0.000037549 19 6 -0.000194227 -0.000162959 0.000227571 20 1 0.000100684 -0.000022086 -0.000032271 21 1 0.000162648 -0.000048914 -0.000077245 22 8 -0.000045886 -0.000070935 0.000019759 23 8 -0.000023084 0.000079748 0.000019185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227571 RMS 0.000082213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112699 RMS 0.000016691 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 -- first step. ITU= 0 Eigenvalues --- -0.01783 0.00590 0.01087 0.01207 0.01967 Eigenvalues --- 0.02094 0.02357 0.02447 0.02622 0.02671 Eigenvalues --- 0.02729 0.02829 0.02951 0.03083 0.03178 Eigenvalues --- 0.03230 0.03258 0.03373 0.03436 0.03577 Eigenvalues --- 0.03739 0.03805 0.04042 0.04478 0.05026 Eigenvalues --- 0.05118 0.05331 0.05633 0.05655 0.06190 Eigenvalues --- 0.06730 0.06978 0.07044 0.07488 0.08030 Eigenvalues --- 0.09836 0.10234 0.11305 0.11686 0.11846 Eigenvalues --- 0.13725 0.14604 0.16013 0.19055 0.21662 Eigenvalues --- 0.24062 0.25700 0.26631 0.27330 0.28600 Eigenvalues --- 0.29310 0.30504 0.30652 0.33636 0.33668 Eigenvalues --- 0.35413 0.35424 0.36835 0.36836 0.37810 Eigenvalues --- 0.43971 0.88864 0.89508 Eigenvectors required to have negative eigenvalues: R9 R15 R21 R20 R10 1 0.32323 0.32164 0.23319 0.23301 0.20033 R16 R8 R14 R26 R33 1 0.19972 0.17047 0.16986 0.16559 0.16465 RFO step: Lambda0=8.790712456D-08 Lambda=-1.08223184D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014921 RMS(Int)= 0.00000006 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 2.58940 -0.00002 0.00000 -0.00021 -0.00021 2.58919 R2 2.64070 0.00009 0.00000 0.00037 0.00037 2.64107 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02795 R4 5.14847 -0.00002 0.00000 0.00035 0.00035 5.14882 R5 5.21919 0.00003 0.00000 0.00143 0.00143 5.22062 R6 2.02960 0.00001 0.00000 0.00000 0.00000 2.02959 R7 2.87077 -0.00002 0.00000 -0.00005 -0.00005 2.87072 R8 5.34577 0.00000 0.00000 0.00046 0.00046 5.34624 R9 4.26871 -0.00001 0.00000 0.00048 0.00048 4.26919 R10 4.73830 0.00002 0.00000 0.00105 0.00105 4.73934 R11 2.58901 -0.00001 0.00000 -0.00022 -0.00022 2.58880 R12 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R13 2.86999 -0.00003 0.00000 -0.00019 -0.00019 2.86980 R14 5.37267 -0.00002 0.00000 0.00038 0.00038 5.37305 R15 4.27401 -0.00001 0.00000 0.00119 0.00119 4.27520 R16 4.72873 0.00002 0.00000 0.00138 0.00138 4.73010 R17 2.02794 0.00000 0.00000 -0.00001 -0.00001 2.02793 R18 5.16029 -0.00001 0.00000 0.00063 0.00063 5.16092 R19 5.24142 0.00003 0.00000 0.00092 0.00092 5.24235 R20 4.98878 -0.00002 0.00000 0.00063 0.00063 4.98941 R21 4.98324 -0.00004 0.00000 -0.00053 -0.00053 4.98270 R22 2.03928 -0.00004 0.00000 -0.00010 -0.00010 2.03919 R23 2.05010 -0.00002 0.00000 -0.00004 -0.00004 2.05006 R24 2.94547 0.00006 0.00000 0.00027 0.00027 2.94573 R25 5.50806 0.00002 0.00000 0.00062 0.00062 5.50868 R26 5.48926 0.00000 0.00000 0.00094 0.00094 5.49020 R27 5.07072 0.00001 0.00000 0.00009 0.00009 5.07081 R28 4.58900 -0.00002 0.00000 0.00002 0.00002 4.58902 R29 5.05756 0.00001 0.00000 0.00000 0.00000 5.05756 R30 2.03899 -0.00002 0.00000 -0.00005 -0.00005 2.03894 R31 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04991 R32 5.51378 0.00001 0.00000 0.00021 0.00021 5.51399 R33 5.49345 -0.00001 0.00000 0.00026 0.00026 5.49371 R34 4.58497 -0.00002 0.00000 -0.00032 -0.00032 4.58465 R35 4.98376 0.00001 0.00000 0.00017 0.00017 4.98393 R36 5.10888 0.00001 0.00000 -0.00040 -0.00040 5.10848 R37 2.63690 0.00004 0.00000 0.00007 0.00007 2.63697 R38 2.79930 -0.00001 0.00000 0.00002 0.00002 2.79932 R39 2.25089 0.00004 0.00000 0.00005 0.00005 2.25094 R40 2.63727 0.00005 0.00000 0.00013 0.00013 2.63739 R41 2.79941 0.00001 0.00000 -0.00001 -0.00001 2.79940 R42 2.25098 0.00002 0.00000 0.00004 0.00004 2.25102 R43 2.59470 0.00012 0.00000 0.00008 0.00008 2.59479 R44 2.00919 0.00002 0.00000 0.00007 0.00007 2.00926 R45 2.00914 0.00003 0.00000 0.00010 0.00010 2.00925 A1 2.07677 0.00000 0.00000 0.00007 0.00007 2.07684 A2 2.09603 -0.00002 0.00000 -0.00023 -0.00023 2.09581 A3 2.08356 0.00002 0.00000 0.00010 0.00010 2.08366 A4 1.56637 0.00001 0.00000 0.00012 0.00012 1.56649 A5 1.79380 0.00001 0.00000 0.00019 0.00019 1.79399 A6 1.96603 -0.00003 0.00000 -0.00045 -0.00045 1.96557 A7 1.57724 -0.00003 0.00000 -0.00039 -0.00039 1.57684 A8 2.09540 0.00001 0.00000 0.00006 0.00006 2.09547 A9 2.08777 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0.00000 0.00010 0.00010 -2.93878 D141 2.38447 -0.00002 0.00000 -0.00019 -0.00019 2.38428 D142 0.61033 0.00002 0.00000 0.00001 0.00001 0.61035 D143 -0.34950 -0.00002 0.00000 -0.00028 -0.00028 -0.34977 D144 0.62001 -0.00002 0.00000 -0.00029 -0.00029 0.61972 D145 2.76100 0.00001 0.00000 0.00001 0.00001 2.76101 D146 -2.16272 -0.00001 0.00000 0.00014 0.00014 -2.16258 D147 -0.02174 0.00002 0.00000 0.00044 0.00044 -0.02130 D148 -1.54838 0.00000 0.00000 0.00007 0.00007 -1.54830 D149 -2.63296 -0.00001 0.00000 0.00004 0.00004 -2.63292 D150 0.01420 0.00000 0.00000 -0.00003 -0.00003 0.01416 D151 -2.34828 -0.00002 0.00000 -0.00049 -0.00049 -2.34877 D152 2.77823 0.00000 0.00000 0.00022 0.00022 2.77845 D153 1.69364 -0.00001 0.00000 0.00019 0.00019 1.69382 D154 -1.94239 0.00000 0.00000 0.00012 0.00012 -1.94227 D155 1.97832 -0.00001 0.00000 -0.00034 -0.00034 1.97798 D156 0.80872 0.00001 0.00000 0.00038 0.00038 0.80910 D157 -0.27587 0.00000 0.00000 0.00035 0.00035 -0.27552 D158 2.37129 0.00001 0.00000 0.00028 0.00028 2.37157 D159 0.00882 -0.00001 0.00000 -0.00018 -0.00018 0.00864 D160 0.91493 -0.00002 0.00000 -0.00002 -0.00002 0.91492 D161 0.29066 0.00001 0.00000 0.00006 0.00006 0.29071 D162 2.95860 0.00000 0.00000 0.00010 0.00010 2.95869 D163 2.33432 0.00002 0.00000 0.00017 0.00017 2.33449 D164 0.10258 0.00000 0.00000 0.00027 0.00027 0.10285 D165 -1.09318 0.00001 0.00000 0.00028 0.00028 -1.09290 D166 -0.20445 0.00000 0.00000 0.00016 0.00016 -0.20428 D167 -1.40022 0.00001 0.00000 0.00018 0.00018 -1.40004 D168 1.07590 -0.00001 0.00000 0.00026 0.00026 1.07616 D169 -0.11987 0.00000 0.00000 0.00027 0.00027 -0.11960 D170 -2.04783 0.00000 0.00000 0.00024 0.00024 -2.04759 D171 3.03959 0.00001 0.00000 0.00026 0.00026 3.03984 D172 -0.27934 0.00001 0.00000 0.00010 0.00010 -0.27925 D173 -0.77638 -0.00001 0.00000 -0.00009 -0.00009 -0.77647 D174 1.53865 0.00000 0.00000 0.00006 0.00006 1.53872 D175 -2.03439 -0.00001 0.00000 -0.00030 -0.00030 -2.03469 D176 -1.74329 0.00001 0.00000 -0.00006 -0.00006 -1.74335 D177 -2.24032 0.00000 0.00000 -0.00025 -0.00025 -2.24057 D178 0.07471 0.00000 0.00000 -0.00009 -0.00009 0.07461 D179 2.78485 -0.00001 0.00000 -0.00046 -0.00046 2.78439 D180 1.37825 -0.00001 0.00000 -0.00004 -0.00004 1.37821 D181 0.88122 -0.00002 0.00000 -0.00023 -0.00023 0.88099 D182 -3.08694 -0.00001 0.00000 -0.00007 -0.00007 -3.08701 D183 -0.37680 -0.00002 0.00000 -0.00044 -0.00044 -0.37724 D184 -0.13631 0.00000 0.00000 0.00009 0.00009 -0.13622 D185 0.18311 0.00000 0.00000 0.00001 0.00001 0.18312 D186 -1.10370 0.00000 0.00000 -0.00018 -0.00018 -1.10387 D187 2.02041 0.00000 0.00000 -0.00016 -0.00016 2.02026 D188 1.08484 -0.00001 0.00000 -0.00008 -0.00008 1.08476 D189 1.40426 -0.00001 0.00000 -0.00016 -0.00016 1.40410 D190 0.11746 0.00000 0.00000 -0.00035 -0.00035 0.11711 D191 -3.04162 -0.00001 0.00000 -0.00033 -0.00033 -3.04194 D192 0.23941 0.00001 0.00000 0.00030 0.00030 0.23971 D193 0.75487 0.00000 0.00000 0.00006 0.00006 0.75492 D194 -1.56838 0.00001 0.00000 0.00029 0.00029 -1.56809 D195 2.00651 0.00001 0.00000 0.00011 0.00011 2.00662 D196 1.73991 0.00000 0.00000 0.00031 0.00031 1.74022 D197 2.25537 0.00000 0.00000 0.00006 0.00006 2.25543 D198 -0.06788 0.00001 0.00000 0.00030 0.00030 -0.06758 D199 -2.77617 0.00001 0.00000 0.00012 0.00012 -2.77606 D200 -1.38204 0.00001 0.00000 0.00028 0.00028 -1.38176 D201 -0.86659 0.00001 0.00000 0.00004 0.00004 -0.86655 D202 3.09335 0.00001 0.00000 0.00027 0.00027 3.09362 D203 0.38506 0.00002 0.00000 0.00009 0.00009 0.38515 D204 0.42713 0.00000 0.00000 0.00008 0.00008 0.42721 D205 -0.01556 0.00001 0.00000 0.00022 0.00022 -0.01534 D206 -0.01391 0.00001 0.00000 0.00035 0.00035 -0.01356 D207 -0.49017 0.00001 0.00000 0.00020 0.00020 -0.48997 D208 -1.80612 0.00000 0.00000 0.00017 0.00017 -1.80594 D209 1.80451 0.00002 0.00000 0.00075 0.00075 1.80526 D210 -0.00605 0.00000 0.00000 0.00013 0.00013 -0.00593 D211 -0.44874 0.00001 0.00000 0.00026 0.00026 -0.44848 D212 -0.44709 0.00001 0.00000 0.00039 0.00039 -0.44670 D213 -0.92336 0.00001 0.00000 0.00025 0.00025 -0.92311 D214 -2.23930 0.00000 0.00000 0.00022 0.00022 -2.23908 D215 1.37133 0.00002 0.00000 0.00079 0.00079 1.37212 D216 0.41066 0.00001 0.00000 0.00024 0.00024 0.41090 D217 -0.03203 0.00002 0.00000 0.00037 0.00037 -0.03166 D218 -0.03038 0.00002 0.00000 0.00051 0.00051 -0.02987 D219 -0.50664 0.00002 0.00000 0.00036 0.00036 -0.50628 D220 -1.82259 0.00001 0.00000 0.00033 0.00033 -1.82226 D221 1.78804 0.00003 0.00000 0.00090 0.00090 1.78894 D222 0.90968 -0.00001 0.00000 -0.00010 -0.00010 0.90958 D223 0.46699 0.00000 0.00000 0.00003 0.00003 0.46702 D224 0.46864 0.00000 0.00000 0.00016 0.00017 0.46881 D225 -0.00762 0.00000 0.00000 0.00002 0.00002 -0.00760 D226 -1.32356 -0.00001 0.00000 -0.00001 -0.00001 -1.32358 D227 2.28706 0.00001 0.00000 0.00056 0.00056 2.28762 D228 2.22911 0.00000 0.00000 -0.00021 -0.00021 2.22890 D229 1.78642 0.00000 0.00000 -0.00008 -0.00008 1.78634 D230 1.78807 0.00000 0.00000 0.00006 0.00006 1.78813 D231 1.31181 0.00000 0.00000 -0.00009 -0.00009 1.31171 D232 -0.00414 0.00000 0.00000 -0.00012 -0.00012 -0.00426 D233 -2.67670 0.00002 0.00000 0.00045 0.00045 -2.67624 D234 -1.38380 -0.00001 0.00000 -0.00011 -0.00011 -1.38391 D235 -1.82649 -0.00001 0.00000 0.00002 0.00002 -1.82647 D236 -1.82484 -0.00001 0.00000 0.00015 0.00015 -1.82468 D237 -2.30110 0.00000 0.00000 0.00001 0.00001 -2.30109 D238 2.66614 -0.00001 0.00000 -0.00002 -0.00002 2.66612 D239 -0.00642 0.00001 0.00000 0.00055 0.00055 -0.00587 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-4.971939D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R4 R(1,19) 2.7245 -DE/DX = 0.0 ! ! R5 R(1,21) 2.7619 -DE/DX = 0.0 ! ! R6 R(2,8) 1.074 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5191 -DE/DX = 0.0 ! ! R8 R(2,15) 2.8289 -DE/DX = 0.0 ! ! R9 R(2,19) 2.2589 -DE/DX = 0.0 ! ! R10 R(2,21) 2.5074 -DE/DX = 0.0 ! ! R11 R(3,4) 1.37 -DE/DX = 0.0 ! ! R12 R(3,7) 1.074 -DE/DX = 0.0 ! ! R13 R(3,9) 1.5187 -DE/DX = 0.0 ! ! R14 R(3,17) 2.8431 -DE/DX = 0.0 ! ! R15 R(3,18) 2.2617 -DE/DX = 0.0 ! ! R16 R(3,20) 2.5023 -DE/DX = 0.0 ! ! R17 R(4,6) 1.0731 -DE/DX = 0.0 ! ! R18 R(4,18) 2.7307 -DE/DX = 0.0 ! ! R19 R(4,20) 2.7736 -DE/DX = 0.0 ! ! R20 R(7,18) 2.6399 -DE/DX = 0.0 ! ! R21 R(8,19) 2.637 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0791 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R24 R(9,12) 1.5587 -DE/DX = 0.0001 ! ! R25 R(9,17) 2.9147 -DE/DX = 0.0 ! ! R26 R(9,18) 2.9048 -DE/DX = 0.0 ! ! R27 R(10,16) 2.6833 -DE/DX = 0.0 ! ! R28 R(10,17) 2.4284 -DE/DX = 0.0 ! ! R29 R(10,23) 2.6763 -DE/DX = 0.0 ! ! R30 R(12,13) 1.079 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0848 -DE/DX = 0.0 ! ! R32 R(12,15) 2.9178 -DE/DX = 0.0 ! ! R33 R(12,19) 2.907 -DE/DX = 0.0 ! ! R34 R(13,15) 2.4263 -DE/DX = 0.0 ! ! R35 R(13,16) 2.6373 -DE/DX = 0.0 ! ! R36 R(13,22) 2.7035 -DE/DX = 0.0 ! ! R37 R(15,16) 1.3954 -DE/DX = 0.0 ! ! R38 R(15,19) 1.4813 -DE/DX = 0.0 ! ! R39 R(15,22) 1.1911 -DE/DX = 0.0 ! ! R40 R(16,17) 1.3956 -DE/DX = 0.0001 ! ! R41 R(17,18) 1.4814 -DE/DX = 0.0 ! ! R42 R(17,23) 1.1912 -DE/DX = 0.0 ! ! R43 R(18,19) 1.3731 -DE/DX = 0.0001 ! ! R44 R(18,20) 1.0632 -DE/DX = 0.0 ! ! R45 R(19,21) 1.0632 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9902 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0939 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3794 -DE/DX = 0.0 ! ! A4 A(4,1,19) 89.7464 -DE/DX = 0.0 ! ! A5 A(4,1,21) 102.7773 -DE/DX = 0.0 ! ! A6 A(5,1,19) 112.6451 -DE/DX = 0.0 ! ! A7 A(5,1,21) 90.3689 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0578 -DE/DX = 0.0 ! ! A9 A(1,2,12) 119.6206 -DE/DX = 0.0 ! ! A10 A(1,2,15) 124.8926 -DE/DX = 0.0 ! ! A11 A(8,2,12) 115.9357 -DE/DX = 0.0 ! ! A12 A(8,2,15) 86.5036 -DE/DX = 0.0 ! ! A13 A(8,2,21) 82.2843 -DE/DX = 0.0 ! ! A14 A(12,2,21) 123.268 -DE/DX = 0.0 ! ! A15 A(15,2,21) 48.496 -DE/DX = 0.0 ! ! A16 A(4,3,7) 120.024 -DE/DX = 0.0 ! ! A17 A(4,3,9) 119.5684 -DE/DX = 0.0 ! ! A18 A(4,3,17) 124.7111 -DE/DX = 0.0 ! ! A19 A(7,3,9) 116.0138 -DE/DX = 0.0 ! ! A20 A(7,3,17) 87.2908 -DE/DX = 0.0 ! ! A21 A(7,3,20) 81.7967 -DE/DX = 0.0 ! ! A22 A(9,3,20) 122.965 -DE/DX = 0.0 ! ! A23 A(17,3,20) 48.3489 -DE/DX = 0.0 ! ! A24 A(1,4,3) 118.994 -DE/DX = 0.0 ! ! A25 A(1,4,6) 119.3745 -DE/DX = 0.0 ! ! A26 A(1,4,18) 89.7401 -DE/DX = 0.0 ! ! A27 A(1,4,20) 103.1757 -DE/DX = 0.0 ! ! A28 A(3,4,6) 120.1246 -DE/DX = 0.0 ! ! A29 A(6,4,18) 112.8877 -DE/DX = 0.0 ! ! A30 A(6,4,20) 90.7318 -DE/DX = 0.0 ! ! A31 A(3,9,10) 111.4117 -DE/DX = 0.0 ! ! A32 A(3,9,11) 105.9724 -DE/DX = 0.0 ! ! A33 A(3,9,12) 112.5755 -DE/DX = 0.0 ! ! A34 A(10,9,11) 106.2199 -DE/DX = 0.0 ! ! A35 A(10,9,12) 111.7401 -DE/DX = 0.0 ! ! A36 A(10,9,18) 82.6166 -DE/DX = 0.0 ! ! A37 A(11,9,12) 108.5041 -DE/DX = 0.0 ! ! A38 A(11,9,17) 152.9914 -DE/DX = 0.0 ! ! A39 A(11,9,18) 155.9054 -DE/DX = 0.0 ! ! A40 A(12,9,17) 96.5319 -DE/DX = 0.0 ! ! A41 A(12,9,18) 87.9234 -DE/DX = 0.0 ! ! A42 A(9,10,16) 108.8066 -DE/DX = 0.0 ! ! A43 A(9,10,23) 124.0065 -DE/DX = 0.0 ! ! A44 A(16,10,23) 50.0365 -DE/DX = 0.0 ! ! A45 A(2,12,9) 112.602 -DE/DX = 0.0 ! ! A46 A(2,12,13) 111.4815 -DE/DX = 0.0 ! ! A47 A(2,12,14) 105.9423 -DE/DX = 0.0 ! ! A48 A(9,12,13) 111.6649 -DE/DX = 0.0 ! ! A49 A(9,12,14) 108.5077 -DE/DX = 0.0 ! ! A50 A(9,12,15) 97.8467 -DE/DX = 0.0 ! ! A51 A(9,12,19) 88.4131 -DE/DX = 0.0 ! ! A52 A(13,12,14) 106.2249 -DE/DX = 0.0 ! ! A53 A(13,12,19) 82.3989 -DE/DX = 0.0 ! ! A54 A(14,12,15) 151.8361 -DE/DX = 0.0 ! ! A55 A(14,12,19) 155.6042 -DE/DX = 0.0 ! ! A56 A(12,13,16) 110.2664 -DE/DX = 0.0 ! ! A57 A(12,13,22) 123.365 -DE/DX = 0.0 ! ! A58 A(16,13,22) 50.2118 -DE/DX = 0.0 ! ! A59 A(2,15,13) 47.8231 -DE/DX = 0.0 ! ! A60 A(2,15,16) 112.7413 -DE/DX = 0.0 ! ! A61 A(2,15,22) 102.7762 -DE/DX = 0.0 ! ! A62 A(12,15,16) 87.3987 -DE/DX = 0.0 ! ! A63 A(12,15,22) 104.5788 -DE/DX = 0.0 ! ! A64 A(13,15,19) 95.6209 -DE/DX = 0.0 ! ! A65 A(16,15,19) 106.6471 -DE/DX = 0.0 ! ! A66 A(16,15,22) 122.2283 -DE/DX = 0.0 ! ! A67 A(19,15,22) 131.1148 -DE/DX = 0.0 ! ! A68 A(10,16,13) 52.5752 -DE/DX = 0.0 ! ! A69 A(10,16,15) 108.1102 -DE/DX = 0.0 ! ! A70 A(13,16,17) 107.3341 -DE/DX = 0.0 ! ! A71 A(15,16,17) 110.1868 -DE/DX = 0.0 ! ! A72 A(3,17,10) 47.5912 -DE/DX = 0.0 ! ! A73 A(3,17,16) 113.3376 -DE/DX = 0.0 ! ! A74 A(3,17,23) 102.6301 -DE/DX = 0.0 ! ! A75 A(9,17,16) 88.5091 -DE/DX = 0.0 ! ! A76 A(9,17,23) 103.6901 -DE/DX = 0.0 ! ! A77 A(10,17,18) 95.6242 -DE/DX = 0.0 ! ! A78 A(16,17,18) 106.6911 -DE/DX = 0.0 ! ! A79 A(16,17,23) 122.1894 -DE/DX = 0.0 ! ! A80 A(18,17,23) 131.1101 -DE/DX = 0.0 ! ! A81 A(3,18,19) 107.4502 -DE/DX = 0.0 ! ! A82 A(4,18,7) 46.5079 -DE/DX = 0.0 ! ! A83 A(4,18,9) 52.5004 -DE/DX = 0.0 ! ! A84 A(4,18,17) 125.9092 -DE/DX = 0.0 ! ! A85 A(4,18,19) 89.997 -DE/DX = 0.0 ! ! A86 A(7,18,9) 46.7103 -DE/DX = 0.0 ! ! A87 A(7,18,17) 88.4186 -DE/DX = 0.0 ! ! A88 A(7,18,19) 131.1751 -DE/DX = 0.0 ! ! A89 A(7,18,20) 75.0143 -DE/DX = 0.0 ! ! A90 A(9,18,19) 92.1993 -DE/DX = 0.0 ! ! A91 A(9,18,20) 120.5081 -DE/DX = 0.0 ! ! A92 A(17,18,19) 107.9691 -DE/DX = 0.0 ! ! A93 A(17,18,20) 119.7601 -DE/DX = 0.0 ! ! A94 A(19,18,20) 126.6069 -DE/DX = 0.0 ! ! A95 A(1,19,8) 46.6082 -DE/DX = 0.0 ! ! A96 A(1,19,12) 52.5571 -DE/DX = 0.0 ! ! A97 A(1,19,15) 125.5927 -DE/DX = 0.0 ! ! A98 A(1,19,18) 90.5125 -DE/DX = 0.0 ! ! A99 A(2,19,18) 107.3625 -DE/DX = 0.0 ! ! A100 A(8,19,12) 46.6932 -DE/DX = 0.0 ! ! A101 A(8,19,15) 87.3385 -DE/DX = 0.0 ! ! A102 A(8,19,18) 131.1315 -DE/DX = 0.0 ! ! A103 A(8,19,21) 75.8921 -DE/DX = 0.0 ! ! A104 A(12,19,18) 91.4583 -DE/DX = 0.0 ! ! A105 A(12,19,21) 121.0987 -DE/DX = 0.0 ! ! A106 A(15,19,18) 108.0407 -DE/DX = 0.0 ! ! A107 A(15,19,21) 119.7714 -DE/DX = 0.0 ! ! A108 A(18,19,21) 126.579 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.4996 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.9535 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -60.9765 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -3.7195 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.2664 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 104.8036 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1983 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.8232 -DE/DX = 0.0 ! ! D9 D(2,1,4,18) 49.4793 -DE/DX = 0.0 ! ! D10 D(2,1,4,20) 67.3802 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.0815 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.06 -DE/DX = 0.0 ! ! D13 D(5,1,4,18) -116.4039 -DE/DX = 0.0 ! ! D14 D(5,1,4,20) -98.503 -DE/DX = 0.0 ! ! D15 D(19,1,4,3) -50.0184 -DE/DX = 0.0 ! ! D16 D(19,1,4,6) 116.003 -DE/DX = 0.0 ! ! D17 D(19,1,4,18) -0.3408 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) 17.5601 -DE/DX = 0.0 ! ! D19 D(21,1,4,3) -68.3082 -DE/DX = 0.0 ! ! D20 D(21,1,4,6) 97.7132 -DE/DX = 0.0 ! ! D21 D(21,1,4,18) -18.6307 -DE/DX = 0.0 ! ! D22 D(21,1,4,20) -0.7297 -DE/DX = 0.0 ! ! D23 D(4,1,19,8) 154.4167 -DE/DX = 0.0 ! ! D24 D(4,1,19,12) 92.1222 -DE/DX = 0.0 ! ! D25 D(4,1,19,15) 113.462 -DE/DX = 0.0 ! ! D26 D(4,1,19,18) 0.6779 -DE/DX = 0.0 ! ! D27 D(5,1,19,8) -83.5961 -DE/DX = 0.0 ! ! D28 D(5,1,19,12) -145.8907 -DE/DX = 0.0 ! ! D29 D(5,1,19,15) -124.5508 -DE/DX = 0.0 ! ! D30 D(5,1,19,18) 122.665 -DE/DX = 0.0 ! ! D31 D(1,2,12,9) -32.5221 -DE/DX = 0.0 ! ! D32 D(1,2,12,13) -158.933 -DE/DX = 0.0 ! ! D33 D(1,2,12,14) 85.9358 -DE/DX = 0.0 ! ! D34 D(8,2,12,9) 170.9564 -DE/DX = 0.0 ! ! D35 D(8,2,12,13) 44.5456 -DE/DX = 0.0 ! ! D36 D(8,2,12,14) -70.5856 -DE/DX = 0.0 ! ! D37 D(21,2,12,9) 72.8784 -DE/DX = 0.0 ! ! D38 D(21,2,12,13) -53.5324 -DE/DX = 0.0 ! ! D39 D(21,2,12,14) -168.6637 -DE/DX = 0.0 ! ! D40 D(1,2,15,13) 136.7544 -DE/DX = 0.0 ! ! D41 D(1,2,15,16) 81.4766 -DE/DX = 0.0 ! ! D42 D(1,2,15,22) -145.0533 -DE/DX = 0.0 ! ! D43 D(8,2,15,13) -98.5526 -DE/DX = 0.0 ! ! D44 D(8,2,15,16) -153.8304 -DE/DX = 0.0 ! ! D45 D(8,2,15,22) -20.3603 -DE/DX = 0.0 ! ! D46 D(21,2,15,13) 178.6595 -DE/DX = 0.0 ! ! D47 D(21,2,15,16) 123.3817 -DE/DX = 0.0 ! ! D48 D(21,2,15,22) -103.1483 -DE/DX = 0.0 ! ! D49 D(19,2,21,1) -109.6578 -DE/DX = 0.0 ! ! D50 D(7,3,4,1) 169.5321 -DE/DX = 0.0 ! ! D51 D(7,3,4,6) 3.6178 -DE/DX = 0.0 ! ! D52 D(9,3,4,1) -34.9231 -DE/DX = 0.0 ! ! D53 D(9,3,4,6) 159.1626 -DE/DX = 0.0 ! ! D54 D(17,3,4,1) 60.0253 -DE/DX = 0.0 ! ! D55 D(17,3,4,6) -105.889 -DE/DX = 0.0 ! ! D56 D(4,3,9,10) 159.6274 -DE/DX = 0.0 ! ! D57 D(4,3,9,11) -85.2651 -DE/DX = 0.0 ! ! D58 D(4,3,9,12) 33.1928 -DE/DX = 0.0 ! ! D59 D(7,3,9,10) -43.8782 -DE/DX = 0.0 ! ! D60 D(7,3,9,11) 71.2294 -DE/DX = 0.0 ! ! D61 D(7,3,9,12) -170.3128 -DE/DX = 0.0 ! ! D62 D(20,3,9,10) 53.4336 -DE/DX = 0.0 ! ! D63 D(20,3,9,11) 168.5411 -DE/DX = 0.0 ! ! D64 D(20,3,9,12) -73.001 -DE/DX = 0.0 ! ! D65 D(4,3,17,10) -136.9249 -DE/DX = 0.0 ! ! D66 D(4,3,17,16) -79.2256 -DE/DX = 0.0 ! ! D67 D(4,3,17,23) 147.0452 -DE/DX = 0.0 ! ! D68 D(7,3,17,10) 97.864 -DE/DX = 0.0 ! ! D69 D(7,3,17,16) 155.5633 -DE/DX = 0.0 ! ! D70 D(7,3,17,23) 21.834 -DE/DX = 0.0 ! ! D71 D(20,3,17,10) 179.29 -DE/DX = 0.0 ! ! D72 D(20,3,17,16) -123.0106 -DE/DX = 0.0 ! ! D73 D(20,3,17,23) 103.2601 -DE/DX = 0.0 ! ! D74 D(1,4,18,7) -154.4923 -DE/DX = 0.0 ! ! D75 D(1,4,18,9) -92.0986 -DE/DX = 0.0 ! ! D76 D(1,4,18,17) -111.7104 -DE/DX = 0.0 ! ! D77 D(1,4,18,19) 0.6763 -DE/DX = 0.0 ! ! D78 D(6,4,18,7) 83.4667 -DE/DX = 0.0 ! ! D79 D(6,4,18,9) 145.8604 -DE/DX = 0.0 ! ! D80 D(6,4,18,17) 126.2486 -DE/DX = 0.0 ! ! D81 D(6,4,18,19) -121.3647 -DE/DX = 0.0 ! ! D82 D(18,4,20,3) -61.8447 -DE/DX = 0.0 ! ! D83 D(3,9,10,16) -77.7862 -DE/DX = 0.0 ! ! D84 D(3,9,10,23) -23.8543 -DE/DX = 0.0 ! ! D85 D(11,9,10,16) 167.2592 -DE/DX = 0.0 ! ! D86 D(11,9,10,23) -138.8089 -DE/DX = 0.0 ! ! D87 D(12,9,10,16) 49.1055 -DE/DX = 0.0 ! ! D88 D(12,9,10,23) 103.0374 -DE/DX = 0.0 ! ! D89 D(18,9,10,16) -35.6729 -DE/DX = 0.0 ! ! D90 D(18,9,10,23) 18.259 -DE/DX = 0.0 ! ! D91 D(3,9,12,2) -0.4673 -DE/DX = 0.0 ! ! D92 D(3,9,12,13) 125.8451 -DE/DX = 0.0 ! ! D93 D(3,9,12,14) -117.4102 -DE/DX = 0.0 ! ! D94 D(3,9,12,15) 72.6573 -DE/DX = 0.0 ! ! D95 D(3,9,12,19) 44.6684 -DE/DX = 0.0 ! ! D96 D(10,9,12,2) -126.7254 -DE/DX = 0.0 ! ! D97 D(10,9,12,13) -0.4131 -DE/DX = 0.0 ! ! D98 D(10,9,12,14) 116.3317 -DE/DX = 0.0 ! ! D99 D(10,9,12,15) -53.6009 -DE/DX = 0.0 ! ! D100 D(10,9,12,19) -81.5897 -DE/DX = 0.0 ! ! D101 D(11,9,12,2) 116.4948 -DE/DX = 0.0 ! ! D102 D(11,9,12,13) -117.1928 -DE/DX = 0.0 ! ! D103 D(11,9,12,14) -0.448 -DE/DX = 0.0 ! ! D104 D(11,9,12,15) -170.3806 -DE/DX = 0.0 ! ! D105 D(11,9,12,19) 161.6305 -DE/DX = 0.0 ! ! D106 D(17,9,12,2) -73.7784 -DE/DX = 0.0 ! ! D107 D(17,9,12,13) 52.534 -DE/DX = 0.0 ! ! D108 D(17,9,12,14) 169.2788 -DE/DX = 0.0 ! ! D109 D(17,9,12,15) -0.6538 -DE/DX = 0.0 ! ! D110 D(17,9,12,19) -28.6426 -DE/DX = 0.0 ! ! D111 D(18,9,12,2) -45.5203 -DE/DX = 0.0 ! ! D112 D(18,9,12,13) 80.792 -DE/DX = 0.0 ! ! D113 D(18,9,12,14) -162.4632 -DE/DX = 0.0 ! ! D114 D(18,9,12,15) 27.6043 -DE/DX = 0.0 ! ! D115 D(18,9,12,19) -0.3846 -DE/DX = 0.0 ! ! D116 D(11,9,17,16) 124.3469 -DE/DX = 0.0 ! ! D117 D(11,9,17,23) 1.5173 -DE/DX = 0.0 ! ! D118 D(12,9,17,16) -33.7886 -DE/DX = 0.0 ! ! D119 D(12,9,17,23) -156.6182 -DE/DX = 0.0 ! ! D120 D(10,9,18,4) -158.6409 -DE/DX = 0.0 ! ! D121 D(10,9,18,7) -96.6102 -DE/DX = 0.0 ! ! D122 D(10,9,18,19) 113.0515 -DE/DX = 0.0 ! ! D123 D(10,9,18,20) -111.282 -DE/DX = 0.0 ! ! D124 D(11,9,18,4) -45.052 -DE/DX = 0.0 ! ! D125 D(11,9,18,7) 16.9788 -DE/DX = 0.0 ! ! D126 D(11,9,18,19) -133.3596 -DE/DX = 0.0 ! ! D127 D(11,9,18,20) 2.3069 -DE/DX = 0.0 ! ! D128 D(12,9,18,4) 89.1221 -DE/DX = 0.0 ! ! D129 D(12,9,18,7) 151.1529 -DE/DX = 0.0 ! ! D130 D(12,9,18,19) 0.8146 -DE/DX = 0.0 ! ! D131 D(12,9,18,20) 136.481 -DE/DX = 0.0 ! ! D132 D(9,10,16,13) -51.9876 -DE/DX = 0.0 ! ! D133 D(9,10,16,15) -14.4638 -DE/DX = 0.0 ! ! D134 D(23,10,16,13) -171.031 -DE/DX = 0.0 ! ! D135 D(23,10,16,15) -133.5071 -DE/DX = 0.0 ! ! D136 D(2,12,13,16) 76.6575 -DE/DX = 0.0 ! ! D137 D(2,12,13,22) 21.6633 -DE/DX = 0.0 ! ! D138 D(9,12,13,16) -50.2654 -DE/DX = 0.0 ! ! D139 D(9,12,13,22) -105.2596 -DE/DX = 0.0 ! ! D140 D(14,12,13,16) -168.3856 -DE/DX = 0.0 ! ! D141 D(14,12,13,22) 136.6201 -DE/DX = 0.0 ! ! D142 D(19,12,13,16) 34.9695 -DE/DX = 0.0 ! ! D143 D(19,12,13,22) -20.0248 -DE/DX = 0.0 ! ! D144 D(9,12,15,16) 35.5242 -DE/DX = 0.0 ! ! D145 D(9,12,15,22) 158.1934 -DE/DX = 0.0 ! ! D146 D(14,12,15,16) -123.9149 -DE/DX = 0.0 ! ! D147 D(14,12,15,22) -1.2457 -DE/DX = 0.0 ! ! D148 D(9,12,19,1) -88.7154 -DE/DX = 0.0 ! ! D149 D(9,12,19,8) -150.8577 -DE/DX = 0.0 ! ! D150 D(9,12,19,18) 0.8134 -DE/DX = 0.0 ! ! D151 D(9,12,19,21) -134.5466 -DE/DX = 0.0 ! ! D152 D(13,12,19,1) 159.1806 -DE/DX = 0.0 ! ! D153 D(13,12,19,8) 97.0383 -DE/DX = 0.0 ! ! D154 D(13,12,19,18) -111.2907 -DE/DX = 0.0 ! ! D155 D(13,12,19,21) 113.3493 -DE/DX = 0.0 ! ! D156 D(14,12,19,1) 46.3363 -DE/DX = 0.0 ! ! D157 D(14,12,19,8) -15.8059 -DE/DX = 0.0 ! ! D158 D(14,12,19,18) 135.8651 -DE/DX = 0.0 ! ! D159 D(14,12,19,21) 0.5051 -DE/DX = 0.0 ! ! D160 D(12,13,16,10) 52.4219 -DE/DX = 0.0 ! ! D161 D(12,13,16,17) 16.6535 -DE/DX = 0.0 ! ! D162 D(22,13,16,10) 169.5151 -DE/DX = 0.0 ! ! D163 D(22,13,16,17) 133.7466 -DE/DX = 0.0 ! ! D164 D(2,15,16,10) 5.8777 -DE/DX = 0.0 ! ! D165 D(2,15,16,17) -62.6349 -DE/DX = 0.0 ! ! D166 D(12,15,16,10) -11.714 -DE/DX = 0.0 ! ! D167 D(12,15,16,17) -80.2265 -DE/DX = 0.0 ! ! D168 D(19,15,16,10) 61.6447 -DE/DX = 0.0 ! ! D169 D(19,15,16,17) -6.8679 -DE/DX = 0.0 ! ! D170 D(22,15,16,10) -117.332 -DE/DX = 0.0 ! ! D171 D(22,15,16,17) 174.1555 -DE/DX = 0.0 ! ! D172 D(13,15,19,1) -16.0052 -DE/DX = 0.0 ! ! D173 D(13,15,19,8) -44.4832 -DE/DX = 0.0 ! ! D174 D(13,15,19,18) 88.1582 -DE/DX = 0.0 ! ! D175 D(13,15,19,21) -116.562 -DE/DX = 0.0 ! ! D176 D(16,15,19,1) -99.883 -DE/DX = 0.0 ! ! D177 D(16,15,19,8) -128.361 -DE/DX = 0.0 ! ! D178 D(16,15,19,18) 4.2804 -DE/DX = 0.0 ! ! D179 D(16,15,19,21) 159.5602 -DE/DX = 0.0 ! ! D180 D(22,15,19,1) 78.968 -DE/DX = 0.0 ! ! D181 D(22,15,19,8) 50.49 -DE/DX = 0.0 ! ! D182 D(22,15,19,18) -176.8687 -DE/DX = 0.0 ! ! D183 D(22,15,19,21) -21.5889 -DE/DX = 0.0 ! ! D184 D(13,16,17,3) -7.8102 -DE/DX = 0.0 ! ! D185 D(13,16,17,9) 10.4912 -DE/DX = 0.0 ! ! D186 D(13,16,17,18) -63.2371 -DE/DX = 0.0 ! ! D187 D(13,16,17,23) 115.7612 -DE/DX = 0.0 ! ! D188 D(15,16,17,3) 62.1567 -DE/DX = 0.0 ! ! D189 D(15,16,17,9) 80.4581 -DE/DX = 0.0 ! ! D190 D(15,16,17,18) 6.7298 -DE/DX = 0.0 ! ! D191 D(15,16,17,23) -174.2719 -DE/DX = 0.0 ! ! D192 D(10,17,18,4) 13.7171 -DE/DX = 0.0 ! ! D193 D(10,17,18,7) 43.2506 -DE/DX = 0.0 ! ! D194 D(10,17,18,19) -89.8618 -DE/DX = 0.0 ! ! D195 D(10,17,18,20) 114.9645 -DE/DX = 0.0 ! ! D196 D(16,17,18,4) 99.6896 -DE/DX = 0.0 ! ! D197 D(16,17,18,7) 129.2232 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) -3.8892 -DE/DX = 0.0 ! ! D199 D(16,17,18,20) -159.0629 -DE/DX = 0.0 ! ! D200 D(23,17,18,4) -79.1853 -DE/DX = 0.0 ! ! D201 D(23,17,18,7) -49.6517 -DE/DX = 0.0 ! ! D202 D(23,17,18,19) 177.2358 -DE/DX = 0.0 ! ! D203 D(23,17,18,20) 22.0622 -DE/DX = 0.0 ! ! D204 D(3,18,19,1) 24.4727 -DE/DX = 0.0 ! ! D205 D(3,18,19,2) -0.8916 -DE/DX = 0.0 ! ! D206 D(3,18,19,8) -0.797 -DE/DX = 0.0 ! ! D207 D(3,18,19,12) -28.0849 -DE/DX = 0.0 ! ! D208 D(3,18,19,15) -103.4829 -DE/DX = 0.0 ! ! D209 D(3,18,19,21) 103.3907 -DE/DX = 0.0 ! ! D210 D(4,18,19,1) -0.3469 -DE/DX = 0.0 ! ! D211 D(4,18,19,2) -25.7112 -DE/DX = 0.0 ! ! D212 D(4,18,19,8) -25.6166 -DE/DX = 0.0 ! ! D213 D(4,18,19,12) -52.9044 -DE/DX = 0.0 ! ! D214 D(4,18,19,15) -128.3025 -DE/DX = 0.0 ! ! D215 D(4,18,19,21) 78.5712 -DE/DX = 0.0 ! ! D216 D(7,18,19,1) 23.529 -DE/DX = 0.0 ! ! D217 D(7,18,19,2) -1.8353 -DE/DX = 0.0 ! ! D218 D(7,18,19,8) -1.7407 -DE/DX = 0.0 ! ! D219 D(7,18,19,12) -29.0286 -DE/DX = 0.0 ! ! D220 D(7,18,19,15) -104.4266 -DE/DX = 0.0 ! ! D221 D(7,18,19,21) 102.447 -DE/DX = 0.0 ! ! D222 D(9,18,19,1) 52.121 -DE/DX = 0.0 ! ! D223 D(9,18,19,2) 26.7567 -DE/DX = 0.0 ! ! D224 D(9,18,19,8) 26.8513 -DE/DX = 0.0 ! ! D225 D(9,18,19,12) -0.4366 -DE/DX = 0.0 ! ! D226 D(9,18,19,15) -75.8346 -DE/DX = 0.0 ! ! D227 D(9,18,19,21) 131.039 -DE/DX = 0.0 ! ! D228 D(17,18,19,1) 127.7185 -DE/DX = 0.0 ! ! D229 D(17,18,19,2) 102.3542 -DE/DX = 0.0 ! ! D230 D(17,18,19,8) 102.4488 -DE/DX = 0.0 ! ! D231 D(17,18,19,12) 75.1609 -DE/DX = 0.0 ! ! D232 D(17,18,19,15) -0.2371 -DE/DX = 0.0 ! ! D233 D(17,18,19,21) -153.3634 -DE/DX = 0.0 ! ! D234 D(20,18,19,1) -79.2858 -DE/DX = 0.0 ! ! D235 D(20,18,19,2) -104.6501 -DE/DX = 0.0 ! ! D236 D(20,18,19,8) -104.5555 -DE/DX = 0.0 ! ! D237 D(20,18,19,12) -131.8434 -DE/DX = 0.0 ! ! D238 D(20,18,19,15) 152.7586 -DE/DX = 0.0 ! ! D239 D(20,18,19,21) -0.3677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287995 -0.731482 -0.643769 2 6 0 -1.352218 -1.371136 0.126145 3 6 0 -1.392299 1.353780 0.087674 4 6 0 -2.307173 0.665564 -0.665027 5 1 0 -2.837271 -1.276910 -1.387041 6 1 0 -2.870175 1.172779 -1.424891 7 1 0 -1.278753 2.414032 -0.041545 8 1 0 -1.208894 -2.431072 0.028706 9 6 0 -0.955918 0.796049 1.431283 10 1 0 -0.013558 1.217662 1.745452 11 1 0 -1.694377 1.135720 2.149777 12 6 0 -0.926662 -0.762181 1.451239 13 1 0 0.033407 -1.138470 1.768873 14 1 0 -1.646405 -1.110817 2.184154 15 6 0 1.447736 -1.137028 -0.202514 16 8 0 1.966543 0.013169 0.393323 17 6 0 1.427897 1.151740 -0.207682 18 6 0 0.380715 0.683165 -1.145007 19 6 0 0.390666 -0.689937 -1.139081 20 1 0 0.067736 1.311507 -1.943672 21 1 0 0.081586 -1.329231 -1.930423 22 8 0 1.837709 -2.227608 0.075584 23 8 0 1.798071 2.249947 0.067567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370257 0.000000 3 C 2.384449 2.725482 0.000000 4 C 1.397340 2.384542 1.370108 0.000000 5 H 1.073149 2.122262 3.344138 2.139045 0.000000 6 H 2.138994 3.343862 2.122436 1.073141 2.450202 7 H 3.357901 3.789593 1.074116 2.122149 4.226392 8 H 2.122567 1.074012 3.789752 3.358071 2.447048 9 C 2.900624 2.560689 1.518808 2.497485 3.972354 10 H 3.831528 3.334072 2.160482 3.372817 4.899873 11 H 3.412143 3.239828 2.095487 2.918850 4.431261 12 C 2.498645 1.519144 2.559964 2.902215 3.459943 13 H 3.372741 2.161629 3.327217 3.828410 4.268460 14 H 2.924497 2.095164 3.245618 3.421985 3.768181 15 C 3.783498 2.828880 3.788685 4.190775 4.447915 16 O 4.441977 3.605809 3.629391 4.450885 5.283051 17 C 4.188622 3.769003 2.842809 3.794243 5.047860 18 C 3.061777 2.973052 2.261152 2.730464 3.775700 19 C 2.724387 2.258866 2.976688 3.056214 3.290228 20 H 3.378317 3.673825 2.501971 2.773512 3.930497 21 H 2.761829 2.507394 3.666552 3.359554 2.969466 22 O 4.447167 3.303291 4.822804 5.108718 4.989843 23 O 5.107921 4.799999 3.313907 4.460940 6.003416 6 7 8 9 10 6 H 0.000000 7 H 2.446831 0.000000 8 H 4.226173 4.846117 0.000000 9 C 3.458907 2.211632 3.527822 0.000000 10 H 4.267711 2.495071 4.205865 1.079122 0.000000 11 H 3.763260 2.570742 4.178115 1.084865 1.730707 12 C 3.974096 3.527138 2.210985 1.558632 2.200022 13 H 4.896201 4.197576 2.498461 2.198884 2.356717 14 H 4.442705 4.184909 2.565237 2.163267 2.877580 15 C 5.047154 4.479919 2.964067 3.490506 3.387406 16 O 5.295700 4.060197 4.023762 3.198600 2.683254 17 C 4.467155 2.991143 4.454783 2.914670 2.428347 18 C 3.299447 2.639576 3.688215 2.904583 2.965786 19 C 3.766229 3.691363 2.637019 3.260094 3.481790 20 H 2.986587 2.578116 4.418932 3.564251 3.691213 21 H 3.902372 4.407993 2.591829 4.110267 4.473005 22 O 5.998185 5.592037 3.053749 4.334140 4.252709 23 O 5.017992 3.083127 5.563747 3.399706 2.676361 11 12 13 14 15 11 H 0.000000 12 C 2.163185 0.000000 13 H 2.881365 1.078989 0.000000 14 H 2.247313 1.084777 1.730603 0.000000 15 C 4.535585 2.917735 2.426251 3.907758 0.000000 16 O 4.212789 3.176632 2.637314 4.186145 1.395399 17 C 3.912348 3.458188 3.331131 4.504595 2.288860 18 C 3.920002 3.246345 3.453935 4.290792 2.310828 19 C 4.300815 2.906945 2.963952 3.920547 1.481366 20 H 4.460075 4.100541 4.448208 5.083786 3.306260 21 H 5.087049 3.574039 3.704524 4.468042 2.211103 22 O 5.299989 3.417843 2.703508 4.222835 1.191126 23 O 4.215957 4.290878 4.182087 5.257289 3.415740 16 17 18 19 20 16 O 0.000000 17 C 1.395597 0.000000 18 C 2.308723 1.481462 0.000000 19 C 2.307815 2.309789 1.373150 0.000000 20 H 3.279131 2.211160 1.063314 2.181153 0.000000 21 H 3.279466 3.306904 2.180848 1.063227 2.640808 22 O 2.266857 3.415872 3.476387 2.435935 4.442470 23 O 2.266644 1.191154 2.435988 3.475587 2.814216 21 22 23 21 H 0.000000 22 O 2.813381 0.000000 23 O 4.443963 4.477738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288111 -0.731138 -0.643777 2 6 0 -1.352431 -1.370935 0.126137 3 6 0 -1.392097 1.353987 0.087666 4 6 0 -2.307075 0.665911 -0.665035 5 1 0 -2.837469 -1.276482 -1.387049 6 1 0 -2.870000 1.173211 -1.424899 7 1 0 -1.278389 2.414222 -0.041553 8 1 0 -1.209268 -2.430893 0.028698 9 6 0 -0.955801 0.796189 1.431275 10 1 0 -0.013376 1.217659 1.745444 11 1 0 -1.694208 1.135974 2.149769 12 6 0 -0.926782 -0.762044 1.451231 13 1 0 0.033229 -1.138480 1.768865 14 1 0 -1.646578 -1.110571 2.184146 15 6 0 1.447558 -1.137254 -0.202522 16 8 0 1.966541 0.012864 0.393315 17 6 0 1.428069 1.151517 -0.207690 18 6 0 0.380816 0.683102 -1.145015 19 6 0 0.390557 -0.690001 -1.139089 20 1 0 0.067932 1.311492 -1.943680 21 1 0 0.081379 -1.329249 -1.930431 22 8 0 1.837365 -2.227893 0.075576 23 8 0 1.798410 2.249668 0.067559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025007 0.9008343 0.6865819 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52369 -20.47528 -20.47477 -11.35479 -11.35387 Alpha occ. eigenvalues -- -11.22307 -11.22231 -11.22175 -11.22132 -11.19554 Alpha occ. eigenvalues -- -11.19505 -11.19406 -11.19369 -1.50656 -1.44274 Alpha occ. eigenvalues -- -1.39046 -1.17844 -1.11759 -1.04652 -1.04311 Alpha occ. eigenvalues -- -0.94130 -0.87693 -0.84851 -0.83769 -0.79473 Alpha occ. eigenvalues -- -0.73203 -0.70678 -0.69605 -0.69209 -0.65791 Alpha occ. eigenvalues -- -0.63641 -0.63093 -0.61807 -0.61489 -0.60928 Alpha occ. eigenvalues -- -0.57846 -0.57405 -0.57254 -0.51845 -0.51757 Alpha occ. eigenvalues -- -0.49793 -0.48475 -0.47217 -0.46044 -0.44073 Alpha occ. eigenvalues -- -0.35524 -0.32321 Alpha virt. eigenvalues -- 0.05817 0.09582 0.21746 0.22496 0.23859 Alpha virt. eigenvalues -- 0.27479 0.28355 0.28735 0.30194 0.30699 Alpha virt. eigenvalues -- 0.33300 0.33923 0.35532 0.36077 0.38311 Alpha virt. eigenvalues -- 0.38928 0.40569 0.41114 0.42106 0.44823 Alpha virt. eigenvalues -- 0.47682 0.49053 0.56528 0.57762 0.64786 Alpha virt. eigenvalues -- 0.67557 0.68335 0.72600 0.83607 0.88136 Alpha virt. eigenvalues -- 0.89041 0.90472 0.93511 0.94386 0.98036 Alpha virt. eigenvalues -- 0.98419 1.00149 1.01703 1.03197 1.03620 Alpha virt. eigenvalues -- 1.07201 1.07858 1.07993 1.10524 1.11768 Alpha virt. eigenvalues -- 1.13188 1.16330 1.18564 1.21665 1.23281 Alpha virt. eigenvalues -- 1.26227 1.26631 1.29436 1.29755 1.30167 Alpha virt. eigenvalues -- 1.32030 1.33755 1.34164 1.35395 1.38438 Alpha virt. eigenvalues -- 1.40044 1.42161 1.43180 1.50901 1.54292 Alpha virt. eigenvalues -- 1.60812 1.64326 1.70218 1.76918 1.77309 Alpha virt. eigenvalues -- 1.82448 1.88874 1.90568 1.93127 1.93698 Alpha virt. eigenvalues -- 1.96306 1.96598 2.00691 2.02871 2.09147 Alpha virt. eigenvalues -- 2.14257 2.16492 2.32374 2.43119 2.51558 Alpha virt. eigenvalues -- 2.64019 3.29797 3.57314 3.74247 3.96341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267155 0.441152 -0.103411 0.422083 0.404809 -0.034976 2 C 0.441152 5.467606 -0.041924 -0.103411 -0.036872 0.002526 3 C -0.103411 -0.041924 5.464792 0.441509 0.002526 -0.036791 4 C 0.422083 -0.103411 0.441509 5.267620 -0.034928 0.404828 5 H 0.404809 -0.036872 0.002526 -0.034928 0.422287 -0.001635 6 H -0.034976 0.002526 -0.036791 0.404828 -0.001635 0.422335 7 H 0.003164 0.000025 0.397415 -0.036557 -0.000032 -0.002024 8 H -0.036255 0.396854 0.000029 0.003161 -0.002018 -0.000032 9 C 0.009964 -0.063597 0.264105 -0.105807 -0.000001 0.001916 10 H -0.000269 0.002903 -0.042744 0.003863 0.000001 -0.000026 11 H 0.000193 0.003722 -0.053726 -0.002032 -0.000006 -0.000025 12 C -0.105425 0.263928 -0.063681 0.009955 0.001917 -0.000001 13 H 0.003815 -0.042685 0.002887 -0.000262 -0.000026 0.000001 14 H -0.001932 -0.053549 0.003734 0.000147 -0.000026 -0.000006 15 C -0.000004 -0.006122 0.001180 0.000287 -0.000020 0.000002 16 O -0.000013 -0.000495 -0.000396 -0.000014 0.000000 0.000000 17 C 0.000284 0.001224 -0.005280 0.000064 0.000002 -0.000019 18 C -0.030365 -0.019780 0.045994 -0.026633 -0.000006 0.000894 19 C -0.027081 0.046548 -0.019504 -0.030782 0.000887 -0.000005 20 H -0.000011 0.000604 -0.009635 -0.005083 0.000000 0.000133 21 H -0.005133 -0.009624 0.000609 -0.000012 0.000141 0.000001 22 O 0.000031 -0.000293 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000191 0.000030 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003164 -0.036255 0.009964 -0.000269 0.000193 -0.105425 2 C 0.000025 0.396854 -0.063597 0.002903 0.003722 0.263928 3 C 0.397415 0.000029 0.264105 -0.042744 -0.053726 -0.063681 4 C -0.036557 0.003161 -0.105807 0.003863 -0.002032 0.009955 5 H -0.000032 -0.002018 -0.000001 0.000001 -0.000006 0.001917 6 H -0.002024 -0.000032 0.001916 -0.000026 -0.000025 -0.000001 7 H 0.415489 0.000001 -0.032992 -0.000625 -0.000839 0.002203 8 H 0.000001 0.414898 0.002204 -0.000038 -0.000021 -0.033064 9 C -0.032992 0.002204 5.494954 0.379946 0.397070 0.219266 10 H -0.000625 -0.000038 0.379946 0.457546 -0.025286 -0.032720 11 H -0.000839 -0.000021 0.397070 -0.025286 0.472374 -0.043500 12 C 0.002203 -0.033064 0.219266 -0.032720 -0.043500 5.494767 13 H -0.000039 -0.000577 -0.032932 -0.004036 0.001892 0.380170 14 H -0.000021 -0.000904 -0.043427 0.001829 -0.006061 0.396592 15 C -0.000021 0.000799 0.002141 -0.000154 0.000004 -0.017720 16 O 0.000021 0.000023 0.000834 0.000296 0.000023 0.000859 17 C 0.000721 -0.000022 -0.018397 0.003082 0.000042 0.002094 18 C -0.009758 0.000456 -0.015590 -0.004759 0.001206 -0.002756 19 C 0.000435 -0.010029 -0.002506 0.000528 -0.000020 -0.015720 20 H 0.000216 -0.000007 0.000196 0.000036 0.000001 0.000015 21 H -0.000007 0.000216 0.000010 -0.000008 0.000001 0.000216 22 O 0.000000 0.001490 0.000035 -0.000007 0.000000 -0.002605 23 O 0.001303 0.000000 -0.002862 0.003336 -0.000019 0.000034 13 14 15 16 17 18 1 C 0.003815 -0.001932 -0.000004 -0.000013 0.000284 -0.030365 2 C -0.042685 -0.053549 -0.006122 -0.000495 0.001224 -0.019780 3 C 0.002887 0.003734 0.001180 -0.000396 -0.005280 0.045994 4 C -0.000262 0.000147 0.000287 -0.000014 0.000064 -0.026633 5 H -0.000026 -0.000026 -0.000020 0.000000 0.000002 -0.000006 6 H 0.000001 -0.000006 0.000002 0.000000 -0.000019 0.000894 7 H -0.000039 -0.000021 -0.000021 0.000021 0.000721 -0.009758 8 H -0.000577 -0.000904 0.000799 0.000023 -0.000022 0.000456 9 C -0.032932 -0.043427 0.002141 0.000834 -0.018397 -0.015590 10 H -0.004036 0.001829 -0.000154 0.000296 0.003082 -0.004759 11 H 0.001892 -0.006061 0.000004 0.000023 0.000042 0.001206 12 C 0.380170 0.396592 -0.017720 0.000859 0.002094 -0.002756 13 H 0.457216 -0.025131 0.002545 0.000918 -0.000217 0.000617 14 H -0.025131 0.472339 0.000026 0.000030 0.000004 -0.000018 15 C 0.002545 0.000026 4.407117 0.184247 -0.082153 -0.075123 16 O 0.000918 0.000030 0.184247 8.640036 0.185890 -0.104612 17 C -0.000217 0.000004 -0.082153 0.185890 4.406073 0.145584 18 C 0.000617 -0.000018 -0.075123 -0.104612 0.145584 5.966570 19 C -0.004758 0.001206 0.144452 -0.104073 -0.076032 0.186797 20 H -0.000008 0.000001 0.002247 0.001389 -0.025823 0.395261 21 H 0.000033 0.000002 -0.025771 0.001395 0.002265 -0.024540 22 O 0.002656 -0.000021 0.566024 -0.045033 -0.001288 0.003673 23 O -0.000011 0.000000 -0.001260 -0.045063 0.564743 -0.082016 19 20 21 22 23 1 C -0.027081 -0.000011 -0.005133 0.000031 0.000002 2 C 0.046548 0.000604 -0.009624 -0.000293 0.000001 3 C -0.019504 -0.009635 0.000609 0.000001 -0.000191 4 C -0.030782 -0.005083 -0.000012 0.000002 0.000030 5 H 0.000887 0.000000 0.000141 0.000000 0.000000 6 H -0.000005 0.000133 0.000001 0.000000 0.000000 7 H 0.000435 0.000216 -0.000007 0.000000 0.001303 8 H -0.010029 -0.000007 0.000216 0.001490 0.000000 9 C -0.002506 0.000196 0.000010 0.000035 -0.002862 10 H 0.000528 0.000036 -0.000008 -0.000007 0.003336 11 H -0.000020 0.000001 0.000001 0.000000 -0.000019 12 C -0.015720 0.000015 0.000216 -0.002605 0.000034 13 H -0.004758 -0.000008 0.000033 0.002656 -0.000011 14 H 0.001206 0.000001 0.000002 -0.000021 0.000000 15 C 0.144452 0.002247 -0.025771 0.566024 -0.001260 16 O -0.104073 0.001389 0.001395 -0.045033 -0.045063 17 C -0.076032 -0.025823 0.002265 -0.001288 0.564743 18 C 0.186797 0.395261 -0.024540 0.003673 -0.082016 19 C 5.968609 -0.024632 0.395158 -0.082192 0.003653 20 H -0.024632 0.378267 -0.000123 -0.000003 -0.000916 21 H 0.395158 -0.000123 0.378369 -0.000916 -0.000003 22 O -0.082192 -0.000003 -0.000916 8.141399 -0.000001 23 O 0.003653 -0.000916 -0.000003 -0.000001 8.142719 Mulliken atomic charges: 1 1 C -0.207778 2 C -0.248742 3 C -0.247498 4 C -0.208027 5 H 0.243001 6 H 0.242904 7 H 0.261922 8 H 0.262834 9 C -0.454528 10 H 0.257306 11 H 0.255007 12 C -0.454824 13 H 0.257931 14 H 0.255186 15 C 0.897275 16 O -0.716262 17 C 0.897160 18 C -0.351095 19 C -0.350940 20 H 0.287876 21 H 0.287721 22 O -0.582951 23 O -0.583478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035223 2 C 0.014092 3 C 0.014424 4 C 0.034878 9 C 0.057784 12 C 0.058294 15 C 0.897275 16 O -0.716262 17 C 0.897160 18 C -0.063220 19 C -0.063219 22 O -0.582951 23 O -0.583478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5212 Y= -0.0472 Z= -2.2018 Tot= 5.9442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9967 YY= -84.6327 ZZ= -70.1171 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7479 YY= -4.3838 ZZ= 10.1317 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4514 YYY= -0.6636 ZZZ= 1.7045 XYY= -30.7663 XXY= 0.5284 XXZ= -14.3873 XZZ= -0.5319 YZZ= 0.0500 YYZ= -5.9322 XYZ= -0.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4789 YYYY= -857.4415 ZZZZ= -408.7291 XXXY= 0.9690 XXXZ= 12.9545 YYYX= -0.3464 YYYZ= 0.0867 ZZZX= 7.5722 ZZZY= -0.1701 XXYY= -375.4251 XXZZ= -245.9689 YYZZ= -186.0590 XXYZ= 0.4282 YYXZ= 0.9930 ZZXY= -0.0768 N-N= 8.243052817359D+02 E-N=-3.065732264298D+03 KE= 6.044419855323D+02 1|1|UNPC-CHWS-267|FTS|RHF|3-21G|C10H10O3|AM5310|03-Dec-2012|0||# opt=( ts,modredundant) freq rhf/3-21g||Title Card Required||0,1|C,-2.2879951 864,-0.7314818587,-0.6437688453|C,-1.3522177917,-1.3711358156,0.126145 2337|C,-1.3922990155,1.3537801492,0.0876741803|C,-2.3071730505,0.66556 44898,-0.665027423|H,-2.8372709548,-1.2769098136,-1.3870412834|H,-2.87 01753275,1.1727785348,-1.4248913363|H,-1.2787528265,2.4140319197,-0.04 15453256|H,-1.2088936236,-2.4310719425,0.0287062689|C,-0.9559184081,0. 7960486668,1.4312828531|H,-0.0135577273,1.2176621597,1.7454517578|H,-1 .6943774195,1.1357204877,2.1497765713|C,-0.9266623172,-0.7621805779,1. 4512392948|H,0.0334065178,-1.1384699426,1.7688727816|H,-1.6464045412,- 1.1108170616,2.1841539247|C,1.4477355548,-1.1370281803,-0.2025143123|O ,1.9665428848,0.0131691471,0.3933232959|C,1.4278973822,1.1517401554,-0 .2076817242|C,0.3807154423,0.6831649021,-1.1450065555|C,0.3906659299,- 0.6899365164,-1.1390809213|H,0.0677360562,1.3115072028,-1.9436723379|H ,0.0815858085,-1.32923136,-1.9304231361|O,1.8377088672,-2.2276079817,0 .0755840436|O,1.7980707458,2.2499472358,0.0675669952||Version=EM64W-G0 9RevC.01|State=1-A|HF=-605.6035863|RMSD=6.650e-009|RMSF=8.221e-005|Dip ole=-2.1721971,-0.0189032,-0.8662508|Quadrupole=-4.2734052,-3.25926,7. 5326651,0.0102712,-1.5463419,0.0025894|PG=C01 [X(C10H10O3)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 13:10:58 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: H:\3rd year labs\computational\module 3\week 4\To Study the regioselectivity of the Diels Alder Reaction\GUESS_TS_TRIAL_1_D_twice.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2879951864,-0.7314818587,-0.6437688453 C,0,-1.3522177917,-1.3711358156,0.1261452337 C,0,-1.3922990155,1.3537801492,0.0876741803 C,0,-2.3071730505,0.6655644898,-0.665027423 H,0,-2.8372709548,-1.2769098136,-1.3870412834 H,0,-2.8701753275,1.1727785348,-1.4248913363 H,0,-1.2787528265,2.4140319197,-0.0415453256 H,0,-1.2088936236,-2.4310719425,0.0287062689 C,0,-0.9559184081,0.7960486668,1.4312828531 H,0,-0.0135577273,1.2176621597,1.7454517578 H,0,-1.6943774195,1.1357204877,2.1497765713 C,0,-0.9266623172,-0.7621805779,1.4512392948 H,0,0.0334065178,-1.1384699426,1.7688727816 H,0,-1.6464045412,-1.1108170616,2.1841539247 C,0,1.4477355548,-1.1370281803,-0.2025143123 O,0,1.9665428848,0.0131691471,0.3933232959 C,0,1.4278973822,1.1517401554,-0.2076817242 C,0,0.3807154423,0.6831649021,-1.1450065555 C,0,0.3906659299,-0.6899365164,-1.1390809213 H,0,0.0677360562,1.3115072028,-1.9436723379 H,0,0.0815858085,-1.32923136,-1.9304231361 O,0,1.8377088672,-2.2276079817,0.0755840436 O,0,1.7980707458,2.2499472358,0.0675669952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0731 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.7244 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.7618 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5191 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.8289 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.2589 calculate D2E/DX2 analytically ! ! R10 R(2,21) 2.5074 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.5188 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.8428 calculate D2E/DX2 analytically ! ! R15 R(3,18) 2.2612 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.502 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.0731 calculate D2E/DX2 analytically ! ! R18 R(4,18) 2.7305 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.7735 calculate D2E/DX2 analytically ! ! R20 R(7,18) 2.6396 calculate D2E/DX2 analytically ! ! R21 R(8,19) 2.637 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0791 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.5586 calculate D2E/DX2 analytically ! ! R25 R(9,17) 2.9147 calculate D2E/DX2 analytically ! ! R26 R(9,18) 2.9046 calculate D2E/DX2 analytically ! ! R27 R(10,16) 2.6833 calculate D2E/DX2 analytically ! ! R28 R(10,17) 2.4283 calculate D2E/DX2 analytically ! ! R29 R(10,23) 2.6764 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.079 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(12,15) 2.9177 calculate D2E/DX2 analytically ! ! R33 R(12,19) 2.9069 calculate D2E/DX2 analytically ! ! R34 R(13,15) 2.4263 calculate D2E/DX2 analytically ! ! R35 R(13,16) 2.6373 calculate D2E/DX2 analytically ! ! R36 R(13,22) 2.7035 calculate D2E/DX2 analytically ! ! R37 R(15,16) 1.3954 calculate D2E/DX2 analytically ! ! R38 R(15,19) 1.4814 calculate D2E/DX2 analytically ! ! R39 R(15,22) 1.1911 calculate D2E/DX2 analytically ! ! R40 R(16,17) 1.3956 calculate D2E/DX2 analytically ! ! R41 R(17,18) 1.4815 calculate D2E/DX2 analytically ! ! R42 R(17,23) 1.1912 calculate D2E/DX2 analytically ! ! R43 R(18,19) 1.3732 calculate D2E/DX2 analytically ! ! R44 R(18,20) 1.0633 calculate D2E/DX2 analytically ! ! R45 R(19,21) 1.0632 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9886 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0957 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3788 calculate D2E/DX2 analytically ! ! A4 A(4,1,19) 89.7411 calculate D2E/DX2 analytically ! ! A5 A(4,1,21) 102.7722 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 112.6484 calculate D2E/DX2 analytically ! ! A7 A(5,1,21) 90.371 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.0565 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 119.6226 calculate D2E/DX2 analytically ! ! A10 A(1,2,15) 124.8917 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 115.9352 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 86.5056 calculate D2E/DX2 analytically ! ! A13 A(8,2,21) 82.286 calculate D2E/DX2 analytically ! ! A14 A(12,2,21) 123.2674 calculate D2E/DX2 analytically ! ! A15 A(15,2,21) 48.4972 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 120.0212 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 119.5643 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 124.7259 calculate D2E/DX2 analytically ! ! A19 A(7,3,9) 116.0101 calculate D2E/DX2 analytically ! ! A20 A(7,3,17) 87.2937 calculate D2E/DX2 analytically ! ! A21 A(7,3,20) 81.7968 calculate D2E/DX2 analytically ! ! A22 A(9,3,20) 122.9819 calculate D2E/DX2 analytically ! ! A23 A(17,3,20) 48.3586 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 118.9915 calculate D2E/DX2 analytically ! ! A25 A(1,4,6) 119.3746 calculate D2E/DX2 analytically ! ! A26 A(1,4,18) 89.7484 calculate D2E/DX2 analytically ! ! A27 A(1,4,20) 103.1858 calculate D2E/DX2 analytically ! ! A28 A(3,4,6) 120.1259 calculate D2E/DX2 analytically ! ! A29 A(6,4,18) 112.8881 calculate D2E/DX2 analytically ! ! A30 A(6,4,20) 90.7287 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 111.4066 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 105.9823 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 112.5719 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 106.2174 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 111.7453 calculate D2E/DX2 analytically ! ! A36 A(10,9,18) 82.6201 calculate D2E/DX2 analytically ! ! A37 A(11,9,12) 108.5007 calculate D2E/DX2 analytically ! ! A38 A(11,9,17) 152.9894 calculate D2E/DX2 analytically ! ! A39 A(11,9,18) 155.9012 calculate D2E/DX2 analytically ! ! A40 A(12,9,17) 96.5374 calculate D2E/DX2 analytically ! ! A41 A(12,9,18) 87.9292 calculate D2E/DX2 analytically ! ! A42 A(9,10,16) 108.8042 calculate D2E/DX2 analytically ! ! A43 A(9,10,23) 124.0066 calculate D2E/DX2 analytically ! ! A44 A(16,10,23) 50.0369 calculate D2E/DX2 analytically ! ! A45 A(2,12,9) 112.6018 calculate D2E/DX2 analytically ! ! A46 A(2,12,13) 111.4837 calculate D2E/DX2 analytically ! ! A47 A(2,12,14) 105.9405 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 111.6616 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 108.512 calculate D2E/DX2 analytically ! ! A50 A(9,12,15) 97.8429 calculate D2E/DX2 analytically ! ! A51 A(9,12,19) 88.4099 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 106.2238 calculate D2E/DX2 analytically ! ! A53 A(13,12,19) 82.4011 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 151.8354 calculate D2E/DX2 analytically ! ! A55 A(14,12,19) 155.6031 calculate D2E/DX2 analytically ! ! A56 A(12,13,16) 110.2661 calculate D2E/DX2 analytically ! ! A57 A(12,13,22) 123.3637 calculate D2E/DX2 analytically ! ! A58 A(16,13,22) 50.2116 calculate D2E/DX2 analytically ! ! A59 A(2,15,13) 47.8236 calculate D2E/DX2 analytically ! ! A60 A(2,15,16) 112.7432 calculate D2E/DX2 analytically ! ! A61 A(2,15,22) 102.7769 calculate D2E/DX2 analytically ! ! A62 A(12,15,16) 87.4004 calculate D2E/DX2 analytically ! ! A63 A(12,15,22) 104.5797 calculate D2E/DX2 analytically ! ! A64 A(13,15,19) 95.6193 calculate D2E/DX2 analytically ! ! A65 A(16,15,19) 106.6483 calculate D2E/DX2 analytically ! ! A66 A(16,15,22) 122.2272 calculate D2E/DX2 analytically ! ! A67 A(19,15,22) 131.1147 calculate D2E/DX2 analytically ! ! A68 A(10,16,13) 52.5752 calculate D2E/DX2 analytically ! ! A69 A(10,16,15) 108.1085 calculate D2E/DX2 analytically ! ! A70 A(13,16,17) 107.3348 calculate D2E/DX2 analytically ! ! A71 A(15,16,17) 110.1871 calculate D2E/DX2 analytically ! ! A72 A(3,17,10) 47.595 calculate D2E/DX2 analytically ! ! A73 A(3,17,16) 113.3365 calculate D2E/DX2 analytically ! ! A74 A(3,17,23) 102.6364 calculate D2E/DX2 analytically ! ! A75 A(9,17,16) 88.5071 calculate D2E/DX2 analytically ! ! A76 A(9,17,23) 103.6943 calculate D2E/DX2 analytically ! ! A77 A(10,17,18) 95.6174 calculate D2E/DX2 analytically ! ! A78 A(16,17,18) 106.6932 calculate D2E/DX2 analytically ! ! A79 A(16,17,23) 122.189 calculate D2E/DX2 analytically ! ! A80 A(18,17,23) 131.1082 calculate D2E/DX2 analytically ! ! A81 A(3,18,19) 107.4516 calculate D2E/DX2 analytically ! ! A82 A(4,18,7) 46.5166 calculate D2E/DX2 analytically ! ! A83 A(4,18,9) 52.5064 calculate D2E/DX2 analytically ! ! A84 A(4,18,17) 125.9199 calculate D2E/DX2 analytically ! ! A85 A(4,18,19) 89.9959 calculate D2E/DX2 analytically ! ! A86 A(7,18,9) 46.718 calculate D2E/DX2 analytically ! ! A87 A(7,18,17) 88.4236 calculate D2E/DX2 analytically ! ! A88 A(7,18,19) 131.1829 calculate D2E/DX2 analytically ! ! A89 A(7,18,20) 75.0162 calculate D2E/DX2 analytically ! ! A90 A(9,18,19) 92.199 calculate D2E/DX2 analytically ! ! A91 A(9,18,20) 120.5173 calculate D2E/DX2 analytically ! ! A92 A(17,18,19) 107.9646 calculate D2E/DX2 analytically ! ! A93 A(17,18,20) 119.7609 calculate D2E/DX2 analytically ! ! A94 A(19,18,20) 126.604 calculate D2E/DX2 analytically ! ! A95 A(1,19,8) 46.6086 calculate D2E/DX2 analytically ! ! A96 A(1,19,12) 52.5591 calculate D2E/DX2 analytically ! ! A97 A(1,19,15) 125.5952 calculate D2E/DX2 analytically ! ! A98 A(1,19,18) 90.5104 calculate D2E/DX2 analytically ! ! A99 A(2,19,18) 107.3605 calculate D2E/DX2 analytically ! ! A100 A(8,19,12) 46.6937 calculate D2E/DX2 analytically ! ! A101 A(8,19,15) 87.3397 calculate D2E/DX2 analytically ! ! A102 A(8,19,18) 131.1291 calculate D2E/DX2 analytically ! ! A103 A(8,19,21) 75.8929 calculate D2E/DX2 analytically ! ! A104 A(12,19,18) 91.4562 calculate D2E/DX2 analytically ! ! A105 A(12,19,21) 121.1003 calculate D2E/DX2 analytically ! ! A106 A(15,19,18) 108.0411 calculate D2E/DX2 analytically ! ! A107 A(15,19,21) 119.7704 calculate D2E/DX2 analytically ! ! A108 A(18,19,21) 126.5795 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.4958 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.9568 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -60.9717 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -3.7178 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -159.2652 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 104.8063 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1918 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.8249 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,18) 49.4752 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) 67.3795 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.0732 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0565 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,18) -116.4062 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,20) -98.5019 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,3) -50.0097 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,6) 116.0069 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,18) -0.3427 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) 17.5616 calculate D2E/DX2 analytically ! ! D19 D(21,1,4,3) -68.3008 calculate D2E/DX2 analytically ! ! D20 D(21,1,4,6) 97.7158 calculate D2E/DX2 analytically ! ! D21 D(21,1,4,18) -18.6338 calculate D2E/DX2 analytically ! ! D22 D(21,1,4,20) -0.7295 calculate D2E/DX2 analytically ! ! D23 D(4,1,19,8) 154.4185 calculate D2E/DX2 analytically ! ! D24 D(4,1,19,12) 92.1248 calculate D2E/DX2 analytically ! ! D25 D(4,1,19,15) 113.4654 calculate D2E/DX2 analytically ! ! D26 D(4,1,19,18) 0.6816 calculate D2E/DX2 analytically ! ! D27 D(5,1,19,8) -83.5967 calculate D2E/DX2 analytically ! ! D28 D(5,1,19,12) -145.8905 calculate D2E/DX2 analytically ! ! D29 D(5,1,19,15) -124.5499 calculate D2E/DX2 analytically ! ! D30 D(5,1,19,18) 122.6663 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,9) -32.524 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,13) -158.932 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,14) 85.9379 calculate D2E/DX2 analytically ! ! D34 D(8,2,12,9) 170.9544 calculate D2E/DX2 analytically ! ! D35 D(8,2,12,13) 44.5463 calculate D2E/DX2 analytically ! ! D36 D(8,2,12,14) -70.5837 calculate D2E/DX2 analytically ! ! D37 D(21,2,12,9) 72.8747 calculate D2E/DX2 analytically ! ! D38 D(21,2,12,13) -53.5333 calculate D2E/DX2 analytically ! ! D39 D(21,2,12,14) -168.6634 calculate D2E/DX2 analytically ! ! D40 D(1,2,15,13) 136.7557 calculate D2E/DX2 analytically ! ! D41 D(1,2,15,16) 81.4779 calculate D2E/DX2 analytically ! ! D42 D(1,2,15,22) -145.0516 calculate D2E/DX2 analytically ! ! D43 D(8,2,15,13) -98.5517 calculate D2E/DX2 analytically ! ! D44 D(8,2,15,16) -153.8295 calculate D2E/DX2 analytically ! ! D45 D(8,2,15,22) -20.359 calculate D2E/DX2 analytically ! ! D46 D(21,2,15,13) 178.6597 calculate D2E/DX2 analytically ! ! D47 D(21,2,15,16) 123.3819 calculate D2E/DX2 analytically ! ! D48 D(21,2,15,22) -103.1476 calculate D2E/DX2 analytically ! ! D49 D(19,2,21,1) -109.6576 calculate D2E/DX2 analytically ! ! D50 D(7,3,4,1) 169.545 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,6) 3.6358 calculate D2E/DX2 analytically ! ! D52 D(9,3,4,1) -34.939 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,6) 159.1517 calculate D2E/DX2 analytically ! ! D54 D(17,3,4,1) 60.024 calculate D2E/DX2 analytically ! ! D55 D(17,3,4,6) -105.8853 calculate D2E/DX2 analytically ! ! D56 D(4,3,9,10) 159.6436 calculate D2E/DX2 analytically ! ! D57 D(4,3,9,11) -85.2488 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,12) 33.2092 calculate D2E/DX2 analytically ! ! D59 D(7,3,9,10) -43.8895 calculate D2E/DX2 analytically ! ! D60 D(7,3,9,11) 71.2181 calculate D2E/DX2 analytically ! ! D61 D(7,3,9,12) -170.324 calculate D2E/DX2 analytically ! ! D62 D(20,3,9,10) 53.4295 calculate D2E/DX2 analytically ! ! D63 D(20,3,9,11) 168.5371 calculate D2E/DX2 analytically ! ! D64 D(20,3,9,12) -73.005 calculate D2E/DX2 analytically ! ! D65 D(4,3,17,10) -136.9232 calculate D2E/DX2 analytically ! ! D66 D(4,3,17,16) -79.22 calculate D2E/DX2 analytically ! ! D67 D(4,3,17,23) 147.0468 calculate D2E/DX2 analytically ! ! D68 D(7,3,17,10) 97.8606 calculate D2E/DX2 analytically ! ! D69 D(7,3,17,16) 155.5637 calculate D2E/DX2 analytically ! ! D70 D(7,3,17,23) 21.8306 calculate D2E/DX2 analytically ! ! D71 D(20,3,17,10) 179.285 calculate D2E/DX2 analytically ! ! D72 D(20,3,17,16) -123.0118 calculate D2E/DX2 analytically ! ! D73 D(20,3,17,23) 103.2551 calculate D2E/DX2 analytically ! ! D74 D(1,4,18,7) -154.4926 calculate D2E/DX2 analytically ! ! D75 D(1,4,18,9) -92.095 calculate D2E/DX2 analytically ! ! D76 D(1,4,18,17) -111.7033 calculate D2E/DX2 analytically ! ! D77 D(1,4,18,19) 0.68 calculate D2E/DX2 analytically ! ! D78 D(6,4,18,7) 83.4621 calculate D2E/DX2 analytically ! ! D79 D(6,4,18,9) 145.8597 calculate D2E/DX2 analytically ! ! D80 D(6,4,18,17) 126.2514 calculate D2E/DX2 analytically ! ! D81 D(6,4,18,19) -121.3653 calculate D2E/DX2 analytically ! ! D82 D(18,4,20,3) -61.8346 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,16) -77.7786 calculate D2E/DX2 analytically ! ! D84 D(3,9,10,23) -23.8476 calculate D2E/DX2 analytically ! ! D85 D(11,9,10,16) 167.2591 calculate D2E/DX2 analytically ! ! D86 D(11,9,10,23) -138.81 calculate D2E/DX2 analytically ! ! D87 D(12,9,10,16) 49.1081 calculate D2E/DX2 analytically ! ! D88 D(12,9,10,23) 103.0391 calculate D2E/DX2 analytically ! ! D89 D(18,9,10,16) -35.6771 calculate D2E/DX2 analytically ! ! D90 D(18,9,10,23) 18.2539 calculate D2E/DX2 analytically ! ! D91 D(3,9,12,2) -0.4755 calculate D2E/DX2 analytically ! ! D92 D(3,9,12,13) 125.837 calculate D2E/DX2 analytically ! ! D93 D(3,9,12,14) -117.4188 calculate D2E/DX2 analytically ! ! D94 D(3,9,12,15) 72.6493 calculate D2E/DX2 analytically ! ! D95 D(3,9,12,19) 44.659 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,2) -126.728 calculate D2E/DX2 analytically ! ! D97 D(10,9,12,13) -0.4155 calculate D2E/DX2 analytically ! ! D98 D(10,9,12,14) 116.3288 calculate D2E/DX2 analytically ! ! D99 D(10,9,12,15) -53.6031 calculate D2E/DX2 analytically ! ! D100 D(10,9,12,19) -81.5935 calculate D2E/DX2 analytically ! ! D101 D(11,9,12,2) 116.4944 calculate D2E/DX2 analytically ! ! D102 D(11,9,12,13) -117.193 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,14) -0.4488 calculate D2E/DX2 analytically ! ! D104 D(11,9,12,15) -170.3807 calculate D2E/DX2 analytically ! ! D105 D(11,9,12,19) 161.629 calculate D2E/DX2 analytically ! ! D106 D(17,9,12,2) -73.7787 calculate D2E/DX2 analytically ! ! D107 D(17,9,12,13) 52.5339 calculate D2E/DX2 analytically ! ! D108 D(17,9,12,14) 169.2781 calculate D2E/DX2 analytically ! ! D109 D(17,9,12,15) -0.6538 calculate D2E/DX2 analytically ! ! D110 D(17,9,12,19) -28.6441 calculate D2E/DX2 analytically ! ! D111 D(18,9,12,2) -45.5173 calculate D2E/DX2 analytically ! ! D112 D(18,9,12,13) 80.7952 calculate D2E/DX2 analytically ! ! D113 D(18,9,12,14) -162.4606 calculate D2E/DX2 analytically ! ! D114 D(18,9,12,15) 27.6076 calculate D2E/DX2 analytically ! ! D115 D(18,9,12,19) -0.3828 calculate D2E/DX2 analytically ! ! D116 D(11,9,17,16) 124.3484 calculate D2E/DX2 analytically ! ! D117 D(11,9,17,23) 1.5192 calculate D2E/DX2 analytically ! ! D118 D(12,9,17,16) -33.7884 calculate D2E/DX2 analytically ! ! D119 D(12,9,17,23) -156.6176 calculate D2E/DX2 analytically ! ! D120 D(10,9,18,4) -158.6415 calculate D2E/DX2 analytically ! ! D121 D(10,9,18,7) -96.6052 calculate D2E/DX2 analytically ! ! D122 D(10,9,18,19) 113.0516 calculate D2E/DX2 analytically ! ! D123 D(10,9,18,20) -111.2801 calculate D2E/DX2 analytically ! ! D124 D(11,9,18,4) -45.0544 calculate D2E/DX2 analytically ! ! D125 D(11,9,18,7) 16.9819 calculate D2E/DX2 analytically ! ! D126 D(11,9,18,19) -133.3613 calculate D2E/DX2 analytically ! ! D127 D(11,9,18,20) 2.307 calculate D2E/DX2 analytically ! ! D128 D(12,9,18,4) 89.1175 calculate D2E/DX2 analytically ! ! D129 D(12,9,18,7) 151.1538 calculate D2E/DX2 analytically ! ! D130 D(12,9,18,19) 0.8107 calculate D2E/DX2 analytically ! ! D131 D(12,9,18,20) 136.479 calculate D2E/DX2 analytically ! ! D132 D(9,10,16,13) -51.9867 calculate D2E/DX2 analytically ! ! D133 D(9,10,16,15) -14.4625 calculate D2E/DX2 analytically ! ! D134 D(23,10,16,13) -171.032 calculate D2E/DX2 analytically ! ! D135 D(23,10,16,15) -133.5078 calculate D2E/DX2 analytically ! ! D136 D(2,12,13,16) 76.6583 calculate D2E/DX2 analytically ! ! D137 D(2,12,13,22) 21.6644 calculate D2E/DX2 analytically ! ! D138 D(9,12,13,16) -50.2634 calculate D2E/DX2 analytically ! ! D139 D(9,12,13,22) -105.2573 calculate D2E/DX2 analytically ! ! D140 D(14,12,13,16) -168.3864 calculate D2E/DX2 analytically ! ! D141 D(14,12,13,22) 136.6196 calculate D2E/DX2 analytically ! ! D142 D(19,12,13,16) 34.9694 calculate D2E/DX2 analytically ! ! D143 D(19,12,13,22) -20.0246 calculate D2E/DX2 analytically ! ! D144 D(9,12,15,16) 35.5239 calculate D2E/DX2 analytically ! ! D145 D(9,12,15,22) 158.1926 calculate D2E/DX2 analytically ! ! D146 D(14,12,15,16) -123.9147 calculate D2E/DX2 analytically ! ! D147 D(14,12,15,22) -1.2461 calculate D2E/DX2 analytically ! ! D148 D(9,12,19,1) -88.7184 calculate D2E/DX2 analytically ! ! D149 D(9,12,19,8) -150.8597 calculate D2E/DX2 analytically ! ! D150 D(9,12,19,18) 0.8094 calculate D2E/DX2 analytically ! ! D151 D(9,12,19,21) -134.5505 calculate D2E/DX2 analytically ! ! D152 D(13,12,19,1) 159.1806 calculate D2E/DX2 analytically ! ! D153 D(13,12,19,8) 97.0393 calculate D2E/DX2 analytically ! ! D154 D(13,12,19,18) -111.2916 calculate D2E/DX2 analytically ! ! D155 D(13,12,19,21) 113.3485 calculate D2E/DX2 analytically ! ! D156 D(14,12,19,1) 46.3348 calculate D2E/DX2 analytically ! ! D157 D(14,12,19,8) -15.8065 calculate D2E/DX2 analytically ! ! D158 D(14,12,19,18) 135.8626 calculate D2E/DX2 analytically ! ! D159 D(14,12,19,21) 0.5027 calculate D2E/DX2 analytically ! ! D160 D(12,13,16,10) 52.4226 calculate D2E/DX2 analytically ! ! D161 D(12,13,16,17) 16.6554 calculate D2E/DX2 analytically ! ! D162 D(22,13,16,10) 169.5144 calculate D2E/DX2 analytically ! ! D163 D(22,13,16,17) 133.7471 calculate D2E/DX2 analytically ! ! D164 D(2,15,16,10) 5.8773 calculate D2E/DX2 analytically ! ! D165 D(2,15,16,17) -62.6349 calculate D2E/DX2 analytically ! ! D166 D(12,15,16,10) -11.7144 calculate D2E/DX2 analytically ! ! D167 D(12,15,16,17) -80.2265 calculate D2E/DX2 analytically ! ! D168 D(19,15,16,10) 61.6426 calculate D2E/DX2 analytically ! ! D169 D(19,15,16,17) -6.8696 calculate D2E/DX2 analytically ! ! D170 D(22,15,16,10) -117.3343 calculate D2E/DX2 analytically ! ! D171 D(22,15,16,17) 174.1535 calculate D2E/DX2 analytically ! ! D172 D(13,15,19,1) -16.0062 calculate D2E/DX2 analytically ! ! D173 D(13,15,19,8) -44.4834 calculate D2E/DX2 analytically ! ! D174 D(13,15,19,18) 88.156 calculate D2E/DX2 analytically ! ! D175 D(13,15,19,21) -116.5642 calculate D2E/DX2 analytically ! ! D176 D(16,15,19,1) -99.8848 calculate D2E/DX2 analytically ! ! D177 D(16,15,19,8) -128.362 calculate D2E/DX2 analytically ! ! D178 D(16,15,19,18) 4.2774 calculate D2E/DX2 analytically ! ! D179 D(16,15,19,21) 159.5572 calculate D2E/DX2 analytically ! ! D180 D(22,15,19,1) 78.9664 calculate D2E/DX2 analytically ! ! D181 D(22,15,19,8) 50.4892 calculate D2E/DX2 analytically ! ! D182 D(22,15,19,18) -176.8714 calculate D2E/DX2 analytically ! ! D183 D(22,15,19,21) -21.5916 calculate D2E/DX2 analytically ! ! D184 D(13,16,17,3) -7.8159 calculate D2E/DX2 analytically ! ! D185 D(13,16,17,9) 10.4899 calculate D2E/DX2 analytically ! ! D186 D(13,16,17,18) -63.2306 calculate D2E/DX2 analytically ! ! D187 D(13,16,17,23) 115.7635 calculate D2E/DX2 analytically ! ! D188 D(15,16,17,3) 62.1498 calculate D2E/DX2 analytically ! ! D189 D(15,16,17,9) 80.4556 calculate D2E/DX2 analytically ! ! D190 D(15,16,17,18) 6.7352 calculate D2E/DX2 analytically ! ! D191 D(15,16,17,23) -174.2707 calculate D2E/DX2 analytically ! ! D192 D(10,17,18,4) 13.7131 calculate D2E/DX2 analytically ! ! D193 D(10,17,18,7) 43.2558 calculate D2E/DX2 analytically ! ! D194 D(10,17,18,19) -89.866 calculate D2E/DX2 analytically ! ! D195 D(10,17,18,20) 114.9748 calculate D2E/DX2 analytically ! ! D196 D(16,17,18,4) 99.6827 calculate D2E/DX2 analytically ! ! D197 D(16,17,18,7) 129.2254 calculate D2E/DX2 analytically ! ! D198 D(16,17,18,19) -3.8964 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,20) -159.0556 calculate D2E/DX2 analytically ! ! D200 D(23,17,18,4) -79.1874 calculate D2E/DX2 analytically ! ! D201 D(23,17,18,7) -49.6447 calculate D2E/DX2 analytically ! ! D202 D(23,17,18,19) 177.2335 calculate D2E/DX2 analytically ! ! D203 D(23,17,18,20) 22.0743 calculate D2E/DX2 analytically ! ! D204 D(3,18,19,1) 24.474 calculate D2E/DX2 analytically ! ! D205 D(3,18,19,2) -0.8914 calculate D2E/DX2 analytically ! ! D206 D(3,18,19,8) -0.7967 calculate D2E/DX2 analytically ! ! D207 D(3,18,19,12) -28.0855 calculate D2E/DX2 analytically ! ! D208 D(3,18,19,15) -103.4836 calculate D2E/DX2 analytically ! ! D209 D(3,18,19,21) 103.3906 calculate D2E/DX2 analytically ! ! D210 D(4,18,19,1) -0.3488 calculate D2E/DX2 analytically ! ! D211 D(4,18,19,2) -25.7142 calculate D2E/DX2 analytically ! ! D212 D(4,18,19,8) -25.6194 calculate D2E/DX2 analytically ! ! D213 D(4,18,19,12) -52.9083 calculate D2E/DX2 analytically ! ! D214 D(4,18,19,15) -128.3063 calculate D2E/DX2 analytically ! ! D215 D(4,18,19,21) 78.5679 calculate D2E/DX2 analytically ! ! D216 D(7,18,19,1) 23.53 calculate D2E/DX2 analytically ! ! D217 D(7,18,19,2) -1.8354 calculate D2E/DX2 analytically ! ! D218 D(7,18,19,8) -1.7407 calculate D2E/DX2 analytically ! ! D219 D(7,18,19,12) -29.0295 calculate D2E/DX2 analytically ! ! D220 D(7,18,19,15) -104.4276 calculate D2E/DX2 analytically ! ! D221 D(7,18,19,21) 102.4466 calculate D2E/DX2 analytically ! ! D222 D(9,18,19,1) 52.125 calculate D2E/DX2 analytically ! ! D223 D(9,18,19,2) 26.7596 calculate D2E/DX2 analytically ! ! D224 D(9,18,19,8) 26.8543 calculate D2E/DX2 analytically ! ! D225 D(9,18,19,12) -0.4345 calculate D2E/DX2 analytically ! ! D226 D(9,18,19,15) -75.8325 calculate D2E/DX2 analytically ! ! D227 D(9,18,19,21) 131.0417 calculate D2E/DX2 analytically ! ! D228 D(17,18,19,1) 127.7265 calculate D2E/DX2 analytically ! ! D229 D(17,18,19,2) 102.3612 calculate D2E/DX2 analytically ! ! D230 D(17,18,19,8) 102.4559 calculate D2E/DX2 analytically ! ! D231 D(17,18,19,12) 75.167 calculate D2E/DX2 analytically ! ! D232 D(17,18,19,15) -0.231 calculate D2E/DX2 analytically ! ! D233 D(17,18,19,21) -153.3568 calculate D2E/DX2 analytically ! ! D234 D(20,18,19,1) -79.2924 calculate D2E/DX2 analytically ! ! D235 D(20,18,19,2) -104.6578 calculate D2E/DX2 analytically ! ! D236 D(20,18,19,8) -104.5631 calculate D2E/DX2 analytically ! ! D237 D(20,18,19,12) -131.8519 calculate D2E/DX2 analytically ! ! D238 D(20,18,19,15) 152.75 calculate D2E/DX2 analytically ! ! D239 D(20,18,19,21) -0.3757 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 -2.287995 -0.731482 -0.643769 2 6 0 -1.352218 -1.371136 0.126145 3 6 0 -1.392299 1.353780 0.087674 4 6 0 -2.307173 0.665564 -0.665027 5 1 0 -2.837271 -1.276910 -1.387041 6 1 0 -2.870175 1.172779 -1.424891 7 1 0 -1.278753 2.414032 -0.041545 8 1 0 -1.208894 -2.431072 0.028706 9 6 0 -0.955918 0.796049 1.431283 10 1 0 -0.013558 1.217662 1.745452 11 1 0 -1.694377 1.135720 2.149777 12 6 0 -0.926662 -0.762181 1.451239 13 1 0 0.033407 -1.138470 1.768873 14 1 0 -1.646405 -1.110817 2.184154 15 6 0 1.447736 -1.137028 -0.202514 16 8 0 1.966543 0.013169 0.393323 17 6 0 1.427897 1.151740 -0.207682 18 6 0 0.380715 0.683165 -1.145007 19 6 0 0.390666 -0.689937 -1.139081 20 1 0 0.067736 1.311507 -1.943672 21 1 0 0.081586 -1.329231 -1.930423 22 8 0 1.837709 -2.227608 0.075584 23 8 0 1.798071 2.249947 0.067567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370257 0.000000 3 C 2.384449 2.725482 0.000000 4 C 1.397340 2.384542 1.370108 0.000000 5 H 1.073149 2.122262 3.344138 2.139045 0.000000 6 H 2.138994 3.343862 2.122436 1.073141 2.450202 7 H 3.357901 3.789593 1.074116 2.122149 4.226392 8 H 2.122567 1.074012 3.789752 3.358071 2.447048 9 C 2.900624 2.560689 1.518808 2.497485 3.972354 10 H 3.831528 3.334072 2.160482 3.372817 4.899873 11 H 3.412143 3.239828 2.095487 2.918850 4.431261 12 C 2.498645 1.519144 2.559964 2.902215 3.459943 13 H 3.372741 2.161629 3.327217 3.828410 4.268460 14 H 2.924497 2.095164 3.245618 3.421985 3.768181 15 C 3.783498 2.828880 3.788685 4.190775 4.447915 16 O 4.441977 3.605809 3.629391 4.450885 5.283051 17 C 4.188622 3.769003 2.842809 3.794243 5.047860 18 C 3.061777 2.973052 2.261152 2.730464 3.775700 19 C 2.724387 2.258866 2.976688 3.056214 3.290228 20 H 3.378317 3.673825 2.501971 2.773512 3.930497 21 H 2.761829 2.507394 3.666552 3.359554 2.969466 22 O 4.447167 3.303291 4.822804 5.108718 4.989843 23 O 5.107921 4.799999 3.313907 4.460940 6.003416 6 7 8 9 10 6 H 0.000000 7 H 2.446831 0.000000 8 H 4.226173 4.846117 0.000000 9 C 3.458907 2.211632 3.527822 0.000000 10 H 4.267711 2.495071 4.205865 1.079122 0.000000 11 H 3.763260 2.570742 4.178115 1.084865 1.730707 12 C 3.974096 3.527138 2.210985 1.558632 2.200022 13 H 4.896201 4.197576 2.498461 2.198884 2.356717 14 H 4.442705 4.184909 2.565237 2.163267 2.877580 15 C 5.047154 4.479919 2.964067 3.490506 3.387406 16 O 5.295700 4.060197 4.023762 3.198600 2.683254 17 C 4.467155 2.991143 4.454783 2.914670 2.428347 18 C 3.299447 2.639576 3.688215 2.904583 2.965786 19 C 3.766229 3.691363 2.637019 3.260094 3.481790 20 H 2.986587 2.578116 4.418932 3.564251 3.691213 21 H 3.902372 4.407993 2.591829 4.110267 4.473005 22 O 5.998185 5.592037 3.053749 4.334140 4.252709 23 O 5.017992 3.083127 5.563747 3.399706 2.676361 11 12 13 14 15 11 H 0.000000 12 C 2.163185 0.000000 13 H 2.881365 1.078989 0.000000 14 H 2.247313 1.084777 1.730603 0.000000 15 C 4.535585 2.917735 2.426251 3.907758 0.000000 16 O 4.212789 3.176632 2.637314 4.186145 1.395399 17 C 3.912348 3.458188 3.331131 4.504595 2.288860 18 C 3.920002 3.246345 3.453935 4.290792 2.310828 19 C 4.300815 2.906945 2.963952 3.920547 1.481366 20 H 4.460075 4.100541 4.448208 5.083786 3.306260 21 H 5.087049 3.574039 3.704524 4.468042 2.211103 22 O 5.299989 3.417843 2.703508 4.222835 1.191126 23 O 4.215957 4.290878 4.182087 5.257289 3.415740 16 17 18 19 20 16 O 0.000000 17 C 1.395597 0.000000 18 C 2.308723 1.481462 0.000000 19 C 2.307815 2.309789 1.373150 0.000000 20 H 3.279131 2.211160 1.063314 2.181153 0.000000 21 H 3.279466 3.306904 2.180848 1.063227 2.640808 22 O 2.266857 3.415872 3.476387 2.435935 4.442470 23 O 2.266644 1.191154 2.435988 3.475587 2.814216 21 22 23 21 H 0.000000 22 O 2.813381 0.000000 23 O 4.443963 4.477738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288111 -0.731138 -0.643777 2 6 0 -1.352431 -1.370935 0.126137 3 6 0 -1.392097 1.353987 0.087666 4 6 0 -2.307075 0.665911 -0.665035 5 1 0 -2.837469 -1.276482 -1.387049 6 1 0 -2.870000 1.173211 -1.424899 7 1 0 -1.278389 2.414222 -0.041553 8 1 0 -1.209268 -2.430893 0.028698 9 6 0 -0.955801 0.796189 1.431275 10 1 0 -0.013376 1.217659 1.745444 11 1 0 -1.694208 1.135974 2.149769 12 6 0 -0.926782 -0.762044 1.451231 13 1 0 0.033229 -1.138480 1.768865 14 1 0 -1.646578 -1.110571 2.184146 15 6 0 1.447558 -1.137254 -0.202522 16 8 0 1.966541 0.012864 0.393315 17 6 0 1.428069 1.151517 -0.207690 18 6 0 0.380816 0.683102 -1.145015 19 6 0 0.390557 -0.690001 -1.139089 20 1 0 0.067932 1.311492 -1.943680 21 1 0 0.081379 -1.329249 -1.930431 22 8 0 1.837365 -2.227893 0.075576 23 8 0 1.798410 2.249668 0.067559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025007 0.9008343 0.6865819 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3052817359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: H:\3rd year labs\computational\module 3\week 4\To Study the regioselectivity of the Diels Alder Reaction\GUESS_TS_TRIAL_1_D_twice.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603586316 A.U. after 1 cycles Convg = 0.1662D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.53D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.23D-02 9.50D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.21D-03 9.77D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.51D-05 9.81D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.14D-06 3.62D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.61D-09 1.68D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.87D-10 3.24D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 5.39D-12 4.43D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 1.37D-13 5.11D-08. Inverted reduced A of dimension 41 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 3.96D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-06 2.07D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-10 1.14D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.22D-13 1.03D-07. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-15 5.67D-09. Inverted reduced A of dimension 469 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52369 -20.47528 -20.47477 -11.35479 -11.35387 Alpha occ. eigenvalues -- -11.22307 -11.22231 -11.22175 -11.22132 -11.19554 Alpha occ. eigenvalues -- -11.19505 -11.19406 -11.19369 -1.50656 -1.44274 Alpha occ. eigenvalues -- -1.39046 -1.17844 -1.11759 -1.04652 -1.04311 Alpha occ. eigenvalues -- -0.94130 -0.87693 -0.84851 -0.83769 -0.79473 Alpha occ. eigenvalues -- -0.73203 -0.70678 -0.69605 -0.69209 -0.65791 Alpha occ. eigenvalues -- -0.63641 -0.63093 -0.61807 -0.61489 -0.60928 Alpha occ. eigenvalues -- -0.57846 -0.57405 -0.57254 -0.51845 -0.51757 Alpha occ. eigenvalues -- -0.49793 -0.48475 -0.47217 -0.46044 -0.44073 Alpha occ. eigenvalues -- -0.35524 -0.32321 Alpha virt. eigenvalues -- 0.05817 0.09582 0.21746 0.22496 0.23859 Alpha virt. eigenvalues -- 0.27479 0.28355 0.28735 0.30194 0.30699 Alpha virt. eigenvalues -- 0.33300 0.33923 0.35532 0.36077 0.38311 Alpha virt. eigenvalues -- 0.38928 0.40569 0.41114 0.42106 0.44823 Alpha virt. eigenvalues -- 0.47682 0.49053 0.56528 0.57762 0.64786 Alpha virt. eigenvalues -- 0.67557 0.68335 0.72600 0.83607 0.88136 Alpha virt. eigenvalues -- 0.89041 0.90472 0.93511 0.94386 0.98036 Alpha virt. eigenvalues -- 0.98419 1.00149 1.01703 1.03197 1.03620 Alpha virt. eigenvalues -- 1.07201 1.07858 1.07993 1.10524 1.11768 Alpha virt. eigenvalues -- 1.13188 1.16330 1.18564 1.21665 1.23281 Alpha virt. eigenvalues -- 1.26227 1.26631 1.29436 1.29755 1.30167 Alpha virt. eigenvalues -- 1.32030 1.33755 1.34164 1.35395 1.38438 Alpha virt. eigenvalues -- 1.40044 1.42161 1.43180 1.50901 1.54292 Alpha virt. eigenvalues -- 1.60812 1.64326 1.70218 1.76918 1.77309 Alpha virt. eigenvalues -- 1.82448 1.88874 1.90568 1.93127 1.93698 Alpha virt. eigenvalues -- 1.96306 1.96598 2.00691 2.02871 2.09147 Alpha virt. eigenvalues -- 2.14257 2.16492 2.32374 2.43119 2.51558 Alpha virt. eigenvalues -- 2.64019 3.29797 3.57314 3.74247 3.96341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267155 0.441152 -0.103411 0.422083 0.404809 -0.034976 2 C 0.441152 5.467606 -0.041924 -0.103411 -0.036872 0.002526 3 C -0.103411 -0.041924 5.464792 0.441509 0.002526 -0.036791 4 C 0.422083 -0.103411 0.441509 5.267620 -0.034928 0.404828 5 H 0.404809 -0.036872 0.002526 -0.034928 0.422287 -0.001635 6 H -0.034976 0.002526 -0.036791 0.404828 -0.001635 0.422335 7 H 0.003164 0.000025 0.397415 -0.036557 -0.000032 -0.002024 8 H -0.036255 0.396854 0.000029 0.003161 -0.002018 -0.000032 9 C 0.009964 -0.063597 0.264105 -0.105807 -0.000001 0.001916 10 H -0.000269 0.002903 -0.042744 0.003863 0.000001 -0.000026 11 H 0.000193 0.003722 -0.053726 -0.002032 -0.000006 -0.000025 12 C -0.105425 0.263928 -0.063681 0.009955 0.001917 -0.000001 13 H 0.003815 -0.042685 0.002887 -0.000262 -0.000026 0.000001 14 H -0.001932 -0.053549 0.003734 0.000147 -0.000026 -0.000006 15 C -0.000004 -0.006122 0.001180 0.000287 -0.000020 0.000002 16 O -0.000013 -0.000495 -0.000396 -0.000014 0.000000 0.000000 17 C 0.000284 0.001224 -0.005280 0.000064 0.000002 -0.000019 18 C -0.030365 -0.019780 0.045994 -0.026633 -0.000006 0.000894 19 C -0.027081 0.046548 -0.019504 -0.030782 0.000887 -0.000005 20 H -0.000011 0.000604 -0.009635 -0.005083 0.000000 0.000133 21 H -0.005133 -0.009624 0.000609 -0.000012 0.000141 0.000001 22 O 0.000031 -0.000293 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000191 0.000030 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003164 -0.036255 0.009964 -0.000269 0.000193 -0.105425 2 C 0.000025 0.396854 -0.063597 0.002903 0.003722 0.263928 3 C 0.397415 0.000029 0.264105 -0.042744 -0.053726 -0.063681 4 C -0.036557 0.003161 -0.105807 0.003863 -0.002032 0.009955 5 H -0.000032 -0.002018 -0.000001 0.000001 -0.000006 0.001917 6 H -0.002024 -0.000032 0.001916 -0.000026 -0.000025 -0.000001 7 H 0.415489 0.000001 -0.032992 -0.000625 -0.000839 0.002203 8 H 0.000001 0.414898 0.002204 -0.000038 -0.000021 -0.033064 9 C -0.032992 0.002204 5.494954 0.379946 0.397070 0.219266 10 H -0.000625 -0.000038 0.379946 0.457546 -0.025286 -0.032720 11 H -0.000839 -0.000021 0.397070 -0.025286 0.472374 -0.043500 12 C 0.002203 -0.033064 0.219266 -0.032720 -0.043500 5.494767 13 H -0.000039 -0.000577 -0.032932 -0.004036 0.001892 0.380170 14 H -0.000021 -0.000904 -0.043427 0.001829 -0.006061 0.396592 15 C -0.000021 0.000799 0.002141 -0.000154 0.000004 -0.017720 16 O 0.000021 0.000023 0.000834 0.000296 0.000023 0.000859 17 C 0.000721 -0.000022 -0.018397 0.003082 0.000042 0.002094 18 C -0.009758 0.000456 -0.015590 -0.004759 0.001206 -0.002756 19 C 0.000435 -0.010029 -0.002506 0.000528 -0.000020 -0.015720 20 H 0.000216 -0.000007 0.000196 0.000036 0.000001 0.000015 21 H -0.000007 0.000216 0.000010 -0.000008 0.000001 0.000216 22 O 0.000000 0.001490 0.000035 -0.000007 0.000000 -0.002605 23 O 0.001303 0.000000 -0.002862 0.003336 -0.000019 0.000034 13 14 15 16 17 18 1 C 0.003815 -0.001932 -0.000004 -0.000013 0.000284 -0.030365 2 C -0.042685 -0.053549 -0.006122 -0.000495 0.001224 -0.019780 3 C 0.002887 0.003734 0.001180 -0.000396 -0.005280 0.045994 4 C -0.000262 0.000147 0.000287 -0.000014 0.000064 -0.026633 5 H -0.000026 -0.000026 -0.000020 0.000000 0.000002 -0.000006 6 H 0.000001 -0.000006 0.000002 0.000000 -0.000019 0.000894 7 H -0.000039 -0.000021 -0.000021 0.000021 0.000721 -0.009758 8 H -0.000577 -0.000904 0.000799 0.000023 -0.000022 0.000456 9 C -0.032932 -0.043427 0.002141 0.000834 -0.018397 -0.015590 10 H -0.004036 0.001829 -0.000154 0.000296 0.003082 -0.004759 11 H 0.001892 -0.006061 0.000004 0.000023 0.000042 0.001206 12 C 0.380170 0.396592 -0.017720 0.000859 0.002094 -0.002756 13 H 0.457216 -0.025131 0.002545 0.000918 -0.000217 0.000617 14 H -0.025131 0.472339 0.000026 0.000030 0.000004 -0.000018 15 C 0.002545 0.000026 4.407117 0.184247 -0.082153 -0.075123 16 O 0.000918 0.000030 0.184247 8.640036 0.185890 -0.104612 17 C -0.000217 0.000004 -0.082153 0.185890 4.406073 0.145584 18 C 0.000617 -0.000018 -0.075123 -0.104612 0.145584 5.966570 19 C -0.004758 0.001206 0.144452 -0.104073 -0.076032 0.186797 20 H -0.000008 0.000001 0.002247 0.001389 -0.025823 0.395261 21 H 0.000033 0.000002 -0.025771 0.001395 0.002265 -0.024540 22 O 0.002656 -0.000021 0.566024 -0.045033 -0.001288 0.003673 23 O -0.000011 0.000000 -0.001260 -0.045063 0.564743 -0.082016 19 20 21 22 23 1 C -0.027081 -0.000011 -0.005133 0.000031 0.000002 2 C 0.046548 0.000604 -0.009624 -0.000293 0.000001 3 C -0.019504 -0.009635 0.000609 0.000001 -0.000191 4 C -0.030782 -0.005083 -0.000012 0.000002 0.000030 5 H 0.000887 0.000000 0.000141 0.000000 0.000000 6 H -0.000005 0.000133 0.000001 0.000000 0.000000 7 H 0.000435 0.000216 -0.000007 0.000000 0.001303 8 H -0.010029 -0.000007 0.000216 0.001490 0.000000 9 C -0.002506 0.000196 0.000010 0.000035 -0.002862 10 H 0.000528 0.000036 -0.000008 -0.000007 0.003336 11 H -0.000020 0.000001 0.000001 0.000000 -0.000019 12 C -0.015720 0.000015 0.000216 -0.002605 0.000034 13 H -0.004758 -0.000008 0.000033 0.002656 -0.000011 14 H 0.001206 0.000001 0.000002 -0.000021 0.000000 15 C 0.144452 0.002247 -0.025771 0.566024 -0.001260 16 O -0.104073 0.001389 0.001395 -0.045033 -0.045063 17 C -0.076032 -0.025823 0.002265 -0.001288 0.564743 18 C 0.186797 0.395261 -0.024540 0.003673 -0.082016 19 C 5.968609 -0.024632 0.395158 -0.082192 0.003653 20 H -0.024632 0.378267 -0.000123 -0.000003 -0.000916 21 H 0.395158 -0.000123 0.378369 -0.000916 -0.000003 22 O -0.082192 -0.000003 -0.000916 8.141399 -0.000001 23 O 0.003653 -0.000916 -0.000003 -0.000001 8.142719 Mulliken atomic charges: 1 1 C -0.207778 2 C -0.248742 3 C -0.247498 4 C -0.208027 5 H 0.243001 6 H 0.242904 7 H 0.261922 8 H 0.262834 9 C -0.454528 10 H 0.257306 11 H 0.255007 12 C -0.454824 13 H 0.257931 14 H 0.255186 15 C 0.897275 16 O -0.716262 17 C 0.897159 18 C -0.351095 19 C -0.350940 20 H 0.287876 21 H 0.287721 22 O -0.582951 23 O -0.583478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035223 2 C 0.014092 3 C 0.014424 4 C 0.034878 9 C 0.057784 12 C 0.058294 15 C 0.897275 16 O -0.716262 17 C 0.897159 18 C -0.063220 19 C -0.063219 22 O -0.582951 23 O -0.583478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.092020 2 C -0.061391 3 C -0.056873 4 C -0.096472 5 H 0.058638 6 H 0.058566 7 H 0.037438 8 H 0.038556 9 C 0.049535 10 H 0.028486 11 H 0.007827 12 C 0.048648 13 H 0.029065 14 H 0.008452 15 C 1.222556 16 O -0.869516 17 C 1.222464 18 C -0.092770 19 C -0.088717 20 H 0.039566 21 H 0.039184 22 O -0.765480 23 O -0.765742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033383 2 C -0.022835 3 C -0.019435 4 C -0.037906 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.085848 10 H 0.000000 11 H 0.000000 12 C 0.086165 13 H 0.000000 14 H 0.000000 15 C 1.222556 16 O -0.869516 17 C 1.222464 18 C -0.053204 19 C -0.049533 20 H 0.000000 21 H 0.000000 22 O -0.765480 23 O -0.765742 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5212 Y= -0.0472 Z= -2.2018 Tot= 5.9442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9967 YY= -84.6327 ZZ= -70.1171 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7479 YY= -4.3838 ZZ= 10.1317 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4514 YYY= -0.6636 ZZZ= 1.7045 XYY= -30.7663 XXY= 0.5284 XXZ= -14.3873 XZZ= -0.5319 YZZ= 0.0500 YYZ= -5.9322 XYZ= -0.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4789 YYYY= -857.4414 ZZZZ= -408.7291 XXXY= 0.9690 XXXZ= 12.9545 YYYX= -0.3464 YYYZ= 0.0867 ZZZX= 7.5722 ZZZY= -0.1701 XXYY= -375.4251 XXZZ= -245.9689 YYZZ= -186.0590 XXYZ= 0.4282 YYXZ= 0.9930 ZZXY= -0.0768 N-N= 8.243052817359D+02 E-N=-3.065732264508D+03 KE= 6.044419853162D+02 Exact polarizability: 102.677 -0.092 111.372 5.193 -0.107 74.885 Approx polarizability: 99.899 -0.117 122.569 7.885 -0.228 70.659 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 --- -649.0524 -4.2554 -0.0009 -0.0007 -0.0006 1.5567 Low frequencies --- 4.1730 43.0832 131.4891 ****** 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 -- -649.0524 43.0747 131.4891 Red. masses -- 7.8664 4.4618 6.9146 Frc consts -- 1.9525 0.0049 0.0704 IR Inten -- 67.0864 0.5151 0.0060 Raman Activ -- 122.9331 0.4915 3.1488 Depolar (P) -- 0.5627 0.7490 0.7500 Depolar (U) -- 0.7202 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 2 6 0.33 0.10 -0.17 0.10 0.05 0.11 -0.19 0.04 0.06 3 6 0.34 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 4 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.06 0.10 0.14 -0.04 5 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.19 0.18 0.07 6 1 -0.21 0.00 0.16 -0.07 -0.20 -0.12 0.18 0.18 -0.07 7 1 0.13 -0.06 -0.07 -0.18 0.04 -0.20 0.35 0.02 -0.09 8 1 0.13 0.06 -0.07 0.17 0.05 0.20 -0.35 0.01 0.09 9 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 10 1 -0.02 -0.01 0.10 -0.19 0.34 -0.03 0.03 -0.01 0.07 11 1 -0.10 0.03 -0.13 -0.20 0.13 -0.11 -0.01 0.08 -0.09 12 6 0.01 0.00 0.00 0.10 0.19 0.05 -0.04 0.03 0.01 13 1 -0.02 0.01 0.10 0.17 0.35 0.02 -0.03 -0.02 -0.07 14 1 -0.10 -0.04 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 15 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 16 8 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.10 -0.06 0.02 18 6 -0.29 0.11 0.23 0.01 0.02 0.03 -0.02 -0.15 -0.03 19 6 -0.28 -0.11 0.23 -0.02 0.02 -0.02 0.02 -0.15 0.04 20 1 0.21 -0.04 -0.11 0.05 0.07 0.05 0.00 -0.20 -0.08 21 1 0.20 0.04 -0.10 -0.06 0.06 -0.04 0.00 -0.20 0.08 22 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 0.00 -0.11 23 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.31 -0.01 0.10 4 5 6 A A A Frequencies -- 155.0387 192.7394 229.9158 Red. masses -- 9.0003 13.5498 5.5552 Frc consts -- 0.1275 0.2966 0.1730 IR Inten -- 6.3391 0.2244 0.8746 Raman Activ -- 1.5734 0.1650 2.2257 Depolar (P) -- 0.4307 0.7500 0.7498 Depolar (U) -- 0.6021 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.07 -0.01 0.04 -0.09 -0.10 0.09 2 6 0.17 0.01 -0.02 0.08 -0.01 0.02 -0.22 -0.13 0.20 3 6 0.18 0.00 -0.02 0.09 0.00 0.00 0.23 -0.13 -0.19 4 6 0.12 0.00 0.05 0.07 -0.01 0.03 0.10 -0.10 -0.09 5 1 0.07 0.00 0.08 0.06 -0.01 0.05 -0.15 -0.12 0.14 6 1 0.07 0.00 0.08 0.05 -0.01 0.04 0.16 -0.12 -0.15 7 1 0.20 -0.01 -0.04 0.07 0.00 -0.01 0.26 -0.14 -0.22 8 1 0.20 0.01 -0.03 0.08 -0.01 0.02 -0.25 -0.14 0.23 9 6 0.23 0.00 -0.03 0.13 0.00 -0.01 0.07 -0.05 -0.09 10 1 0.22 0.03 -0.04 0.14 -0.02 -0.01 0.08 -0.12 -0.03 11 1 0.23 0.00 -0.03 0.14 0.02 0.00 0.04 0.09 -0.20 12 6 0.23 0.01 -0.03 0.11 0.01 0.01 -0.08 -0.05 0.09 13 1 0.22 -0.01 -0.04 0.10 0.01 0.03 -0.09 -0.13 0.05 14 1 0.24 0.01 -0.02 0.10 0.03 0.01 -0.05 0.10 0.20 15 6 -0.12 -0.01 -0.03 -0.13 0.01 0.03 -0.04 0.07 -0.07 16 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.01 0.05 -0.01 17 6 -0.12 0.00 -0.02 -0.12 -0.01 0.04 0.04 0.07 0.06 18 6 0.05 0.00 -0.18 0.02 0.01 -0.10 -0.04 0.12 0.06 19 6 0.05 0.00 -0.19 0.02 0.01 -0.10 0.04 0.12 -0.06 20 1 0.05 0.01 -0.17 0.09 0.01 -0.13 0.08 0.15 0.02 21 1 0.05 -0.02 -0.17 0.08 0.01 -0.13 -0.09 0.15 -0.02 22 8 -0.32 -0.03 0.19 0.14 0.04 -0.24 -0.10 0.05 -0.06 23 8 -0.33 0.02 0.20 0.15 -0.04 -0.22 0.10 0.06 0.06 7 8 9 A A A Frequencies -- 263.1665 265.5272 403.2390 Red. masses -- 1.9549 3.5635 3.4792 Frc consts -- 0.0798 0.1480 0.3333 IR Inten -- 0.1946 3.4720 5.8065 Raman Activ -- 1.0059 4.7071 12.1579 Depolar (P) -- 0.7479 0.7462 0.4461 Depolar (U) -- 0.8558 0.8546 0.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.21 -0.01 -0.08 -0.08 0.00 0.13 2 6 0.03 0.00 -0.02 0.08 0.01 0.09 0.10 0.02 -0.04 3 6 -0.05 0.00 -0.01 0.05 0.00 0.09 0.10 -0.02 -0.04 4 6 -0.08 -0.04 0.05 0.18 -0.01 -0.06 -0.08 0.00 0.13 5 1 0.05 -0.04 -0.05 0.40 0.00 -0.23 -0.21 0.01 0.22 6 1 -0.17 -0.04 0.12 0.33 -0.01 -0.17 -0.22 -0.01 0.22 7 1 -0.12 0.01 -0.03 0.06 0.00 0.10 0.16 -0.03 -0.08 8 1 0.08 0.01 -0.01 0.13 0.01 0.10 0.16 0.04 -0.08 9 6 0.18 0.04 -0.08 -0.08 0.01 0.14 -0.15 0.00 0.05 10 1 0.33 -0.12 -0.33 -0.06 -0.05 0.17 -0.21 0.00 0.25 11 1 0.44 0.23 0.10 -0.10 0.09 0.08 -0.32 0.00 -0.13 12 6 -0.14 0.03 0.02 -0.18 0.01 0.17 -0.15 -0.01 0.05 13 1 -0.27 -0.13 0.25 -0.25 -0.03 0.35 -0.20 0.01 0.25 14 1 -0.37 0.22 -0.12 -0.35 0.05 0.01 -0.32 -0.02 -0.13 15 6 0.01 0.00 0.01 -0.03 0.00 -0.04 0.03 0.00 -0.06 16 8 0.01 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 17 6 0.01 0.00 0.00 -0.03 0.00 -0.05 0.03 0.00 -0.06 18 6 0.02 0.00 -0.01 -0.02 0.00 -0.02 0.09 0.01 -0.15 19 6 -0.01 0.00 0.02 -0.03 0.00 -0.01 0.09 -0.01 -0.15 20 1 0.01 0.00 -0.01 -0.05 0.00 -0.01 0.10 0.00 -0.17 21 1 0.01 0.00 0.02 -0.05 -0.01 0.00 0.10 0.00 -0.17 22 8 0.03 0.00 -0.03 -0.04 -0.02 -0.08 0.06 0.04 0.07 23 8 -0.02 -0.01 0.06 -0.06 0.01 -0.06 0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.2384 483.8642 588.3634 Red. masses -- 8.2886 6.0158 4.1147 Frc consts -- 0.9293 0.8298 0.8392 IR Inten -- 11.0543 0.3537 0.2532 Raman Activ -- 1.5614 10.3911 5.7701 Depolar (P) -- 0.7476 0.7500 0.7499 Depolar (U) -- 0.8556 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.10 0.02 -0.02 -0.08 0.20 0.15 0.00 2 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 0.02 0.04 0.15 3 6 0.07 0.00 -0.06 0.05 0.00 0.02 -0.02 0.03 -0.15 4 6 -0.07 0.01 0.10 -0.02 -0.02 0.08 -0.20 0.14 0.00 5 1 -0.20 0.01 0.18 0.05 0.03 -0.13 0.46 0.07 -0.14 6 1 -0.20 -0.01 0.18 -0.05 0.03 0.13 -0.47 0.06 0.14 7 1 0.15 -0.02 -0.12 -0.03 0.01 -0.03 0.03 0.05 0.07 8 1 0.15 0.02 -0.12 0.03 0.01 0.03 -0.04 0.05 -0.07 9 6 -0.07 0.00 -0.02 0.03 0.11 0.04 -0.03 -0.15 -0.16 10 1 -0.11 0.00 0.11 0.06 0.07 0.02 -0.08 -0.09 -0.10 11 1 -0.17 -0.01 -0.12 0.06 0.12 0.06 -0.09 -0.10 -0.25 12 6 -0.07 -0.01 -0.02 -0.03 0.10 -0.04 0.03 -0.15 0.16 13 1 -0.11 0.00 0.11 -0.06 0.06 -0.03 0.08 -0.09 0.11 14 1 -0.17 0.00 -0.12 -0.06 0.12 -0.06 0.09 -0.08 0.25 15 6 0.07 -0.01 0.08 0.13 -0.07 -0.14 0.02 -0.02 -0.01 16 8 0.19 0.00 0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 17 6 0.07 0.02 0.08 -0.13 -0.07 0.14 -0.02 -0.02 0.01 18 6 0.18 -0.02 0.06 -0.24 0.04 0.27 -0.02 0.04 0.02 19 6 0.17 0.03 0.07 0.24 0.04 -0.27 0.02 0.04 -0.02 20 1 0.24 0.01 0.07 -0.21 0.19 0.38 0.04 0.06 0.02 21 1 0.23 -0.01 0.08 0.21 0.19 -0.38 -0.04 0.06 -0.02 22 8 -0.22 -0.20 -0.24 0.03 -0.04 0.14 0.02 -0.02 0.03 23 8 -0.22 0.20 -0.24 -0.03 -0.04 -0.14 -0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.4136 635.2460 648.9847 Red. masses -- 3.0762 5.8177 4.5327 Frc consts -- 0.6954 1.3832 1.1248 IR Inten -- 0.5068 0.0807 11.1871 Raman Activ -- 3.9789 16.3642 1.2268 Depolar (P) -- 0.7493 0.2754 0.7484 Depolar (U) -- 0.8567 0.4318 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.18 -0.15 0.03 -0.17 0.03 -0.06 -0.12 2 6 0.12 0.04 -0.02 -0.03 0.30 0.02 -0.08 -0.05 0.00 3 6 -0.12 0.05 0.02 -0.03 -0.30 0.03 0.08 -0.04 0.00 4 6 0.09 0.03 -0.18 -0.15 -0.04 -0.18 -0.02 -0.06 0.12 5 1 -0.27 -0.06 0.39 -0.08 -0.21 -0.05 0.13 0.01 -0.25 6 1 0.28 -0.07 -0.39 -0.08 0.20 -0.07 -0.13 0.01 0.25 7 1 -0.02 0.04 0.05 -0.09 -0.28 0.14 -0.02 -0.03 -0.03 8 1 0.02 0.03 -0.05 -0.10 0.28 0.13 0.03 -0.03 0.03 9 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 0.00 0.05 0.03 10 1 0.07 -0.10 -0.21 0.12 0.02 -0.05 -0.04 0.07 0.16 11 1 0.17 -0.04 0.12 0.16 0.12 0.22 -0.12 0.02 -0.08 12 6 0.00 -0.07 0.03 0.07 0.07 0.20 -0.01 0.05 -0.04 13 1 -0.07 -0.10 0.22 0.11 -0.02 -0.04 0.04 0.07 -0.17 14 1 -0.18 -0.04 -0.13 0.16 -0.11 0.22 0.12 0.03 0.07 15 6 -0.01 -0.05 -0.05 0.06 -0.05 -0.05 -0.15 -0.09 -0.05 16 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 -0.10 0.00 17 6 0.01 -0.05 0.06 0.06 0.05 -0.04 0.15 -0.09 0.05 18 6 0.05 0.07 0.05 0.07 0.03 -0.05 0.20 0.12 0.01 19 6 -0.05 0.07 -0.05 0.06 -0.02 -0.05 -0.20 0.12 -0.01 20 1 0.10 0.20 0.13 0.13 0.01 -0.10 0.36 0.28 0.08 21 1 -0.12 0.19 -0.12 0.11 0.01 -0.11 -0.37 0.28 -0.07 22 8 0.06 0.01 0.07 0.00 -0.07 0.02 0.12 0.05 0.09 23 8 -0.06 0.00 -0.07 -0.01 0.07 0.01 -0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 685.8179 791.5736 810.6208 Red. masses -- 10.5863 8.3142 3.4122 Frc consts -- 2.9337 3.0694 1.3211 IR Inten -- 1.7284 20.7706 3.4733 Raman Activ -- 10.3081 0.4470 5.9845 Depolar (P) -- 0.1275 0.7426 0.3472 Depolar (U) -- 0.2261 0.8523 0.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.03 -0.03 2 6 0.02 0.11 -0.02 -0.04 0.00 0.00 -0.01 -0.06 0.02 3 6 0.02 -0.11 -0.01 0.04 0.01 0.00 -0.01 0.07 0.01 4 6 -0.05 0.00 -0.03 0.05 -0.03 0.01 0.05 -0.02 -0.03 5 1 0.03 -0.07 -0.04 -0.08 -0.01 0.00 -0.30 0.00 0.25 6 1 0.02 0.06 -0.04 0.05 -0.01 0.02 -0.30 0.00 0.25 7 1 0.13 -0.13 -0.05 -0.13 0.03 0.07 -0.38 0.14 0.25 8 1 0.13 0.13 -0.05 0.09 0.02 -0.05 -0.37 -0.14 0.25 9 6 0.02 -0.01 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 10 1 0.00 0.06 0.04 -0.01 0.00 0.08 0.03 -0.09 -0.07 11 1 -0.01 0.01 0.01 -0.06 -0.01 -0.05 0.04 0.05 0.04 12 6 0.02 0.02 0.05 -0.01 0.00 -0.02 -0.03 0.01 0.00 13 1 0.00 -0.06 0.04 0.02 0.01 -0.09 0.02 0.09 -0.07 14 1 0.00 -0.02 0.01 0.07 -0.02 0.06 0.04 -0.05 0.04 15 6 -0.04 0.36 0.06 0.14 -0.04 0.27 0.19 0.05 -0.19 16 8 0.21 0.00 0.13 0.00 -0.03 0.01 -0.04 0.00 0.13 17 6 -0.03 -0.36 0.06 -0.12 -0.05 -0.29 0.20 -0.05 -0.18 18 6 0.00 -0.05 -0.05 -0.13 0.35 -0.15 -0.04 0.02 0.02 19 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.04 0.02 20 1 0.20 0.21 0.08 -0.03 0.30 -0.25 -0.05 0.02 0.03 21 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.06 -0.04 0.02 22 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.07 0.03 0.04 23 8 -0.09 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.6805 847.7710 861.4017 Red. masses -- 1.4557 6.5453 3.5367 Frc consts -- 0.5762 2.7716 1.5462 IR Inten -- 130.9847 1.6368 12.3907 Raman Activ -- 7.8289 10.2257 16.4756 Depolar (P) -- 0.2189 0.7492 0.0229 Depolar (U) -- 0.3592 0.8566 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 2 6 0.01 0.04 0.01 -0.02 0.03 0.01 -0.02 -0.15 -0.10 3 6 0.01 -0.04 0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 4 6 -0.04 0.02 0.05 0.04 -0.03 0.02 -0.07 0.01 -0.04 5 1 0.31 0.04 -0.26 0.06 -0.01 -0.11 0.04 0.11 -0.21 6 1 0.31 -0.04 -0.25 -0.05 -0.01 0.10 0.05 -0.11 -0.21 7 1 0.37 -0.11 -0.20 -0.16 0.07 0.03 0.07 0.10 -0.40 8 1 0.37 0.12 -0.21 0.16 0.06 -0.05 0.07 -0.11 -0.40 9 6 -0.02 -0.01 -0.04 0.04 -0.01 0.00 0.05 0.21 0.17 10 1 0.02 -0.05 -0.10 0.00 -0.03 0.16 0.08 0.22 0.08 11 1 0.04 0.02 0.02 -0.04 -0.01 -0.08 0.06 0.17 0.19 12 6 -0.02 0.00 -0.04 -0.04 -0.02 0.01 0.06 -0.20 0.18 13 1 0.02 0.05 -0.10 0.00 -0.05 -0.16 0.09 -0.21 0.09 14 1 0.04 -0.01 0.02 0.04 -0.01 0.09 0.07 -0.17 0.20 15 6 0.07 0.01 -0.06 0.32 0.03 -0.26 0.03 0.00 -0.02 16 8 -0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 17 6 0.07 0.00 -0.06 -0.33 0.02 0.27 0.04 0.00 -0.03 18 6 -0.02 -0.02 0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 19 6 -0.02 0.02 0.03 -0.14 0.02 0.17 -0.01 -0.01 -0.01 20 1 -0.29 0.01 0.16 0.34 0.03 -0.25 0.10 -0.03 -0.08 21 1 -0.28 -0.01 0.16 -0.32 0.03 0.24 0.10 0.03 -0.09 22 8 -0.01 0.00 0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 23 8 -0.01 0.00 0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.5935 926.2470 938.1107 Red. masses -- 1.1944 7.0878 1.7804 Frc consts -- 0.5670 3.5828 0.9231 IR Inten -- 4.4269 1.1669 0.9111 Raman Activ -- 10.0947 4.0730 15.9965 Depolar (P) -- 0.4451 0.5407 0.7500 Depolar (U) -- 0.6160 0.7019 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 0.05 -0.02 2 6 -0.01 0.02 0.00 -0.01 0.02 0.03 0.03 -0.12 -0.04 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.02 -0.12 0.05 4 6 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.08 0.05 0.02 5 1 -0.05 -0.06 0.05 0.20 0.03 -0.14 -0.16 0.07 0.14 6 1 -0.05 0.06 0.05 0.17 -0.04 -0.12 0.16 0.07 -0.14 7 1 -0.04 -0.02 -0.01 -0.13 0.03 0.09 0.50 -0.21 -0.19 8 1 -0.04 0.02 0.00 -0.04 0.01 0.06 -0.50 -0.22 0.21 9 6 0.07 0.03 -0.01 0.03 -0.01 -0.02 -0.04 0.04 -0.01 10 1 -0.16 0.34 0.28 -0.07 0.10 0.12 -0.01 0.09 -0.18 11 1 -0.26 -0.27 -0.21 -0.11 -0.15 -0.10 0.06 0.09 0.07 12 6 0.07 -0.02 0.00 0.02 0.01 -0.02 0.04 0.04 0.01 13 1 -0.14 -0.34 0.28 -0.07 -0.12 0.10 0.01 0.10 0.18 14 1 -0.27 0.25 -0.21 -0.11 0.13 -0.09 -0.07 0.09 -0.07 15 6 0.02 0.00 -0.01 0.01 -0.06 0.06 0.05 0.01 0.00 16 8 -0.02 0.00 0.00 0.28 0.00 0.27 0.01 0.01 0.01 17 6 0.01 0.00 -0.01 0.02 0.06 0.06 -0.05 0.01 0.00 18 6 0.01 -0.02 0.02 -0.27 0.03 -0.28 0.05 0.02 -0.02 19 6 0.01 0.02 0.02 -0.26 -0.04 -0.28 -0.06 0.02 0.01 20 1 -0.24 0.02 0.16 -0.14 0.13 -0.29 -0.10 0.09 0.09 21 1 -0.24 -0.02 0.16 -0.16 -0.15 -0.26 0.08 0.08 -0.10 22 8 0.00 0.00 0.00 0.06 -0.08 0.03 -0.01 -0.02 0.01 23 8 0.00 0.00 0.00 0.05 0.09 0.03 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.5697 974.2249 1010.0327 Red. masses -- 2.3748 1.2451 7.6579 Frc consts -- 1.2696 0.6963 4.6029 IR Inten -- 3.4312 21.4898 101.5438 Raman Activ -- 1.4762 23.1300 0.1554 Depolar (P) -- 0.7485 0.5500 0.7420 Depolar (U) -- 0.8561 0.7096 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 2 6 0.00 0.07 0.09 -0.02 0.00 0.04 0.00 0.03 0.02 3 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.02 -0.02 4 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 5 1 0.12 -0.20 0.16 0.26 0.07 -0.21 0.10 -0.03 -0.05 6 1 -0.11 -0.21 -0.17 0.27 -0.06 -0.21 -0.08 -0.04 0.04 7 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.06 0.04 0.01 8 1 -0.22 0.02 0.33 -0.10 -0.01 0.07 0.05 0.04 -0.01 9 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 10 1 0.11 -0.20 0.18 -0.07 0.14 0.04 0.00 -0.01 0.03 11 1 0.08 -0.12 0.28 -0.08 -0.16 -0.06 -0.01 -0.04 0.00 12 6 -0.03 -0.02 -0.19 0.02 0.00 -0.03 -0.01 -0.01 -0.01 13 1 -0.11 -0.22 -0.17 -0.06 -0.14 0.06 -0.01 -0.02 -0.03 14 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 15 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 16 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 17 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.12 -0.04 18 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.13 -0.04 0.14 19 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 20 1 0.08 -0.02 -0.07 0.46 -0.09 -0.27 0.28 0.25 0.32 21 1 -0.06 -0.01 0.05 0.46 0.09 -0.26 -0.26 0.25 -0.34 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.2707 1067.4740 1097.2898 Red. masses -- 2.6392 1.7826 2.2132 Frc consts -- 1.7679 1.1968 1.5700 IR Inten -- 7.0510 4.8919 22.3086 Raman Activ -- 10.4249 14.5483 2.8773 Depolar (P) -- 0.2479 0.7310 0.7486 Depolar (U) -- 0.3973 0.8446 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.08 -0.01 -0.02 -0.02 -0.02 0.05 0.15 2 6 -0.02 0.11 -0.01 0.00 0.09 0.01 -0.01 -0.11 0.02 3 6 -0.01 -0.15 0.00 -0.01 0.05 -0.02 0.01 -0.11 -0.01 4 6 0.08 -0.11 0.07 0.03 -0.05 0.05 0.02 0.05 -0.15 5 1 0.12 0.15 0.06 -0.05 -0.05 0.04 0.46 0.12 -0.26 6 1 0.08 -0.10 0.08 0.09 -0.09 -0.02 -0.46 0.12 0.26 7 1 -0.43 -0.12 -0.09 -0.04 0.04 -0.15 -0.18 -0.06 0.19 8 1 -0.41 0.08 -0.16 -0.11 0.07 0.11 0.19 -0.07 -0.19 9 6 -0.05 0.16 -0.04 0.04 0.00 -0.03 0.02 0.04 0.08 10 1 0.00 0.20 -0.25 -0.01 -0.02 0.14 0.03 0.06 0.03 11 1 0.04 0.26 0.01 -0.08 -0.03 -0.14 0.00 0.07 0.05 12 6 -0.03 -0.15 -0.05 -0.05 -0.05 0.02 -0.02 0.04 -0.08 13 1 0.00 -0.18 -0.17 0.01 -0.08 -0.20 -0.04 0.05 -0.03 14 1 0.01 -0.23 -0.05 0.10 -0.11 0.13 -0.01 0.07 -0.06 15 6 -0.02 -0.01 0.00 0.05 0.05 0.07 0.04 0.03 0.03 16 8 0.00 0.01 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 17 6 0.01 -0.01 0.03 -0.06 0.05 -0.06 -0.04 0.03 -0.04 18 6 -0.01 0.01 -0.02 0.10 -0.02 0.03 0.05 -0.01 0.01 19 6 0.04 0.00 0.00 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 20 1 0.00 0.04 0.00 -0.42 0.19 0.41 -0.14 0.10 0.18 21 1 -0.18 -0.13 0.20 0.39 0.17 -0.40 0.14 0.10 -0.19 22 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.6491 1149.3135 1161.0186 Red. masses -- 1.4128 1.5526 2.1284 Frc consts -- 1.0379 1.2083 1.6904 IR Inten -- 2.4481 0.1966 27.6356 Raman Activ -- 2.0217 0.2562 0.7471 Depolar (P) -- 0.7021 0.7447 0.7435 Depolar (U) -- 0.8250 0.8537 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 -0.03 2 6 -0.04 0.03 0.07 0.00 -0.06 0.01 -0.02 0.02 0.02 3 6 -0.04 -0.02 0.07 0.01 -0.06 0.00 0.02 0.02 -0.02 4 6 0.04 0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 0.04 5 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 0.02 0.03 -0.11 6 1 -0.23 0.14 0.26 0.31 -0.03 -0.34 -0.02 0.03 0.11 7 1 0.39 -0.10 -0.15 -0.28 0.00 0.20 -0.01 0.02 -0.04 8 1 0.39 0.11 -0.16 0.28 0.00 -0.20 0.00 0.02 0.04 9 6 -0.02 0.06 -0.04 0.08 0.02 0.02 -0.09 -0.01 0.00 10 1 -0.03 0.15 -0.12 0.00 0.07 0.21 0.02 -0.09 -0.23 11 1 0.01 -0.01 0.03 -0.12 -0.02 -0.16 0.13 0.05 0.18 12 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 0.09 -0.01 0.00 13 1 -0.02 -0.15 -0.11 0.00 0.06 -0.21 -0.01 -0.08 0.23 14 1 0.01 0.02 0.03 0.12 0.00 0.16 -0.13 0.04 -0.18 15 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.08 0.08 0.10 16 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 17 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.07 -0.10 18 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 -0.04 0.10 19 6 -0.03 0.02 0.01 -0.01 -0.02 -0.04 -0.03 -0.04 -0.10 20 1 0.14 -0.21 -0.21 0.23 0.01 -0.02 0.57 0.08 -0.02 21 1 0.13 0.22 -0.21 -0.23 0.00 0.03 -0.56 0.06 0.03 22 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1325 1182.1956 1189.3423 Red. masses -- 1.5227 1.5721 1.6809 Frc consts -- 1.2200 1.2945 1.4009 IR Inten -- 27.6882 15.5690 2.5552 Raman Activ -- 29.1041 1.6156 8.9376 Depolar (P) -- 0.2230 0.7481 0.4723 Depolar (U) -- 0.3647 0.8559 0.6416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.03 -0.01 0.05 -0.06 -0.10 -0.01 2 6 0.02 -0.01 0.05 0.07 0.01 -0.06 0.07 0.00 0.02 3 6 0.02 0.02 0.05 -0.07 0.01 0.07 0.07 0.00 0.02 4 6 -0.02 0.04 -0.03 0.03 -0.02 -0.05 -0.06 0.10 -0.01 5 1 -0.01 -0.14 0.03 0.19 0.02 -0.14 0.19 -0.33 -0.04 6 1 -0.01 0.14 0.03 -0.20 0.01 0.15 0.18 0.34 -0.04 7 1 0.16 0.01 0.14 0.35 -0.07 -0.20 -0.13 0.08 0.38 8 1 0.16 0.00 0.14 -0.34 -0.07 0.19 -0.14 -0.07 0.39 9 6 -0.02 0.05 -0.03 0.10 0.00 -0.03 -0.01 0.09 -0.03 10 1 -0.02 0.09 -0.08 -0.04 0.12 0.24 0.01 0.04 -0.04 11 1 0.02 0.02 0.02 -0.15 -0.10 -0.23 -0.02 0.24 -0.10 12 6 -0.01 -0.05 -0.03 -0.10 0.00 0.03 -0.01 -0.09 -0.03 13 1 -0.01 -0.10 -0.07 0.03 0.11 -0.25 0.01 -0.04 -0.05 14 1 0.02 -0.02 0.02 0.16 -0.08 0.23 0.00 -0.24 -0.09 15 6 0.04 0.02 0.04 0.01 0.01 0.02 -0.02 -0.01 -0.01 16 8 -0.04 0.00 -0.04 0.00 -0.01 0.00 0.02 0.00 0.02 17 6 0.04 -0.02 0.04 0.00 0.01 -0.02 -0.02 0.01 -0.01 18 6 -0.02 0.08 -0.03 -0.03 0.00 0.04 0.02 -0.03 0.01 19 6 -0.02 -0.08 -0.03 0.03 0.00 -0.04 0.02 0.03 0.01 20 1 0.18 0.55 0.25 0.29 -0.03 -0.11 -0.13 -0.24 -0.09 21 1 0.22 -0.54 0.24 -0.28 -0.05 0.12 -0.14 0.23 -0.08 22 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.2670 1303.2783 1317.4931 Red. masses -- 1.2213 2.0909 1.5899 Frc consts -- 1.2054 2.0924 1.6259 IR Inten -- 1.1721 220.8917 115.2573 Raman Activ -- 9.8170 61.1053 10.8560 Depolar (P) -- 0.7492 0.2236 0.2191 Depolar (U) -- 0.8566 0.3655 0.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.03 -0.05 0.02 0.00 0.02 0.00 2 6 0.05 -0.04 0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 3 6 -0.05 -0.04 -0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 4 6 0.03 0.04 0.02 0.03 0.05 0.02 0.00 -0.02 0.00 5 1 -0.17 0.35 -0.15 0.17 -0.40 0.18 -0.15 0.34 -0.13 6 1 0.16 0.35 0.14 0.17 0.42 0.17 -0.14 -0.35 -0.12 7 1 -0.29 -0.07 -0.46 -0.20 -0.04 -0.32 0.16 0.03 0.34 8 1 0.29 -0.05 0.47 -0.19 0.02 -0.31 0.16 -0.02 0.34 9 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 10 1 0.01 -0.03 0.03 0.04 -0.19 0.14 -0.06 0.25 -0.17 11 1 -0.01 -0.09 0.02 -0.02 0.05 -0.06 0.03 0.04 0.03 12 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 13 1 -0.01 -0.03 -0.03 0.03 0.19 0.13 -0.05 -0.25 -0.17 14 1 0.01 -0.09 -0.02 -0.02 -0.06 -0.05 0.04 -0.04 0.04 15 6 -0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 16 8 0.00 0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 17 6 0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 18 6 0.00 0.01 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 19 6 0.01 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 20 1 -0.01 -0.02 -0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 21 1 0.01 -0.02 0.02 0.04 0.10 -0.11 -0.16 0.21 -0.11 22 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1380.2060 1407.5197 1420.1318 Red. masses -- 1.1123 1.8110 1.0878 Frc consts -- 1.2484 2.1138 1.2926 IR Inten -- 5.0228 21.8065 1.6116 Raman Activ -- 8.5170 31.7636 3.9994 Depolar (P) -- 0.5608 0.2906 0.7364 Depolar (U) -- 0.7186 0.4503 0.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.05 -0.07 0.06 -0.01 0.00 -0.01 2 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.02 0.00 0.02 3 6 -0.04 -0.01 0.02 -0.04 -0.01 -0.09 0.03 0.01 -0.01 4 6 0.00 -0.01 -0.01 0.05 0.07 0.05 0.00 0.00 0.01 5 1 -0.09 0.17 -0.06 0.08 -0.11 0.07 0.01 -0.04 0.00 6 1 -0.08 -0.18 -0.05 0.07 0.10 0.07 -0.02 -0.04 -0.01 7 1 0.13 -0.03 0.08 0.04 0.00 0.06 -0.01 0.01 0.01 8 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.02 9 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 10 1 0.07 -0.22 0.23 -0.11 0.45 -0.31 -0.09 0.46 -0.19 11 1 -0.13 0.41 -0.36 -0.04 0.25 -0.16 0.07 -0.43 0.21 12 6 0.04 -0.01 -0.01 0.00 0.09 0.06 -0.05 -0.02 0.00 13 1 0.06 0.24 0.22 -0.08 -0.40 -0.27 0.09 0.50 0.19 14 1 -0.12 -0.43 -0.35 -0.04 -0.32 -0.17 -0.06 -0.40 -0.19 15 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 18 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 19 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 20 1 0.08 0.04 0.01 0.17 0.12 0.06 0.00 0.04 0.02 21 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.02 0.05 -0.03 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3617 1515.2649 1528.9623 Red. masses -- 1.5293 1.3794 1.4027 Frc consts -- 1.9347 1.8661 1.9320 IR Inten -- 4.8514 7.5228 1.1170 Raman Activ -- 1.6422 0.3273 0.3258 Depolar (P) -- 0.7495 0.7478 0.7474 Depolar (U) -- 0.8568 0.8557 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 4 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 5 1 -0.02 0.02 0.00 0.02 -0.08 0.02 -0.24 0.42 -0.17 6 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.22 0.42 0.16 7 1 0.01 0.00 -0.02 -0.05 0.01 -0.11 0.27 0.04 0.38 8 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.02 -0.38 9 6 0.00 0.00 0.00 0.02 -0.09 0.08 0.02 0.00 0.04 10 1 0.01 -0.05 0.02 -0.08 0.36 -0.24 0.01 0.06 -0.02 11 1 -0.01 0.02 -0.02 -0.07 0.45 -0.25 -0.03 0.03 -0.02 12 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 -0.01 -0.04 13 1 -0.01 -0.05 -0.02 0.06 0.36 0.22 -0.02 0.06 0.02 14 1 0.01 0.02 0.02 0.05 0.47 0.23 0.03 0.04 0.02 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.59 0.27 0.00 0.01 0.01 -0.01 0.00 0.00 21 1 -0.24 0.58 -0.28 0.00 0.01 -0.01 0.01 -0.01 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5757 1600.9719 1655.6714 Red. masses -- 2.3364 1.7048 3.6719 Frc consts -- 3.2884 2.5745 5.9304 IR Inten -- 31.1974 3.9946 7.2318 Raman Activ -- 92.3607 5.2496 6.0598 Depolar (P) -- 0.2797 0.4997 0.7437 Depolar (U) -- 0.4371 0.6664 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 2 6 0.00 -0.06 0.06 0.08 0.00 0.11 0.06 -0.09 0.06 3 6 0.00 0.06 0.06 0.08 0.00 0.11 0.05 0.09 0.05 4 6 -0.03 -0.08 -0.02 -0.02 0.09 -0.03 -0.07 -0.22 -0.04 5 1 0.12 -0.18 0.06 -0.21 0.25 -0.17 0.19 -0.28 0.12 6 1 0.11 0.19 0.06 -0.20 -0.27 -0.16 0.18 0.28 0.11 7 1 0.02 0.03 -0.22 -0.31 -0.01 -0.42 0.07 0.10 0.00 8 1 0.01 -0.04 -0.22 -0.31 -0.01 -0.42 0.07 -0.09 0.00 9 6 0.01 -0.07 0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 10 1 -0.07 0.21 -0.11 -0.06 0.14 -0.11 -0.14 0.21 0.08 11 1 -0.03 0.31 -0.20 0.00 0.13 -0.08 0.15 0.23 0.04 12 6 0.01 0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 13 1 -0.07 -0.21 -0.09 -0.05 -0.15 -0.10 -0.15 -0.22 0.11 14 1 -0.01 -0.31 -0.19 0.01 -0.14 -0.07 0.19 -0.24 0.06 15 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 18 6 0.04 0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 19 6 0.05 -0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 20 1 -0.30 -0.16 -0.17 0.05 0.03 0.04 0.13 0.10 0.21 21 1 -0.30 0.16 -0.17 0.05 -0.03 0.04 0.13 -0.10 0.21 22 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 8 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.6331 1703.0484 1724.9460 Red. masses -- 1.1699 1.1362 2.6264 Frc consts -- 1.9215 1.9416 4.6044 IR Inten -- 17.5838 6.2581 14.0792 Raman Activ -- 14.0795 19.3324 12.3487 Depolar (P) -- 0.7500 0.6992 0.7500 Depolar (U) -- 0.8571 0.8230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 2 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.12 0.07 -0.12 3 6 0.02 0.02 0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 4 6 -0.04 -0.03 -0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 5 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 -0.11 0.42 -0.05 6 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 0.10 0.42 0.04 7 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 0.08 -0.20 8 1 0.03 0.02 0.04 0.00 0.02 0.01 0.12 0.09 0.20 9 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 10 1 -0.23 0.20 0.39 -0.22 0.17 0.44 0.10 -0.04 -0.32 11 1 0.34 0.24 0.22 0.35 0.20 0.25 -0.18 -0.10 -0.15 12 6 0.01 -0.03 0.04 -0.01 0.01 -0.05 0.01 0.00 0.00 13 1 0.22 0.19 -0.40 -0.21 -0.15 0.44 -0.09 -0.03 0.32 14 1 -0.36 0.22 -0.23 0.35 -0.18 0.25 0.18 -0.08 0.15 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 21 1 0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.9029 2064.7124 3206.2745 Red. masses -- 12.7058 12.3336 1.0743 Frc consts -- 29.3751 30.9785 6.5067 IR Inten -- 637.6924 230.5368 9.0700 Raman Activ -- 34.3681 96.3660 54.2464 Depolar (P) -- 0.7500 0.1212 0.7479 Depolar (U) -- 0.8571 0.2163 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 8 1 -0.05 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 10 1 0.01 0.03 -0.04 0.01 -0.04 0.02 -0.10 -0.03 -0.01 11 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.50 -0.21 -0.47 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 13 1 -0.01 0.03 0.04 0.01 0.04 0.02 0.09 -0.02 0.01 14 1 0.02 0.00 0.02 0.00 0.01 0.00 -0.46 -0.20 0.46 15 6 -0.22 0.51 -0.16 -0.20 0.54 -0.14 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 17 6 0.21 0.52 0.16 -0.18 -0.54 -0.14 0.00 0.00 0.00 18 6 -0.01 -0.06 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 19 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 20 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 21 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.12 -0.32 0.08 0.00 0.00 0.00 23 8 -0.12 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3227.5872 3289.2447 3303.9059 Red. masses -- 1.0709 1.0882 1.0914 Frc consts -- 6.5726 6.9365 7.0190 IR Inten -- 20.7828 3.3262 7.8565 Raman Activ -- 182.0799 18.5367 38.7045 Depolar (P) -- 0.1835 0.7490 0.5729 Depolar (U) -- 0.3101 0.8565 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.01 8 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.06 0.00 9 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 10 1 -0.14 -0.05 -0.03 0.65 0.27 0.20 0.58 0.25 0.18 11 1 0.46 -0.19 -0.44 0.05 -0.03 -0.07 0.09 -0.05 -0.10 12 6 -0.03 -0.02 0.04 0.05 -0.02 0.01 -0.06 0.02 -0.01 13 1 -0.15 0.05 -0.03 -0.60 0.22 -0.18 0.65 -0.24 0.20 14 1 0.48 0.21 -0.47 -0.04 -0.03 0.06 0.09 0.05 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3339.2249 3349.8850 3362.1073 Red. masses -- 1.0856 1.0878 1.0937 Frc consts -- 7.1318 7.1920 7.2837 IR Inten -- 1.0374 3.8308 10.2087 Raman Activ -- 47.9585 89.3028 21.0009 Depolar (P) -- 0.7498 0.7482 0.7404 Depolar (U) -- 0.8570 0.8559 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 2 6 0.00 -0.03 0.00 -0.01 0.05 0.00 0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 4 6 -0.03 0.02 -0.04 -0.02 0.02 -0.02 0.02 -0.01 0.02 5 1 -0.32 -0.31 -0.42 0.23 0.24 0.32 0.16 0.15 0.21 6 1 0.33 -0.30 0.44 0.21 -0.20 0.29 -0.20 0.17 -0.26 7 1 0.04 0.35 -0.04 0.06 0.56 -0.07 0.07 0.60 -0.07 8 1 -0.04 0.32 0.03 0.07 -0.53 -0.05 -0.09 0.62 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.01 0.04 0.02 0.01 0.03 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.04 -0.01 0.01 -0.03 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.7106 3470.4266 3488.0580 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3618 7.7414 7.8880 IR Inten -- 13.2617 0.1293 1.2552 Raman Activ -- 212.1633 42.7764 73.1687 Depolar (P) -- 0.1472 0.7483 0.1018 Depolar (U) -- 0.2567 0.8560 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 0.29 0.39 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.29 -0.26 0.39 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.41 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.06 0.45 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 19 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.05 20 1 0.00 0.00 0.00 0.23 -0.42 0.54 0.21 -0.41 0.51 21 1 0.00 0.00 0.00 -0.21 -0.41 -0.51 0.22 0.44 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1500.823362003.410892628.58840 X 1.00000 -0.00042 0.00147 Y 0.00042 1.00000 0.00046 Z -0.00147 -0.00046 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) 0.05771 0.04323 0.03295 Rotational constants (GHZ): 1.20250 0.90083 0.68658 1 imaginary frequencies ignored. Zero-point vibrational energy 513168.1 (Joules/Mol) 122.65011 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.97 189.18 223.07 277.31 330.80 (Kelvin) 378.64 382.03 580.17 627.65 696.17 846.52 891.20 913.98 933.74 986.74 1138.90 1166.30 1179.34 1219.75 1239.36 1291.44 1332.66 1349.73 1370.53 1401.69 1453.21 1534.12 1535.86 1578.75 1606.61 1653.60 1670.44 1677.80 1700.91 1711.20 1862.16 1875.12 1895.58 1985.81 2025.10 2043.25 2108.33 2180.13 2199.83 2223.74 2303.44 2382.14 2402.23 2450.30 2481.81 2850.07 2970.66 4613.11 4643.77 4732.48 4753.58 4804.39 4819.73 4837.32 4852.57 4993.16 5018.53 Zero-point correction= 0.195455 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159919 Sum of electronic and zero-point Energies= -605.408131 Sum of electronic and thermal Energies= -605.398673 Sum of electronic and thermal Enthalpies= -605.397729 Sum of electronic and thermal Free Energies= -605.443667 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.049 96.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.088 24.800 Vibration 1 0.595 1.980 5.112 Vibration 2 0.612 1.922 2.924 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.201 Vibration 5 0.652 1.795 1.880 Vibration 6 0.670 1.740 1.641 Vibration 7 0.671 1.736 1.625 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.946 1.057 0.470 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.277035D-73 -73.557466 -169.372324 Total V=0 0.221607D+17 16.345584 37.637098 Vib (Bot) 0.294755D-87 -87.530539 -201.546514 Vib (Bot) 1 0.480217D+01 0.681438 1.569068 Vib (Bot) 2 0.154985D+01 0.190291 0.438161 Vib (Bot) 3 0.130593D+01 0.115920 0.266915 Vib (Bot) 4 0.103736D+01 0.015928 0.036677 Vib (Bot) 5 0.856686D+00 -0.067178 -0.154684 Vib (Bot) 6 0.736901D+00 -0.132591 -0.305301 Vib (Bot) 7 0.729489D+00 -0.136981 -0.315411 Vib (Bot) 8 0.440961D+00 -0.355600 -0.818798 Vib (Bot) 9 0.397460D+00 -0.400706 -0.922660 Vib (Bot) 10 0.344500D+00 -0.462810 -1.065660 Vib (Bot) 11 0.256821D+00 -0.590370 -1.359377 Vib (Bot) 12 0.236242D+00 -0.626644 -1.442900 Vib (V=0) 0.235782D+03 2.372511 5.462908 Vib (V=0) 1 0.532813D+01 0.726575 1.673000 Vib (V=0) 2 0.212851D+01 0.328076 0.755423 Vib (V=0) 3 0.189837D+01 0.278382 0.640998 Vib (V=0) 4 0.165157D+01 0.217897 0.501726 Vib (V=0) 5 0.149192D+01 0.173746 0.400066 Vib (V=0) 6 0.139052D+01 0.143177 0.329677 Vib (V=0) 7 0.138439D+01 0.141260 0.325263 Vib (V=0) 8 0.116667D+01 0.066947 0.154152 Vib (V=0) 9 0.113873D+01 0.056420 0.129913 Vib (V=0) 10 0.110719D+01 0.044222 0.101826 Vib (V=0) 11 0.106210D+01 0.026166 0.060248 Vib (V=0) 12 0.105300D+01 0.022429 0.051644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100637D+07 6.002758 13.821860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077767 0.000029366 0.000046903 2 6 0.000044990 -0.000013273 0.000021820 3 6 0.000103561 0.000067391 -0.000003333 4 6 -0.000146532 0.000029951 0.000163767 5 1 0.000075337 -0.000038927 -0.000022607 6 1 0.000098241 0.000035242 -0.000042818 7 1 0.000053419 -0.000109302 0.000037688 8 1 0.000057586 0.000017922 -0.000079676 9 6 -0.000136975 0.000128194 0.000127101 10 1 0.000016718 -0.000077048 -0.000139945 11 1 -0.000007751 0.000014093 -0.000044222 12 6 -0.000024840 -0.000115435 0.000036197 13 1 0.000006174 0.000035131 -0.000119766 14 1 0.000001318 0.000025036 0.000007967 15 6 0.000054477 -0.000008141 -0.000016055 16 8 -0.000000653 0.000002661 -0.000082989 17 6 0.000027309 0.000074894 -0.000009489 18 6 -0.000144748 0.000127390 -0.000037545 19 6 -0.000194223 -0.000162948 0.000227582 20 1 0.000100685 -0.000022085 -0.000032274 21 1 0.000162647 -0.000048918 -0.000077248 22 8 -0.000045885 -0.000070934 0.000019758 23 8 -0.000023088 0.000079740 0.000019183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227582 RMS 0.000082213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112696 RMS 0.000016691 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 --- -0.01872 0.00017 0.00114 0.00272 0.00274 Eigenvalues --- 0.00364 0.00425 0.00428 0.00726 0.00756 Eigenvalues --- 0.00778 0.00965 0.00975 0.01193 0.01226 Eigenvalues --- 0.01269 0.01431 0.01463 0.01653 0.01660 Eigenvalues --- 0.01734 0.01758 0.02038 0.02068 0.02178 Eigenvalues --- 0.02370 0.02857 0.02911 0.02999 0.03360 Eigenvalues --- 0.03623 0.04304 0.04322 0.04978 0.05818 Eigenvalues --- 0.06540 0.06971 0.07467 0.09094 0.10638 Eigenvalues --- 0.11165 0.11246 0.11290 0.15930 0.18876 Eigenvalues --- 0.20716 0.21404 0.22981 0.26080 0.27945 Eigenvalues --- 0.28094 0.29618 0.30509 0.30801 0.31363 Eigenvalues --- 0.34936 0.36585 0.37008 0.39648 0.39789 Eigenvalues --- 0.46674 0.80708 0.81990 Eigenvectors required to have negative eigenvalues: R9 R15 R21 R20 R10 1 0.31639 0.31482 0.22437 0.22255 0.16649 R16 R14 R33 R26 R8 1 0.16561 0.16463 0.16361 0.16329 0.16322 Angle between quadratic step and forces= 81.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631892 RMS(Int)= 0.00007608 Iteration 2 RMS(Cart)= 0.00003418 RMS(Int)= 0.00004542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58941 0.00000 0.00000 -0.00043 -0.00041 2.58900 R2 2.64059 0.00008 0.00000 0.00049 0.00050 2.64109 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 5.14835 -0.00001 0.00000 0.00634 0.00632 5.15467 R5 5.21910 0.00004 0.00000 0.01420 0.01423 5.23333 R6 2.02959 0.00001 0.00000 -0.00006 -0.00004 2.02955 R7 2.87077 -0.00003 0.00000 -0.00061 -0.00056 2.87021 R8 5.34581 -0.00002 0.00000 0.01332 0.01327 5.35907 R9 4.26864 -0.00002 0.00000 0.00356 0.00354 4.27217 R10 4.73829 0.00001 0.00000 -0.00165 -0.00164 4.73665 R11 2.58913 0.00000 0.00000 -0.00015 -0.00012 2.58900 R12 2.02978 -0.00007 0.00000 -0.00026 -0.00024 2.02954 R13 2.87013 -0.00005 0.00000 0.00003 0.00008 2.87021 R14 5.37213 -0.00002 0.00000 -0.01309 -0.01315 5.35898 R15 4.27296 0.00000 0.00000 -0.00079 -0.00081 4.27214 R16 4.72804 0.00001 0.00000 0.00865 0.00866 4.73669 R17 2.02794 0.00000 0.00000 0.00002 0.00002 2.02796 R18 5.15983 -0.00001 0.00000 -0.00520 -0.00523 5.15460 R19 5.24118 0.00002 0.00000 -0.00800 -0.00796 5.23322 R20 4.98808 -0.00005 0.00000 -0.00388 -0.00388 4.98420 R21 4.98324 -0.00005 0.00000 0.00098 0.00098 4.98422 R22 2.03924 -0.00003 0.00000 -0.00027 -0.00022 2.03903 R23 2.05010 -0.00002 0.00000 -0.00017 -0.00017 2.04993 R24 2.94539 0.00007 0.00000 0.00036 0.00043 2.94582 R25 5.50793 0.00001 0.00000 0.00270 0.00266 5.51058 R26 5.48887 -0.00001 0.00000 0.00337 0.00330 5.49217 R27 5.07062 0.00001 0.00000 -0.04516 -0.04525 5.02536 R28 4.58891 -0.00002 0.00000 -0.00514 -0.00511 4.58380 R29 5.05759 0.00001 0.00000 0.02131 0.02137 5.07896 R30 2.03899 -0.00002 0.00000 -0.00001 0.00001 2.03900 R31 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R32 5.51372 0.00001 0.00000 -0.00321 -0.00325 5.51047 R33 5.49333 -0.00002 0.00000 -0.00116 -0.00122 5.49211 R34 4.58495 -0.00001 0.00000 -0.00133 -0.00130 4.58365 R35 4.98380 0.00001 0.00000 0.04195 0.04185 5.02566 R36 5.10889 0.00001 0.00000 -0.03040 -0.03037 5.07852 R37 2.63692 0.00004 0.00000 0.00022 0.00034 2.63726 R38 2.79938 -0.00003 0.00000 0.00013 0.00015 2.79953 R39 2.25090 0.00003 0.00000 0.00008 0.00017 2.25107 R40 2.63730 0.00003 0.00000 -0.00016 -0.00007 2.63723 R41 2.79956 -0.00001 0.00000 -0.00006 -0.00003 2.79953 R42 2.25096 0.00004 0.00000 0.00002 0.00009 2.25105 R43 2.59488 0.00011 0.00000 -0.00005 -0.00004 2.59484 R44 2.00937 -0.00003 0.00000 -0.00001 0.00002 2.00939 R45 2.00921 0.00001 0.00000 0.00016 0.00018 2.00939 A1 2.07674 0.00000 0.00000 0.00004 0.00004 2.07678 A2 2.09606 -0.00002 0.00000 -0.00023 -0.00023 2.09583 A3 2.08355 0.00002 0.00000 -0.00004 -0.00004 2.08351 A4 1.56628 0.00001 0.00000 0.00005 0.00003 1.56631 A5 1.79371 0.00001 0.00000 0.00357 0.00352 1.79723 A6 1.96608 -0.00003 0.00000 -0.00015 -0.00014 1.96595 A7 1.57727 -0.00003 0.00000 0.00099 0.00103 1.57830 A8 2.09538 0.00001 0.00000 0.00007 0.00008 2.09546 A9 2.08781 -0.00002 0.00000 -0.00035 -0.00034 2.08747 A10 2.17977 0.00000 0.00000 -0.00155 -0.00159 2.17818 A11 2.02345 0.00002 0.00000 0.00083 0.00082 2.02427 A12 1.50981 -0.00001 0.00000 0.00554 0.00553 1.51534 A13 1.43616 -0.00002 0.00000 -0.00568 -0.00567 1.43050 A14 2.15142 0.00001 0.00000 -0.00277 -0.00284 2.14858 A15 0.84644 -0.00001 0.00000 -0.00156 -0.00156 0.84488 A16 2.09477 0.00001 0.00000 0.00068 0.00068 2.09545 A17 2.08679 -0.00001 0.00000 0.00066 0.00068 2.08747 A18 2.17688 0.00000 0.00000 0.00135 0.00132 2.17819 A19 2.02476 0.00000 0.00000 -0.00048 -0.00048 2.02427 A20 1.52356 -0.00001 0.00000 -0.00827 -0.00828 1.51528 A21 1.42762 0.00000 0.00000 0.00290 0.00292 1.43054 A22 2.14644 0.00000 0.00000 0.00226 0.00219 2.14863 A23 0.84402 -0.00001 0.00000 0.00087 0.00087 0.84489 A24 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A25 2.08348 0.00001 0.00000 0.00003 0.00003 2.08351 A26 1.56640 0.00000 0.00000 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File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 13:12:52 2012.